Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1988. 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-Mar-2015 ****************************************** %chk=D:\Session 10\Chair TS\HF 3-21G\potential chair ts aed12.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ potential chair ts aed12 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06289 -0.28333 1.24457 H -1.23482 0.23114 2.16949 H -0.70458 -1.29424 1.29936 C -1.29368 0.33112 0. H -1.65239 1.34506 0. C -1.06289 -0.28333 -1.24457 H -1.23482 0.23114 -2.16949 H -0.70458 -1.29424 -1.29936 C 1.06289 0.28333 1.24457 H 1.23482 -0.23114 2.16949 H 0.70458 1.29424 1.29936 C 1.29368 -0.33112 0. H 1.65239 -1.34506 0. C 1.06289 0.28333 -1.24457 H 1.23482 -0.23114 -2.16949 H 0.70458 1.29424 -1.29936 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.407 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0755 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.407 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.407 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0755 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.407 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.46 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8145 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 91.7968 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.7255 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 85.4156 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 92.6373 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.8005 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.3877 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.8005 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.8145 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7255 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 92.6373 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.46 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 91.7968 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 85.4156 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 91.7968 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 85.4156 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 92.6373 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.46 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 121.8145 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 120.7255 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.8005 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 124.3877 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.8005 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 92.6373 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 91.7968 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 85.4156 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.8145 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.7255 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.46 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.006 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 178.7457 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.9953 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -1.2436 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -93.7624 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 84.9893 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 60.6841 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.7238 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.3487 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.7238 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -174.1317 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 65.2434 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.3487 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 65.2434 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -55.3815 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -178.7457 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 1.2436 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -84.9893 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 0.006 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 179.9953 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 93.7624 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 55.3815 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.3487 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -65.2434 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.3487 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -60.6841 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.7238 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -65.2434 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.7238 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 174.1317 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -93.7624 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 84.9893 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -0.006 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 178.7457 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -179.9953 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -1.2436 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -84.9893 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -178.7457 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 1.2436 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 93.7624 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 0.006 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 179.9953 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062885 -0.283328 1.244568 2 1 0 -1.234818 0.231136 2.169488 3 1 0 -0.704580 -1.294237 1.299365 4 6 0 -1.293677 0.331115 0.000000 5 1 0 -1.652385 1.345058 0.000000 6 6 0 -1.062885 -0.283328 -1.244568 7 1 0 -1.234818 0.231136 -2.169488 8 1 0 -0.704580 -1.294237 -1.299365 9 6 0 1.062885 0.283328 1.244568 10 1 0 1.234818 -0.231136 2.169488 11 1 0 0.704580 1.294237 1.299365 12 6 0 1.293677 -0.331115 0.000000 13 1 0 1.652385 -1.345058 0.000000 14 6 0 1.062885 0.283328 -1.244568 15 1 0 1.234818 -0.231136 -2.169488 16 1 0 0.704580 1.294237 -1.299365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072245 0.000000 3 H 1.073929 1.834401 0.000000 4 C 1.407038 2.172588 2.162673 0.000000 5 H 2.132627 2.474240 3.090722 1.075524 0.000000 6 C 2.489136 3.456879 2.760782 1.407038 2.132627 7 H 3.456879 4.338976 3.826337 2.172588 2.474240 8 H 2.760782 3.826337 2.598730 2.162673 3.090722 9 C 2.200000 2.477426 2.369735 2.665449 3.170003 10 H 2.477426 2.512528 2.376670 3.378771 3.940432 11 H 2.369735 2.376670 2.947189 2.570794 2.691880 12 C 2.665449 3.378771 2.570794 2.670758 3.389519 13 H 3.170003 3.940432 2.691880 3.389519 4.261248 14 C 3.322017 4.115573 3.476239 2.665449 3.170003 15 H 4.115573 5.013931 4.113926 3.378771 3.940432 16 H 3.476239 4.113926 3.929290 2.570794 2.691880 6 7 8 9 10 6 C 0.000000 7 H 1.072245 0.000000 8 H 1.073929 1.834401 0.000000 9 C 3.322017 4.115573 3.476239 0.000000 10 H 4.115573 5.013931 4.113926 1.072245 0.000000 11 H 3.476239 4.113926 3.929290 1.073929 1.834401 12 C 2.665449 3.378771 2.570794 1.407038 2.172588 13 H 3.170003 3.940432 2.691880 2.132627 2.474240 14 C 2.200000 2.477426 2.369735 2.489136 3.456879 15 H 2.477426 2.512528 2.376670 3.456879 4.338976 16 H 2.369735 2.376670 2.947189 2.760782 3.826337 11 12 13 14 15 11 H 0.000000 12 C 2.162673 0.000000 13 H 3.090722 1.075524 0.000000 14 C 2.760782 1.407038 2.132627 0.000000 15 H 3.826337 2.172588 2.474240 1.072245 0.000000 16 H 2.598730 2.162673 3.090722 1.073929 1.834401 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 -0.304819 1.056923 1.244568 2 1 0 0.206053 1.239250 2.169488 3 1 0 -1.308256 0.678195 1.299365 4 6 0 0.304819 1.300124 0.000000 5 1 0 1.311280 1.679316 0.000000 6 6 0 -0.304819 1.056923 -1.244568 7 1 0 0.206053 1.239250 -2.169488 8 1 0 -1.308256 0.678195 -1.299365 9 6 0 0.304819 -1.056923 1.244568 10 1 0 -0.206053 -1.239250 2.169488 11 1 0 1.308256 -0.678195 1.299365 12 6 0 -0.304819 -1.300124 0.000000 13 1 0 -1.311280 -1.679316 0.000000 14 6 0 0.304819 -1.056923 -1.244568 15 1 0 -0.206053 -1.239250 -2.169488 16 1 0 1.308256 -0.678195 -1.299365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3130334 4.0383815 2.4270366 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3119582272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.72D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.575465696 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0027 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.62D-02 7.88D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 1.77D-03 1.76D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 5.45D-05 2.03D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 8.90D-07 2.33D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 1.34D-08 2.04D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 1.41D-10 1.88D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 1.46D-12 2.13D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.30D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 111 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 (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17459 -11.17390 -11.17358 -11.17338 -11.15993 Alpha occ. eigenvalues -- -11.15958 -1.09002 -1.02028 -0.95140 -0.86942 Alpha occ. eigenvalues -- -0.76557 -0.75375 -0.65196 -0.63641 -0.61343 Alpha occ. eigenvalues -- -0.57684 -0.54278 -0.51805 -0.50473 -0.49796 Alpha occ. eigenvalues -- -0.47517 -0.29159 -0.28063 Alpha virt. eigenvalues -- 0.13589 0.18099 0.26843 0.27610 0.28427 Alpha virt. eigenvalues -- 0.29284 0.33131 0.34489 0.36612 0.37120 Alpha virt. eigenvalues -- 0.38385 0.39065 0.41779 0.52277 0.55282 Alpha virt. eigenvalues -- 0.57001 0.59711 0.88698 0.88998 0.92182 Alpha virt. eigenvalues -- 0.94897 0.97201 1.00132 1.02825 1.04414 Alpha virt. eigenvalues -- 1.05173 1.08499 1.11962 1.15692 1.17992 Alpha virt. eigenvalues -- 1.22182 1.27205 1.30822 1.31999 1.34875 Alpha virt. eigenvalues -- 1.36083 1.37231 1.41880 1.42060 1.42419 Alpha virt. eigenvalues -- 1.48750 1.54195 1.61807 1.62667 1.71345 Alpha virt. eigenvalues -- 1.77031 1.82458 2.12283 2.16629 2.27421 Alpha virt. eigenvalues -- 2.72991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349615 0.389945 0.397668 0.457064 -0.038630 -0.086799 2 H 0.389945 0.455139 -0.021031 -0.044174 -0.001024 0.002116 3 H 0.397668 -0.021031 0.457068 -0.048571 0.001775 0.001640 4 C 0.457064 -0.044174 -0.048571 5.309255 0.402780 0.457064 5 H -0.038630 -0.001024 0.001775 0.402780 0.457077 -0.038630 6 C -0.086799 0.002116 0.001640 0.457064 -0.038630 5.349615 7 H 0.002116 -0.000039 0.000005 -0.044174 -0.001024 0.389945 8 H 0.001640 0.000005 0.001280 -0.048571 0.001775 0.397668 9 C 0.048108 -0.006101 -0.015026 -0.050661 0.000355 -0.014116 10 H -0.006101 -0.000526 -0.000750 0.000955 -0.000008 0.000085 11 H -0.015026 -0.000750 0.001132 -0.005044 0.000580 0.000417 12 C -0.050661 0.000955 -0.005044 -0.081183 0.000593 -0.050661 13 H 0.000355 -0.000008 0.000580 0.000593 0.000003 0.000355 14 C -0.014116 0.000085 0.000417 -0.050661 0.000355 0.048108 15 H 0.000085 0.000000 -0.000001 0.000955 -0.000008 -0.006101 16 H 0.000417 -0.000001 0.000017 -0.005044 0.000580 -0.015026 7 8 9 10 11 12 1 C 0.002116 0.001640 0.048108 -0.006101 -0.015026 -0.050661 2 H -0.000039 0.000005 -0.006101 -0.000526 -0.000750 0.000955 3 H 0.000005 0.001280 -0.015026 -0.000750 0.001132 -0.005044 4 C -0.044174 -0.048571 -0.050661 0.000955 -0.005044 -0.081183 5 H -0.001024 0.001775 0.000355 -0.000008 0.000580 0.000593 6 C 0.389945 0.397668 -0.014116 0.000085 0.000417 -0.050661 7 H 0.455139 -0.021031 0.000085 0.000000 -0.000001 0.000955 8 H -0.021031 0.457068 0.000417 -0.000001 0.000017 -0.005044 9 C 0.000085 0.000417 5.349615 0.389945 0.397668 0.457064 10 H 0.000000 -0.000001 0.389945 0.455139 -0.021031 -0.044174 11 H -0.000001 0.000017 0.397668 -0.021031 0.457068 -0.048571 12 C 0.000955 -0.005044 0.457064 -0.044174 -0.048571 5.309255 13 H -0.000008 0.000580 -0.038630 -0.001024 0.001775 0.402780 14 C -0.006101 -0.015026 -0.086799 0.002116 0.001640 0.457064 15 H -0.000526 -0.000750 0.002116 -0.000039 0.000005 -0.044174 16 H -0.000750 0.001132 0.001640 0.000005 0.001280 -0.048571 13 14 15 16 1 C 0.000355 -0.014116 0.000085 0.000417 2 H -0.000008 0.000085 0.000000 -0.000001 3 H 0.000580 0.000417 -0.000001 0.000017 4 C 0.000593 -0.050661 0.000955 -0.005044 5 H 0.000003 0.000355 -0.000008 0.000580 6 C 0.000355 0.048108 -0.006101 -0.015026 7 H -0.000008 -0.006101 -0.000526 -0.000750 8 H 0.000580 -0.015026 -0.000750 0.001132 9 C -0.038630 -0.086799 0.002116 0.001640 10 H -0.001024 0.002116 -0.000039 0.000005 11 H 0.001775 0.001640 0.000005 0.001280 12 C 0.402780 0.457064 -0.044174 -0.048571 13 H 0.457077 -0.038630 -0.001024 0.001775 14 C -0.038630 5.349615 0.389945 0.397668 15 H -0.001024 0.389945 0.455139 -0.021031 16 H 0.001775 0.397668 -0.021031 0.457068 Mulliken charges: 1 1 C -0.435680 2 H 0.225410 3 H 0.228839 4 C -0.250587 5 H 0.213449 6 C -0.435680 7 H 0.225410 8 H 0.228839 9 C -0.435680 10 H 0.225410 11 H 0.228839 12 C -0.250587 13 H 0.213449 14 C -0.435680 15 H 0.225410 16 H 0.228839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018569 4 C -0.037138 6 C 0.018569 9 C 0.018569 12 C -0.037138 14 C 0.018569 APT charges: 1 1 C -0.827225 2 H 0.517404 3 H 0.336637 4 C -0.521436 5 H 0.467805 6 C -0.827225 7 H 0.517404 8 H 0.336637 9 C -0.827225 10 H 0.517404 11 H 0.336637 12 C -0.521436 13 H 0.467805 14 C -0.827225 15 H 0.517404 16 H 0.336637 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026816 4 C -0.053631 6 C 0.026816 9 C 0.026816 12 C -0.053631 14 C 0.026816 Electronic spatial extent (au): = 578.2355 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= -36.9559 YY= -46.6653 ZZ= -34.7818 XY= 3.2285 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5118 YY= -7.1976 ZZ= 4.6858 XY= 3.2285 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= -91.8739 YYYY= -406.0026 ZZZZ= -315.5217 XXXY= 9.4507 XXXZ= 0.0000 YYYX= 18.4852 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.2076 XXZZ= -72.1427 YYZZ= -118.5538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.0275 N-N= 2.293119582272D+02 E-N=-9.966265887452D+02 KE= 2.309616201837D+02 Symmetry AG KE= 7.459626016629D+01 Symmetry BG KE= 3.949342349300D+01 Symmetry AU KE= 4.113517338778D+01 Symmetry BU KE= 7.573676313664D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.137 -0.230 66.669 0.000 0.000 80.748 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 0.030497416 0.021525629 -0.035063889 2 1 -0.009421606 -0.002591813 -0.001006835 3 1 -0.018327468 -0.002839093 0.001121610 4 6 -0.050943543 -0.035157124 0.000000000 5 1 0.000568609 0.000257239 0.000000000 6 6 0.030497416 0.021525629 0.035063889 7 1 -0.009421606 -0.002591813 0.001006835 8 1 -0.018327468 -0.002839093 -0.001121610 9 6 -0.030497416 -0.021525629 -0.035063889 10 1 0.009421606 0.002591813 -0.001006835 11 1 0.018327468 0.002839093 0.001121610 12 6 0.050943543 0.035157124 0.000000000 13 1 -0.000568609 -0.000257239 0.000000000 14 6 -0.030497416 -0.021525629 0.035063889 15 1 0.009421606 0.002591813 0.001006835 16 1 0.018327468 0.002839093 -0.001121610 ------------------------------------------------------------------- Cartesian Forces: Max 0.050943543 RMS 0.020372495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034402416 RMS 0.010054570 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 --- -0.06908 0.00818 0.00949 0.01483 0.01556 Eigenvalues --- 0.01613 0.02564 0.03368 0.03667 0.04087 Eigenvalues --- 0.04150 0.04169 0.05664 0.06037 0.06057 Eigenvalues --- 0.06072 0.06087 0.06354 0.06808 0.07420 Eigenvalues --- 0.07961 0.08252 0.10484 0.13582 0.14236 Eigenvalues --- 0.14453 0.14958 0.16797 0.30273 0.38748 Eigenvalues --- 0.39040 0.39680 0.39767 0.39836 0.39885 Eigenvalues --- 0.40309 0.40311 0.40506 0.40510 0.41720 Eigenvalues --- 0.43951 0.48109 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 R6 1 0.53414 -0.53414 0.15916 0.15916 -0.15916 R14 D16 D38 D2 D34 1 -0.15916 0.13235 0.13235 0.13235 0.13235 RFO step: Lambda0=0.000000000D+00 Lambda=-4.36856318D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06171406 RMS(Int)= 0.00427318 Iteration 2 RMS(Cart)= 0.00295686 RMS(Int)= 0.00278530 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00278528 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00278528 ClnCor: largest displacement from symmetrization is 4.76D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02625 -0.00060 0.00000 0.00027 0.00027 2.02652 R2 2.02943 -0.00339 0.00000 -0.00566 -0.00566 2.02378 R3 2.65892 -0.03440 0.00000 -0.06122 -0.06122 2.59769 R4 4.15740 0.02203 0.00000 0.02118 0.02118 4.17858 R5 2.03245 0.00005 0.00000 -0.00017 -0.00017 2.03228 R6 2.65892 -0.03440 0.00000 -0.06122 -0.06122 2.59769 R7 2.02625 -0.00060 0.00000 0.00027 0.00027 2.02652 R8 2.02943 -0.00339 0.00000 -0.00566 -0.00566 2.02378 R9 4.15740 0.02203 0.00000 0.02118 0.02118 4.17858 R10 2.02625 -0.00060 0.00000 0.00027 0.00027 2.02652 R11 2.02943 -0.00339 0.00000 -0.00566 -0.00566 2.02378 R12 2.65892 -0.03440 0.00000 -0.06122 -0.06122 2.59769 R13 2.03245 0.00005 0.00000 -0.00017 -0.00017 2.03228 R14 2.65892 -0.03440 0.00000 -0.06122 -0.06122 2.59769 R15 2.02625 -0.00060 0.00000 0.00027 0.00027 2.02652 R16 2.02943 -0.00339 0.00000 -0.00566 -0.00566 2.02378 A1 2.05006 0.00018 0.00000 0.00214 -0.00534 2.04472 A2 2.12606 -0.00345 0.00000 -0.01070 -0.01684 2.10923 A3 1.60216 0.00639 0.00000 0.06679 0.06646 1.66862 A4 2.10706 0.00326 0.00000 0.00859 0.00081 2.10787 A5 1.49078 0.00487 0.00000 0.07148 0.07079 1.56157 A6 1.61683 0.00534 0.00000 0.05492 0.05622 1.67305 A7 2.05601 0.00291 0.00000 0.01298 0.01256 2.06856 A8 2.17097 -0.00599 0.00000 -0.02796 -0.03235 2.13862 A9 2.05601 0.00291 0.00000 0.01298 0.01256 2.06856 A10 2.12606 -0.00345 0.00000 -0.01070 -0.01684 2.10923 A11 2.10706 0.00326 0.00000 0.00859 0.00081 2.10787 A12 1.61683 0.00534 0.00000 0.05492 0.05622 1.67305 A13 2.05006 0.00018 0.00000 0.00214 -0.00534 2.04472 A14 1.60216 0.00639 0.00000 0.06679 0.06646 1.66862 A15 1.49078 0.00487 0.00000 0.07148 0.07079 1.56157 A16 1.60216 0.00639 0.00000 0.06679 0.06646 1.66862 A17 1.49078 0.00487 0.00000 0.07148 0.07079 1.56157 A18 1.61683 0.00534 0.00000 0.05492 0.05622 1.67305 A19 2.05006 0.00018 0.00000 0.00214 -0.00534 2.04472 A20 2.12606 -0.00345 0.00000 -0.01070 -0.01684 2.10923 A21 2.10706 0.00326 0.00000 0.00859 0.00081 2.10787 A22 2.05601 0.00291 0.00000 0.01298 0.01256 2.06856 A23 2.17097 -0.00599 0.00000 -0.02796 -0.03235 2.13862 A24 2.05601 0.00291 0.00000 0.01298 0.01256 2.06856 A25 1.61683 0.00534 0.00000 0.05492 0.05622 1.67305 A26 1.60216 0.00639 0.00000 0.06679 0.06646 1.66862 A27 1.49078 0.00487 0.00000 0.07148 0.07079 1.56157 A28 2.12606 -0.00345 0.00000 -0.01070 -0.01684 2.10923 A29 2.10706 0.00326 0.00000 0.00859 0.00081 2.10787 A30 2.05006 0.00018 0.00000 0.00214 -0.00534 2.04472 D1 -0.00010 0.01020 0.00000 0.12190 0.12120 0.12109 D2 3.11970 0.00104 0.00000 0.01040 0.01018 3.12988 D3 -3.14151 -0.00923 0.00000 -0.10607 -0.10588 3.03579 D4 -0.02171 -0.01840 0.00000 -0.21756 -0.21690 -0.23861 D5 -1.63646 -0.00038 0.00000 0.00970 0.01019 -1.62627 D6 1.48334 -0.00954 0.00000 -0.10179 -0.10083 1.38252 D7 1.05914 0.00019 0.00000 -0.01408 -0.01375 1.04539 D8 -0.99002 0.00051 0.00000 -0.01083 -0.01079 -1.00080 D9 -3.09532 -0.00245 0.00000 -0.01627 -0.01540 -3.11072 D10 -0.99002 0.00051 0.00000 -0.01083 -0.01079 -1.00080 D11 -3.03917 0.00083 0.00000 -0.00759 -0.00782 -3.04700 D12 1.13871 -0.00213 0.00000 -0.01302 -0.01244 1.12627 D13 -3.09532 -0.00245 0.00000 -0.01627 -0.01540 -3.11072 D14 1.13871 -0.00213 0.00000 -0.01302 -0.01244 1.12627 D15 -0.96659 -0.00508 0.00000 -0.01846 -0.01706 -0.98365 D16 -3.11970 -0.00104 0.00000 -0.01040 -0.01018 -3.12988 D17 0.02171 0.01840 0.00000 0.21756 0.21690 0.23861 D18 -1.48334 0.00954 0.00000 0.10179 0.10083 -1.38252 D19 0.00010 -0.01020 0.00000 -0.12190 -0.12120 -0.12109 D20 3.14151 0.00923 0.00000 0.10607 0.10588 -3.03579 D21 1.63646 0.00038 0.00000 -0.00970 -0.01019 1.62627 D22 0.96659 0.00508 0.00000 0.01846 0.01706 0.98365 D23 3.09532 0.00245 0.00000 0.01627 0.01540 3.11072 D24 -1.13871 0.00213 0.00000 0.01302 0.01244 -1.12627 D25 3.09532 0.00245 0.00000 0.01627 0.01540 3.11072 D26 -1.05914 -0.00019 0.00000 0.01408 0.01375 -1.04539 D27 0.99002 -0.00051 0.00000 0.01083 0.01079 1.00080 D28 -1.13871 0.00213 0.00000 0.01302 0.01244 -1.12627 D29 0.99002 -0.00051 0.00000 0.01083 0.01079 1.00080 D30 3.03917 -0.00083 0.00000 0.00759 0.00782 3.04700 D31 -1.63646 -0.00038 0.00000 0.00970 0.01019 -1.62627 D32 1.48334 -0.00954 0.00000 -0.10179 -0.10083 1.38252 D33 -0.00010 0.01020 0.00000 0.12190 0.12120 0.12109 D34 3.11970 0.00104 0.00000 0.01040 0.01018 3.12988 D35 -3.14151 -0.00923 0.00000 -0.10607 -0.10588 3.03579 D36 -0.02171 -0.01840 0.00000 -0.21756 -0.21690 -0.23861 D37 -1.48334 0.00954 0.00000 0.10179 0.10083 -1.38252 D38 -3.11970 -0.00104 0.00000 -0.01040 -0.01018 -3.12988 D39 0.02171 0.01840 0.00000 0.21756 0.21690 0.23861 D40 1.63646 0.00038 0.00000 -0.00970 -0.01019 1.62627 D41 0.00010 -0.01020 0.00000 -0.12190 -0.12120 -0.12109 D42 3.14151 0.00923 0.00000 0.10607 0.10588 -3.03579 Item Value Threshold Converged? Maximum Force 0.034402 0.000450 NO RMS Force 0.010055 0.000300 NO Maximum Displacement 0.174522 0.001800 NO RMS Displacement 0.063807 0.001200 NO Predicted change in Energy=-3.071220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071217 -0.273599 1.205379 2 1 0 -1.304543 0.216705 2.130134 3 1 0 -0.796932 -1.307575 1.256011 4 6 0 -1.366973 0.317352 0.000000 5 1 0 -1.733127 1.328536 0.000000 6 6 0 -1.071217 -0.273599 -1.205379 7 1 0 -1.304543 0.216705 -2.130134 8 1 0 -0.796932 -1.307575 -1.256011 9 6 0 1.071217 0.273599 1.205379 10 1 0 1.304543 -0.216705 2.130134 11 1 0 0.796932 1.307575 1.256011 12 6 0 1.366973 -0.317352 0.000000 13 1 0 1.733127 -1.328536 0.000000 14 6 0 1.071217 0.273599 -1.205379 15 1 0 1.304543 -0.216705 -2.130134 16 1 0 0.796932 1.307575 -1.256011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072386 0.000000 3 H 1.070936 1.828986 0.000000 4 C 1.374639 2.133424 2.131408 0.000000 5 H 2.111374 2.440763 3.066449 1.075436 0.000000 6 C 2.410757 3.379420 2.683800 1.374639 2.111374 7 H 3.379420 4.260268 3.747943 2.133424 2.440763 8 H 2.683800 3.747943 2.512023 2.131408 3.066449 9 C 2.211209 2.550028 2.447990 2.720224 3.229578 10 H 2.550028 2.644839 2.523943 3.458277 4.019040 11 H 2.447990 2.523943 3.062584 2.690835 2.824749 12 C 2.720224 3.458277 2.690835 2.806654 3.509924 13 H 3.229578 4.019040 2.824749 3.509924 4.367488 14 C 3.271268 4.095499 3.471100 2.720224 3.229578 15 H 4.095499 5.014484 4.131849 3.458277 4.019040 16 H 3.471100 4.131849 3.961020 2.690835 2.824749 6 7 8 9 10 6 C 0.000000 7 H 1.072386 0.000000 8 H 1.070936 1.828986 0.000000 9 C 3.271268 4.095499 3.471100 0.000000 10 H 4.095499 5.014484 4.131849 1.072386 0.000000 11 H 3.471100 4.131849 3.961020 1.070936 1.828986 12 C 2.720224 3.458277 2.690835 1.374639 2.133424 13 H 3.229578 4.019040 2.824749 2.111374 2.440763 14 C 2.211209 2.550028 2.447990 2.410757 3.379420 15 H 2.550028 2.644839 2.523943 3.379420 4.260268 16 H 2.447990 2.523943 3.062584 2.683800 3.747943 11 12 13 14 15 11 H 0.000000 12 C 2.131408 0.000000 13 H 3.066449 1.075436 0.000000 14 C 2.683800 1.374639 2.111374 0.000000 15 H 3.747943 2.133424 2.440763 1.072386 0.000000 16 H 2.512023 2.131408 3.066449 1.070936 1.828986 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 1.105604 1.205379 2 1 0 0.532794 1.210340 2.130134 3 1 0 -1.069693 1.095725 1.256011 4 6 0 0.645760 1.245922 0.000000 5 1 0 1.716103 1.350455 0.000000 6 6 0 0.000000 1.105604 -1.205379 7 1 0 0.532794 1.210340 -2.130134 8 1 0 -1.069693 1.095725 -1.256011 9 6 0 0.000000 -1.105604 1.205379 10 1 0 -0.532794 -1.210340 2.130134 11 1 0 1.069693 -1.095725 1.256011 12 6 0 -0.645760 -1.245922 0.000000 13 1 0 -1.716103 -1.350455 0.000000 14 6 0 0.000000 -1.105604 -1.205379 15 1 0 -0.532794 -1.210340 -2.130134 16 1 0 1.069693 -1.095725 -1.256011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530217 3.8271211 2.4084186 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9241733158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.60D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "D:\Session 10\Chair TS\HF 3-21G\potential chair ts aed12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991025 0.000000 0.000000 0.133678 Ang= 15.36 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (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) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.605680150 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023786685 0.010156608 -0.001202123 2 1 -0.004081947 -0.002638032 0.000718930 3 1 -0.009119922 -0.002232051 0.001359229 4 6 -0.028930583 -0.009344545 0.000000000 5 1 0.000683114 0.000382640 0.000000000 6 6 0.023786685 0.010156608 0.001202123 7 1 -0.004081947 -0.002638032 -0.000718930 8 1 -0.009119922 -0.002232051 -0.001359229 9 6 -0.023786685 -0.010156608 -0.001202123 10 1 0.004081947 0.002638032 0.000718930 11 1 0.009119922 0.002232051 0.001359229 12 6 0.028930583 0.009344545 0.000000000 13 1 -0.000683114 -0.000382640 0.000000000 14 6 -0.023786685 -0.010156608 0.001202123 15 1 0.004081947 0.002638032 -0.000718930 16 1 0.009119922 0.002232051 -0.001359229 ------------------------------------------------------------------- Cartesian Forces: Max 0.028930583 RMS 0.010193973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009209452 RMS 0.002902632 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 --- -0.06890 0.00817 0.01198 0.01482 0.01543 Eigenvalues --- 0.01624 0.02553 0.03353 0.03658 0.04066 Eigenvalues --- 0.04125 0.04144 0.05628 0.06027 0.06047 Eigenvalues --- 0.06067 0.06080 0.06336 0.06779 0.07394 Eigenvalues --- 0.07915 0.08218 0.10114 0.13506 0.14100 Eigenvalues --- 0.14354 0.14866 0.16728 0.30234 0.38738 Eigenvalues --- 0.39045 0.39680 0.39767 0.39835 0.39884 Eigenvalues --- 0.40307 0.40311 0.40506 0.40509 0.41677 Eigenvalues --- 0.43944 0.49040 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 R6 1 0.53547 -0.53547 0.15955 0.15955 -0.15955 R14 D16 D38 D2 D34 1 -0.15955 0.13157 0.13157 0.13157 0.13157 RFO step: Lambda0=0.000000000D+00 Lambda=-1.67598747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.02998167 RMS(Int)= 0.00456160 Iteration 2 RMS(Cart)= 0.00331861 RMS(Int)= 0.00260882 Iteration 3 RMS(Cart)= 0.00001170 RMS(Int)= 0.00260879 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00260879 ClnCor: largest displacement from symmetrization is 3.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02652 0.00030 0.00000 0.00179 0.00179 2.02831 R2 2.02378 -0.00012 0.00000 0.00096 0.00096 2.02474 R3 2.59769 0.00188 0.00000 0.01705 0.01705 2.61474 R4 4.17858 0.00323 0.00000 -0.13511 -0.13511 4.04347 R5 2.03228 0.00013 0.00000 -0.00088 -0.00088 2.03140 R6 2.59769 0.00188 0.00000 0.01705 0.01705 2.61474 R7 2.02652 0.00030 0.00000 0.00179 0.00179 2.02831 R8 2.02378 -0.00012 0.00000 0.00096 0.00096 2.02474 R9 4.17858 0.00323 0.00000 -0.13511 -0.13511 4.04347 R10 2.02652 0.00030 0.00000 0.00179 0.00179 2.02831 R11 2.02378 -0.00012 0.00000 0.00096 0.00096 2.02474 R12 2.59769 0.00188 0.00000 0.01705 0.01705 2.61474 R13 2.03228 0.00013 0.00000 -0.00088 -0.00088 2.03140 R14 2.59769 0.00188 0.00000 0.01705 0.01705 2.61474 R15 2.02652 0.00030 0.00000 0.00179 0.00179 2.02831 R16 2.02378 -0.00012 0.00000 0.00096 0.00096 2.02474 A1 2.04472 -0.00105 0.00000 -0.01371 -0.02038 2.02434 A2 2.10923 -0.00054 0.00000 -0.01023 -0.01552 2.09371 A3 1.66862 0.00287 0.00000 0.05751 0.05703 1.72565 A4 2.10787 -0.00024 0.00000 -0.01678 -0.02420 2.08366 A5 1.56157 0.00290 0.00000 0.07050 0.07092 1.63249 A6 1.67305 0.00245 0.00000 0.05593 0.05712 1.73017 A7 2.06856 0.00025 0.00000 0.00529 0.00489 2.07345 A8 2.13862 -0.00103 0.00000 -0.02328 -0.02809 2.11053 A9 2.06856 0.00025 0.00000 0.00529 0.00489 2.07345 A10 2.10923 -0.00054 0.00000 -0.01023 -0.01552 2.09371 A11 2.10787 -0.00024 0.00000 -0.01678 -0.02420 2.08366 A12 1.67305 0.00245 0.00000 0.05593 0.05712 1.73017 A13 2.04472 -0.00105 0.00000 -0.01371 -0.02038 2.02434 A14 1.66862 0.00287 0.00000 0.05751 0.05703 1.72565 A15 1.56157 0.00290 0.00000 0.07050 0.07092 1.63249 A16 1.66862 0.00287 0.00000 0.05751 0.05703 1.72565 A17 1.56157 0.00290 0.00000 0.07050 0.07092 1.63249 A18 1.67305 0.00245 0.00000 0.05593 0.05712 1.73017 A19 2.04472 -0.00105 0.00000 -0.01371 -0.02038 2.02434 A20 2.10923 -0.00054 0.00000 -0.01023 -0.01552 2.09371 A21 2.10787 -0.00024 0.00000 -0.01678 -0.02420 2.08366 A22 2.06856 0.00025 0.00000 0.00529 0.00489 2.07345 A23 2.13862 -0.00103 0.00000 -0.02328 -0.02809 2.11053 A24 2.06856 0.00025 0.00000 0.00529 0.00489 2.07345 A25 1.67305 0.00245 0.00000 0.05593 0.05712 1.73017 A26 1.66862 0.00287 0.00000 0.05751 0.05703 1.72565 A27 1.56157 0.00290 0.00000 0.07050 0.07092 1.63249 A28 2.10923 -0.00054 0.00000 -0.01023 -0.01552 2.09371 A29 2.10787 -0.00024 0.00000 -0.01678 -0.02420 2.08366 A30 2.04472 -0.00105 0.00000 -0.01371 -0.02038 2.02434 D1 0.12109 0.00506 0.00000 0.11364 0.11250 0.23359 D2 3.12988 0.00045 0.00000 0.00120 0.00057 3.13045 D3 3.03579 -0.00460 0.00000 -0.10123 -0.09998 2.93581 D4 -0.23861 -0.00921 0.00000 -0.21367 -0.21191 -0.45051 D5 -1.62627 0.00024 0.00000 0.01276 0.01260 -1.61367 D6 1.38252 -0.00437 0.00000 -0.09968 -0.09933 1.28319 D7 1.04539 -0.00094 0.00000 -0.02249 -0.02243 1.02296 D8 -1.00080 -0.00031 0.00000 -0.01846 -0.01823 -1.01903 D9 -3.11072 -0.00052 0.00000 -0.01245 -0.01180 -3.12252 D10 -1.00080 -0.00031 0.00000 -0.01846 -0.01823 -1.01903 D11 -3.04700 0.00033 0.00000 -0.01443 -0.01402 -3.06102 D12 1.12627 0.00011 0.00000 -0.00842 -0.00759 1.11868 D13 -3.11072 -0.00052 0.00000 -0.01245 -0.01180 -3.12252 D14 1.12627 0.00011 0.00000 -0.00842 -0.00759 1.11868 D15 -0.98365 -0.00011 0.00000 -0.00240 -0.00116 -0.98481 D16 -3.12988 -0.00045 0.00000 -0.00120 -0.00057 -3.13045 D17 0.23861 0.00921 0.00000 0.21367 0.21191 0.45051 D18 -1.38252 0.00437 0.00000 0.09968 0.09933 -1.28319 D19 -0.12109 -0.00506 0.00000 -0.11364 -0.11250 -0.23359 D20 -3.03579 0.00460 0.00000 0.10123 0.09998 -2.93581 D21 1.62627 -0.00024 0.00000 -0.01276 -0.01260 1.61367 D22 0.98365 0.00011 0.00000 0.00240 0.00116 0.98481 D23 3.11072 0.00052 0.00000 0.01245 0.01180 3.12252 D24 -1.12627 -0.00011 0.00000 0.00842 0.00759 -1.11868 D25 3.11072 0.00052 0.00000 0.01245 0.01180 3.12252 D26 -1.04539 0.00094 0.00000 0.02249 0.02243 -1.02296 D27 1.00080 0.00031 0.00000 0.01846 0.01823 1.01903 D28 -1.12627 -0.00011 0.00000 0.00842 0.00759 -1.11868 D29 1.00080 0.00031 0.00000 0.01846 0.01823 1.01903 D30 3.04700 -0.00033 0.00000 0.01443 0.01402 3.06102 D31 -1.62627 0.00024 0.00000 0.01276 0.01260 -1.61367 D32 1.38252 -0.00437 0.00000 -0.09968 -0.09933 1.28319 D33 0.12109 0.00506 0.00000 0.11364 0.11250 0.23359 D34 3.12988 0.00045 0.00000 0.00120 0.00057 3.13045 D35 3.03579 -0.00460 0.00000 -0.10123 -0.09998 2.93581 D36 -0.23861 -0.00921 0.00000 -0.21367 -0.21191 -0.45051 D37 -1.38252 0.00437 0.00000 0.09968 0.09933 -1.28319 D38 -3.12988 -0.00045 0.00000 -0.00120 -0.00057 -3.13045 D39 0.23861 0.00921 0.00000 0.21367 0.21191 0.45051 D40 1.62627 -0.00024 0.00000 -0.01276 -0.01260 1.61367 D41 -0.12109 -0.00506 0.00000 -0.11364 -0.11250 -0.23359 D42 -3.03579 0.00460 0.00000 0.10123 0.09998 -2.93581 Item Value Threshold Converged? Maximum Force 0.009209 0.000450 NO RMS Force 0.002903 0.000300 NO Maximum Displacement 0.095506 0.001800 NO RMS Displacement 0.031937 0.001200 NO Predicted change in Energy=-1.177093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038177 -0.258418 1.203829 2 1 0 -1.324201 0.205302 2.128601 3 1 0 -0.844183 -1.311275 1.246900 4 6 0 -1.407256 0.315250 0.000000 5 1 0 -1.783667 1.322163 0.000000 6 6 0 -1.038177 -0.258418 -1.203829 7 1 0 -1.324201 0.205302 -2.128601 8 1 0 -0.844183 -1.311275 -1.246900 9 6 0 1.038177 0.258418 1.203829 10 1 0 1.324201 -0.205302 2.128601 11 1 0 0.844183 1.311275 1.246900 12 6 0 1.407256 -0.315250 0.000000 13 1 0 1.783667 -1.322163 0.000000 14 6 0 1.038177 0.258418 -1.203829 15 1 0 1.324201 -0.205302 -2.128601 16 1 0 0.844183 1.311275 -1.246900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073335 0.000000 3 H 1.071446 1.818741 0.000000 4 C 1.383662 2.133056 2.125417 0.000000 5 H 2.122074 2.447331 3.061435 1.074969 0.000000 6 C 2.407659 3.376675 2.674363 1.383662 2.122074 7 H 3.376675 4.257201 3.731545 2.133056 2.447331 8 H 2.674363 3.731545 2.493801 2.125417 3.061435 9 C 2.139711 2.537489 2.451341 2.726275 3.247085 10 H 2.537489 2.680043 2.588912 3.501824 4.064841 11 H 2.451341 2.588912 3.119031 2.759675 2.908689 12 C 2.726275 3.501824 2.759675 2.884269 3.586518 13 H 3.247085 4.064841 2.908689 3.586518 4.440532 14 C 3.221053 4.085186 3.466020 2.726275 3.247085 15 H 4.085186 5.030546 4.161619 3.501824 4.064841 16 H 3.466020 4.161619 3.993419 2.759675 2.908689 6 7 8 9 10 6 C 0.000000 7 H 1.073335 0.000000 8 H 1.071446 1.818741 0.000000 9 C 3.221053 4.085186 3.466020 0.000000 10 H 4.085186 5.030546 4.161619 1.073335 0.000000 11 H 3.466020 4.161619 3.993419 1.071446 1.818741 12 C 2.726275 3.501824 2.759675 1.383662 2.133056 13 H 3.247085 4.064841 2.908689 2.122074 2.447331 14 C 2.139711 2.537489 2.451341 2.407659 3.376675 15 H 2.537489 2.680043 2.588912 3.376675 4.257201 16 H 2.451341 2.588912 3.119031 2.674363 3.731545 11 12 13 14 15 11 H 0.000000 12 C 2.125417 0.000000 13 H 3.061435 1.074969 0.000000 14 C 2.674363 1.383662 2.122074 0.000000 15 H 3.731545 2.133056 2.447331 1.073335 0.000000 16 H 2.493801 2.125417 3.061435 1.071446 1.818741 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 1.069856 1.203829 2 1 0 0.519076 1.235402 2.128601 3 1 0 -1.068540 1.135918 1.246900 4 6 0 0.645831 1.289440 0.000000 5 1 0 1.713848 1.411490 0.000000 6 6 0 0.000000 1.069856 -1.203829 7 1 0 0.519076 1.235402 -2.128601 8 1 0 -1.068540 1.135918 -1.246900 9 6 0 0.000000 -1.069856 1.203829 10 1 0 -0.519076 -1.235402 2.128601 11 1 0 1.068540 -1.135918 1.246900 12 6 0 -0.645831 -1.289440 0.000000 13 1 0 -1.713848 -1.411490 0.000000 14 6 0 0.000000 -1.069856 -1.203829 15 1 0 -0.519076 -1.235402 -2.128601 16 1 0 1.068540 -1.135918 -1.246900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5817049 3.8334487 2.4097725 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8391409132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.12D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "D:\Session 10\Chair TS\HF 3-21G\potential chair ts aed12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003130 Ang= -0.36 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (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) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616352432 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0019 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 0.010553544 0.007157173 -0.003234404 2 1 -0.000948717 -0.001190494 0.001017183 3 1 -0.002773716 -0.001083626 0.001626098 4 6 -0.007708279 -0.007468477 0.000000000 5 1 0.000629757 0.000447888 0.000000000 6 6 0.010553544 0.007157173 0.003234404 7 1 -0.000948717 -0.001190494 -0.001017183 8 1 -0.002773716 -0.001083626 -0.001626098 9 6 -0.010553544 -0.007157173 -0.003234404 10 1 0.000948717 0.001190494 0.001017183 11 1 0.002773716 0.001083626 0.001626098 12 6 0.007708279 0.007468477 0.000000000 13 1 -0.000629757 -0.000447888 0.000000000 14 6 -0.010553544 -0.007157173 0.003234404 15 1 0.000948717 0.001190494 -0.001017183 16 1 0.002773716 0.001083626 -0.001626098 ------------------------------------------------------------------- Cartesian Forces: Max 0.010553544 RMS 0.004526074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003525960 RMS 0.001124268 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.06834 0.00817 0.01368 0.01479 0.01580 Eigenvalues --- 0.01714 0.02521 0.03304 0.03629 0.04039 Eigenvalues --- 0.04052 0.04071 0.05525 0.05992 0.06022 Eigenvalues --- 0.06061 0.06131 0.06286 0.06700 0.07330 Eigenvalues --- 0.07813 0.08145 0.10197 0.13291 0.14034 Eigenvalues --- 0.14271 0.14581 0.16474 0.30126 0.38707 Eigenvalues --- 0.39045 0.39679 0.39767 0.39842 0.39882 Eigenvalues --- 0.40301 0.40310 0.40506 0.40540 0.41581 Eigenvalues --- 0.43921 0.49093 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 R6 1 0.53886 -0.53886 0.15964 0.15964 -0.15964 R14 D16 D38 D2 D34 1 -0.15964 0.12888 0.12888 0.12888 0.12888 RFO step: Lambda0=0.000000000D+00 Lambda=-4.58656870D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02011726 RMS(Int)= 0.00116872 Iteration 2 RMS(Cart)= 0.00083729 RMS(Int)= 0.00093112 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00093112 ClnCor: largest displacement from symmetrization is 5.99D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 0.00061 0.00000 0.00344 0.00344 2.03175 R2 2.02474 0.00063 0.00000 0.00363 0.00363 2.02837 R3 2.61474 -0.00103 0.00000 0.00374 0.00374 2.61848 R4 4.04347 -0.00353 0.00000 -0.16477 -0.16477 3.87870 R5 2.03140 0.00020 0.00000 0.00085 0.00085 2.03224 R6 2.61474 -0.00103 0.00000 0.00374 0.00374 2.61848 R7 2.02831 0.00061 0.00000 0.00344 0.00344 2.03175 R8 2.02474 0.00063 0.00000 0.00363 0.00363 2.02837 R9 4.04347 -0.00353 0.00000 -0.16477 -0.16477 3.87870 R10 2.02831 0.00061 0.00000 0.00344 0.00344 2.03175 R11 2.02474 0.00063 0.00000 0.00363 0.00363 2.02837 R12 2.61474 -0.00103 0.00000 0.00374 0.00374 2.61848 R13 2.03140 0.00020 0.00000 0.00085 0.00085 2.03224 R14 2.61474 -0.00103 0.00000 0.00374 0.00374 2.61848 R15 2.02831 0.00061 0.00000 0.00344 0.00344 2.03175 R16 2.02474 0.00063 0.00000 0.00363 0.00363 2.02837 A1 2.02434 -0.00104 0.00000 -0.03005 -0.03198 1.99236 A2 2.09371 0.00036 0.00000 -0.00811 -0.00975 2.08396 A3 1.72565 0.00062 0.00000 0.02761 0.02744 1.75309 A4 2.08366 -0.00032 0.00000 -0.00838 -0.01118 2.07249 A5 1.63249 0.00096 0.00000 0.04275 0.04277 1.67527 A6 1.73017 0.00072 0.00000 0.03835 0.03851 1.76868 A7 2.07345 -0.00033 0.00000 -0.00477 -0.00527 2.06818 A8 2.11053 0.00030 0.00000 -0.00897 -0.01139 2.09914 A9 2.07345 -0.00033 0.00000 -0.00477 -0.00527 2.06818 A10 2.09371 0.00036 0.00000 -0.00811 -0.00975 2.08396 A11 2.08366 -0.00032 0.00000 -0.00838 -0.01118 2.07249 A12 1.73017 0.00072 0.00000 0.03835 0.03851 1.76868 A13 2.02434 -0.00104 0.00000 -0.03005 -0.03198 1.99236 A14 1.72565 0.00062 0.00000 0.02761 0.02744 1.75309 A15 1.63249 0.00096 0.00000 0.04275 0.04277 1.67527 A16 1.72565 0.00062 0.00000 0.02761 0.02744 1.75309 A17 1.63249 0.00096 0.00000 0.04275 0.04277 1.67527 A18 1.73017 0.00072 0.00000 0.03835 0.03851 1.76868 A19 2.02434 -0.00104 0.00000 -0.03005 -0.03198 1.99236 A20 2.09371 0.00036 0.00000 -0.00811 -0.00975 2.08396 A21 2.08366 -0.00032 0.00000 -0.00838 -0.01118 2.07249 A22 2.07345 -0.00033 0.00000 -0.00477 -0.00527 2.06818 A23 2.11053 0.00030 0.00000 -0.00897 -0.01139 2.09914 A24 2.07345 -0.00033 0.00000 -0.00477 -0.00527 2.06818 A25 1.73017 0.00072 0.00000 0.03835 0.03851 1.76868 A26 1.72565 0.00062 0.00000 0.02761 0.02744 1.75309 A27 1.63249 0.00096 0.00000 0.04275 0.04277 1.67527 A28 2.09371 0.00036 0.00000 -0.00811 -0.00975 2.08396 A29 2.08366 -0.00032 0.00000 -0.00838 -0.01118 2.07249 A30 2.02434 -0.00104 0.00000 -0.03005 -0.03198 1.99236 D1 0.23359 0.00159 0.00000 0.07300 0.07252 0.30611 D2 3.13045 -0.00014 0.00000 -0.01411 -0.01434 3.11612 D3 2.93581 -0.00122 0.00000 -0.05321 -0.05274 2.88307 D4 -0.45051 -0.00295 0.00000 -0.14032 -0.13960 -0.59011 D5 -1.61367 0.00026 0.00000 0.01781 0.01775 -1.59592 D6 1.28319 -0.00147 0.00000 -0.06930 -0.06910 1.21408 D7 1.02296 -0.00078 0.00000 -0.00746 -0.00766 1.01530 D8 -1.01903 -0.00001 0.00000 0.01034 0.01051 -1.00852 D9 -3.12252 -0.00001 0.00000 0.00302 0.00313 -3.11939 D10 -1.01903 -0.00001 0.00000 0.01034 0.01051 -1.00852 D11 -3.06102 0.00076 0.00000 0.02813 0.02867 -3.03235 D12 1.11868 0.00076 0.00000 0.02082 0.02130 1.13998 D13 -3.12252 -0.00001 0.00000 0.00302 0.00313 -3.11939 D14 1.11868 0.00076 0.00000 0.02082 0.02130 1.13998 D15 -0.98481 0.00075 0.00000 0.01351 0.01393 -0.97088 D16 -3.13045 0.00014 0.00000 0.01411 0.01434 -3.11612 D17 0.45051 0.00295 0.00000 0.14032 0.13960 0.59011 D18 -1.28319 0.00147 0.00000 0.06930 0.06910 -1.21408 D19 -0.23359 -0.00159 0.00000 -0.07300 -0.07252 -0.30611 D20 -2.93581 0.00122 0.00000 0.05321 0.05274 -2.88307 D21 1.61367 -0.00026 0.00000 -0.01781 -0.01775 1.59592 D22 0.98481 -0.00075 0.00000 -0.01351 -0.01393 0.97088 D23 3.12252 0.00001 0.00000 -0.00302 -0.00313 3.11939 D24 -1.11868 -0.00076 0.00000 -0.02082 -0.02130 -1.13998 D25 3.12252 0.00001 0.00000 -0.00302 -0.00313 3.11939 D26 -1.02296 0.00078 0.00000 0.00746 0.00766 -1.01530 D27 1.01903 0.00001 0.00000 -0.01034 -0.01051 1.00852 D28 -1.11868 -0.00076 0.00000 -0.02082 -0.02130 -1.13998 D29 1.01903 0.00001 0.00000 -0.01034 -0.01051 1.00852 D30 3.06102 -0.00076 0.00000 -0.02813 -0.02867 3.03235 D31 -1.61367 0.00026 0.00000 0.01781 0.01775 -1.59592 D32 1.28319 -0.00147 0.00000 -0.06930 -0.06910 1.21408 D33 0.23359 0.00159 0.00000 0.07300 0.07252 0.30611 D34 3.13045 -0.00014 0.00000 -0.01411 -0.01434 3.11612 D35 2.93581 -0.00122 0.00000 -0.05321 -0.05274 2.88307 D36 -0.45051 -0.00295 0.00000 -0.14032 -0.13960 -0.59011 D37 -1.28319 0.00147 0.00000 0.06930 0.06910 -1.21408 D38 -3.13045 0.00014 0.00000 0.01411 0.01434 -3.11612 D39 0.45051 0.00295 0.00000 0.14032 0.13960 0.59011 D40 1.61367 -0.00026 0.00000 -0.01781 -0.01775 1.59592 D41 -0.23359 -0.00159 0.00000 -0.07300 -0.07252 -0.30611 D42 -2.93581 0.00122 0.00000 0.05321 0.05274 -2.88307 Item Value Threshold Converged? Maximum Force 0.003526 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.078775 0.001800 NO RMS Displacement 0.020205 0.001200 NO Predicted change in Energy=-2.783383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996491 -0.245388 1.201640 2 1 0 -1.308644 0.207096 2.125639 3 1 0 -0.850304 -1.307157 1.259923 4 6 0 -1.412574 0.305009 0.000000 5 1 0 -1.788552 1.312562 0.000000 6 6 0 -0.996491 -0.245388 -1.201640 7 1 0 -1.308644 0.207096 -2.125639 8 1 0 -0.850304 -1.307157 -1.259923 9 6 0 0.996491 0.245388 1.201640 10 1 0 1.308644 -0.207096 2.125639 11 1 0 0.850304 1.307157 1.259923 12 6 0 1.412574 -0.305009 0.000000 13 1 0 1.788552 -1.312562 0.000000 14 6 0 0.996491 0.245388 -1.201640 15 1 0 1.308644 -0.207096 -2.125639 16 1 0 0.850304 1.307157 -1.259923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075153 0.000000 3 H 1.073368 1.803470 0.000000 4 C 1.385641 2.130429 2.121940 0.000000 5 H 2.120969 2.443503 3.054610 1.075417 0.000000 6 C 2.403281 3.372383 2.684775 1.385641 2.120969 7 H 3.372383 4.251278 3.736986 2.130429 2.443503 8 H 2.684775 3.736986 2.519845 2.121940 3.054610 9 C 2.052520 2.483724 2.413388 2.692785 3.215472 10 H 2.483724 2.649858 2.573063 3.490791 4.052200 11 H 2.413388 2.573063 3.118766 2.777107 2.924208 12 C 2.692785 3.490791 2.777107 2.890257 3.586606 13 H 3.215472 4.052200 2.924208 3.586606 4.436997 14 C 3.160474 4.047950 3.446787 2.692785 3.215472 15 H 4.047950 5.009502 4.163317 3.490791 4.052200 16 H 3.446787 4.163317 4.009528 2.777107 2.924208 6 7 8 9 10 6 C 0.000000 7 H 1.075153 0.000000 8 H 1.073368 1.803470 0.000000 9 C 3.160474 4.047950 3.446787 0.000000 10 H 4.047950 5.009502 4.163317 1.075153 0.000000 11 H 3.446787 4.163317 4.009528 1.073368 1.803470 12 C 2.692785 3.490791 2.777107 1.385641 2.130429 13 H 3.215472 4.052200 2.924208 2.120969 2.443503 14 C 2.052520 2.483724 2.413388 2.403281 3.372383 15 H 2.483724 2.649858 2.573063 3.372383 4.251278 16 H 2.413388 2.573063 3.118766 2.684775 3.736986 11 12 13 14 15 11 H 0.000000 12 C 2.121940 0.000000 13 H 3.054610 1.075417 0.000000 14 C 2.684775 1.385641 2.120969 0.000000 15 H 3.736986 2.130429 2.443503 1.075153 0.000000 16 H 2.519845 2.121940 3.054610 1.073368 1.803470 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 1.026260 1.201640 2 1 0 0.513998 1.221165 2.125639 3 1 0 -1.065924 1.138192 1.259923 4 6 0 0.633921 1.298669 0.000000 5 1 0 1.702147 1.422825 0.000000 6 6 0 0.000000 1.026260 -1.201640 7 1 0 0.513998 1.221165 -2.125639 8 1 0 -1.065924 1.138192 -1.259923 9 6 0 0.000000 -1.026260 1.201640 10 1 0 -0.513998 -1.221165 2.125639 11 1 0 1.065924 -1.138192 1.259923 12 6 0 -0.633921 -1.298669 0.000000 13 1 0 -1.702147 -1.422825 0.000000 14 6 0 0.000000 -1.026260 -1.201640 15 1 0 -0.513998 -1.221165 -2.125639 16 1 0 1.065924 -1.138192 -1.259923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6119701 3.9645165 2.4563712 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3440665530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.30D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "D:\Session 10\Chair TS\HF 3-21G\potential chair ts aed12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001933 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (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) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619099900 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002409253 0.000622657 0.001592091 2 1 0.000142825 0.000219344 0.000337103 3 1 0.000106199 -0.000395514 0.000557365 4 6 -0.000991433 0.000015262 0.000000000 5 1 0.000094250 0.000232364 0.000000000 6 6 0.002409253 0.000622657 -0.001592091 7 1 0.000142825 0.000219344 -0.000337103 8 1 0.000106199 -0.000395514 -0.000557365 9 6 -0.002409253 -0.000622657 0.001592091 10 1 -0.000142825 -0.000219344 0.000337103 11 1 -0.000106199 0.000395514 0.000557365 12 6 0.000991433 -0.000015262 0.000000000 13 1 -0.000094250 -0.000232364 0.000000000 14 6 -0.002409253 -0.000622657 -0.001592091 15 1 -0.000142825 -0.000219344 -0.000337103 16 1 -0.000106199 0.000395514 -0.000557365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409253 RMS 0.000908777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340251 RMS 0.000652760 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06783 0.00817 0.01268 0.01476 0.01580 Eigenvalues --- 0.01800 0.02489 0.03256 0.03600 0.03991 Eigenvalues --- 0.03998 0.04007 0.05431 0.05958 0.05998 Eigenvalues --- 0.06043 0.06084 0.06239 0.06624 0.07278 Eigenvalues --- 0.07736 0.08079 0.10196 0.13091 0.13651 Eigenvalues --- 0.14161 0.14257 0.16206 0.30016 0.38677 Eigenvalues --- 0.39043 0.39679 0.39767 0.39840 0.39880 Eigenvalues --- 0.40298 0.40310 0.40505 0.40538 0.41513 Eigenvalues --- 0.43898 0.49176 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 R6 1 -0.54090 0.54090 -0.15994 -0.15994 0.15994 R14 D16 D38 D2 D34 1 0.15994 -0.12675 -0.12675 -0.12675 -0.12675 RFO step: Lambda0=0.000000000D+00 Lambda=-4.55172366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01262721 RMS(Int)= 0.00009460 Iteration 2 RMS(Cart)= 0.00008973 RMS(Int)= 0.00004276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004276 ClnCor: largest displacement from symmetrization is 3.10D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03175 0.00034 0.00000 0.00160 0.00160 2.03335 R2 2.02837 0.00044 0.00000 0.00151 0.00151 2.02988 R3 2.61848 0.00234 0.00000 0.00724 0.00724 2.62572 R4 3.87870 -0.00228 0.00000 -0.06284 -0.06284 3.81586 R5 2.03224 0.00018 0.00000 0.00080 0.00080 2.03304 R6 2.61848 0.00234 0.00000 0.00724 0.00724 2.62572 R7 2.03175 0.00034 0.00000 0.00160 0.00160 2.03335 R8 2.02837 0.00044 0.00000 0.00151 0.00151 2.02988 R9 3.87870 -0.00228 0.00000 -0.06284 -0.06284 3.81586 R10 2.03175 0.00034 0.00000 0.00160 0.00160 2.03335 R11 2.02837 0.00044 0.00000 0.00151 0.00151 2.02988 R12 2.61848 0.00234 0.00000 0.00724 0.00724 2.62572 R13 2.03224 0.00018 0.00000 0.00080 0.00080 2.03304 R14 2.61848 0.00234 0.00000 0.00724 0.00724 2.62572 R15 2.03175 0.00034 0.00000 0.00160 0.00160 2.03335 R16 2.02837 0.00044 0.00000 0.00151 0.00151 2.02988 A1 1.99236 -0.00017 0.00000 -0.00754 -0.00760 1.98476 A2 2.08396 0.00034 0.00000 -0.00675 -0.00678 2.07718 A3 1.75309 -0.00017 0.00000 0.00447 0.00453 1.75761 A4 2.07249 -0.00004 0.00000 0.00311 0.00300 2.07549 A5 1.67527 -0.00001 0.00000 0.00754 0.00752 1.68278 A6 1.76868 -0.00009 0.00000 0.00866 0.00859 1.77727 A7 2.06818 -0.00028 0.00000 -0.00540 -0.00544 2.06274 A8 2.09914 0.00054 0.00000 0.00444 0.00430 2.10344 A9 2.06818 -0.00028 0.00000 -0.00540 -0.00544 2.06274 A10 2.08396 0.00034 0.00000 -0.00675 -0.00678 2.07718 A11 2.07249 -0.00004 0.00000 0.00311 0.00300 2.07549 A12 1.76868 -0.00009 0.00000 0.00866 0.00859 1.77727 A13 1.99236 -0.00017 0.00000 -0.00754 -0.00760 1.98476 A14 1.75309 -0.00017 0.00000 0.00447 0.00453 1.75761 A15 1.67527 -0.00001 0.00000 0.00754 0.00752 1.68278 A16 1.75309 -0.00017 0.00000 0.00447 0.00453 1.75761 A17 1.67527 -0.00001 0.00000 0.00754 0.00752 1.68278 A18 1.76868 -0.00009 0.00000 0.00866 0.00859 1.77727 A19 1.99236 -0.00017 0.00000 -0.00754 -0.00760 1.98476 A20 2.08396 0.00034 0.00000 -0.00675 -0.00678 2.07718 A21 2.07249 -0.00004 0.00000 0.00311 0.00300 2.07549 A22 2.06818 -0.00028 0.00000 -0.00540 -0.00544 2.06274 A23 2.09914 0.00054 0.00000 0.00444 0.00430 2.10344 A24 2.06818 -0.00028 0.00000 -0.00540 -0.00544 2.06274 A25 1.76868 -0.00009 0.00000 0.00866 0.00859 1.77727 A26 1.75309 -0.00017 0.00000 0.00447 0.00453 1.75761 A27 1.67527 -0.00001 0.00000 0.00754 0.00752 1.68278 A28 2.08396 0.00034 0.00000 -0.00675 -0.00678 2.07718 A29 2.07249 -0.00004 0.00000 0.00311 0.00300 2.07549 A30 1.99236 -0.00017 0.00000 -0.00754 -0.00760 1.98476 D1 0.30611 -0.00007 0.00000 0.01230 0.01226 0.31837 D2 3.11612 -0.00019 0.00000 -0.01019 -0.01023 3.10588 D3 2.88307 0.00013 0.00000 -0.01147 -0.01146 2.87161 D4 -0.59011 0.00001 0.00000 -0.03396 -0.03395 -0.62406 D5 -1.59592 0.00005 0.00000 0.00383 0.00385 -1.59208 D6 1.21408 -0.00007 0.00000 -0.01866 -0.01865 1.19543 D7 1.01530 -0.00004 0.00000 0.01668 0.01667 1.03196 D8 -1.00852 0.00017 0.00000 0.02164 0.02165 -0.98687 D9 -3.11939 0.00024 0.00000 0.01405 0.01405 -3.10534 D10 -1.00852 0.00017 0.00000 0.02164 0.02165 -0.98687 D11 -3.03235 0.00038 0.00000 0.02661 0.02664 -3.00571 D12 1.13998 0.00045 0.00000 0.01901 0.01903 1.15901 D13 -3.11939 0.00024 0.00000 0.01405 0.01405 -3.10534 D14 1.13998 0.00045 0.00000 0.01901 0.01903 1.15901 D15 -0.97088 0.00052 0.00000 0.01142 0.01142 -0.95946 D16 -3.11612 0.00019 0.00000 0.01019 0.01023 -3.10588 D17 0.59011 -0.00001 0.00000 0.03396 0.03395 0.62406 D18 -1.21408 0.00007 0.00000 0.01866 0.01865 -1.19543 D19 -0.30611 0.00007 0.00000 -0.01230 -0.01226 -0.31837 D20 -2.88307 -0.00013 0.00000 0.01147 0.01146 -2.87161 D21 1.59592 -0.00005 0.00000 -0.00383 -0.00385 1.59208 D22 0.97088 -0.00052 0.00000 -0.01142 -0.01142 0.95946 D23 3.11939 -0.00024 0.00000 -0.01405 -0.01405 3.10534 D24 -1.13998 -0.00045 0.00000 -0.01901 -0.01903 -1.15901 D25 3.11939 -0.00024 0.00000 -0.01405 -0.01405 3.10534 D26 -1.01530 0.00004 0.00000 -0.01668 -0.01667 -1.03196 D27 1.00852 -0.00017 0.00000 -0.02164 -0.02165 0.98687 D28 -1.13998 -0.00045 0.00000 -0.01901 -0.01903 -1.15901 D29 1.00852 -0.00017 0.00000 -0.02164 -0.02165 0.98687 D30 3.03235 -0.00038 0.00000 -0.02661 -0.02664 3.00571 D31 -1.59592 0.00005 0.00000 0.00383 0.00385 -1.59208 D32 1.21408 -0.00007 0.00000 -0.01866 -0.01865 1.19543 D33 0.30611 -0.00007 0.00000 0.01230 0.01226 0.31837 D34 3.11612 -0.00019 0.00000 -0.01019 -0.01023 3.10588 D35 2.88307 0.00013 0.00000 -0.01147 -0.01146 2.87161 D36 -0.59011 0.00001 0.00000 -0.03396 -0.03395 -0.62406 D37 -1.21408 0.00007 0.00000 0.01866 0.01865 -1.19543 D38 -3.11612 0.00019 0.00000 0.01019 0.01023 -3.10588 D39 0.59011 -0.00001 0.00000 0.03396 0.03395 0.62406 D40 1.59592 -0.00005 0.00000 -0.00383 -0.00385 1.59208 D41 -0.30611 0.00007 0.00000 -0.01230 -0.01226 -0.31837 D42 -2.88307 -0.00013 0.00000 0.01147 0.01146 -2.87161 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.035892 0.001800 NO RMS Displacement 0.012624 0.001200 NO Predicted change in Energy=-2.327816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980228 -0.241892 1.206447 2 1 0 -1.299232 0.216686 2.126080 3 1 0 -0.841621 -1.304611 1.278916 4 6 0 -1.407166 0.299255 0.000000 5 1 0 -1.783521 1.307116 0.000000 6 6 0 -0.980228 -0.241892 -1.206447 7 1 0 -1.299232 0.216686 -2.126080 8 1 0 -0.841621 -1.304611 -1.278916 9 6 0 0.980228 0.241892 1.206447 10 1 0 1.299232 -0.216686 2.126080 11 1 0 0.841621 1.304611 1.278916 12 6 0 1.407166 -0.299255 0.000000 13 1 0 1.783521 -1.307116 0.000000 14 6 0 0.980228 0.241892 -1.206447 15 1 0 1.299232 -0.216686 -2.126080 16 1 0 0.841621 1.304611 -1.278916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074167 1.800400 0.000000 4 C 1.389471 2.130418 2.127875 0.000000 5 H 2.121372 2.437988 3.056782 1.075838 0.000000 6 C 2.412895 3.379023 2.706587 1.389471 2.121372 7 H 3.379023 4.252159 3.757359 2.130418 2.437988 8 H 2.706587 3.757359 2.557831 2.127875 3.056782 9 C 2.019266 2.458108 2.390827 2.675529 3.198207 10 H 2.458108 2.634355 2.546472 3.480086 4.042964 11 H 2.390827 2.546472 3.105051 2.775501 2.920103 12 C 2.675529 3.480086 2.775501 2.877269 3.572242 13 H 3.198207 4.042964 2.920103 3.572242 4.422443 14 C 3.146346 4.037612 3.447874 2.675529 3.198207 15 H 4.037612 5.002068 4.166632 3.480086 4.042964 16 H 3.447874 4.166632 4.022915 2.775501 2.920103 6 7 8 9 10 6 C 0.000000 7 H 1.076002 0.000000 8 H 1.074167 1.800400 0.000000 9 C 3.146346 4.037612 3.447874 0.000000 10 H 4.037612 5.002068 4.166632 1.076002 0.000000 11 H 3.447874 4.166632 4.022915 1.074167 1.800400 12 C 2.675529 3.480086 2.775501 1.389471 2.130418 13 H 3.198207 4.042964 2.920103 2.121372 2.437988 14 C 2.019266 2.458108 2.390827 2.412895 3.379023 15 H 2.458108 2.634355 2.546472 3.379023 4.252159 16 H 2.390827 2.546472 3.105051 2.706587 3.757359 11 12 13 14 15 11 H 0.000000 12 C 2.127875 0.000000 13 H 3.056782 1.075838 0.000000 14 C 2.706587 1.389471 2.121372 0.000000 15 H 3.757359 2.130418 2.437988 1.076002 0.000000 16 H 2.557831 2.127875 3.056782 1.074167 1.800400 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 1.009633 1.206447 2 1 0 0.521651 1.209478 2.126080 3 1 0 -1.064976 1.129673 1.278916 4 6 0 0.627674 1.294486 0.000000 5 1 0 1.696350 1.418413 0.000000 6 6 0 0.000000 1.009633 -1.206447 7 1 0 0.521651 1.209478 -2.126080 8 1 0 -1.064976 1.129673 -1.278916 9 6 0 0.000000 -1.009633 1.206447 10 1 0 -0.521651 -1.209478 2.126080 11 1 0 1.064976 -1.129673 1.278916 12 6 0 -0.627674 -1.294486 0.000000 13 1 0 -1.696350 -1.418413 0.000000 14 6 0 0.000000 -1.009633 -1.206447 15 1 0 -0.521651 -1.209478 -2.126080 16 1 0 1.064976 -1.129673 -1.278916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888120 4.0376150 2.4725437 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7779347446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "D:\Session 10\Chair TS\HF 3-21G\potential chair ts aed12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000247 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (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) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318868 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098719 -0.000058422 -0.000047879 2 1 0.000127643 0.000194316 -0.000027586 3 1 -0.000065076 -0.000088154 -0.000158751 4 6 -0.000145173 -0.000246398 0.000000000 5 1 -0.000061951 -0.000024521 0.000000000 6 6 -0.000098719 -0.000058422 0.000047879 7 1 0.000127643 0.000194316 0.000027586 8 1 -0.000065076 -0.000088154 0.000158751 9 6 0.000098719 0.000058422 -0.000047879 10 1 -0.000127643 -0.000194316 -0.000027586 11 1 0.000065076 0.000088154 -0.000158751 12 6 0.000145173 0.000246398 0.000000000 13 1 0.000061951 0.000024521 0.000000000 14 6 0.000098719 0.000058422 0.000047879 15 1 -0.000127643 -0.000194316 0.000027586 16 1 0.000065076 0.000088154 0.000158751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246398 RMS 0.000112021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224299 RMS 0.000085307 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06771 0.00816 0.01305 0.01475 0.01592 Eigenvalues --- 0.01734 0.02482 0.03245 0.03594 0.03978 Eigenvalues --- 0.03994 0.04029 0.05411 0.05950 0.05994 Eigenvalues --- 0.06039 0.06129 0.06227 0.06603 0.07267 Eigenvalues --- 0.07725 0.08065 0.10205 0.13049 0.13550 Eigenvalues --- 0.14153 0.14167 0.16131 0.29994 0.38669 Eigenvalues --- 0.39043 0.39678 0.39767 0.39842 0.39879 Eigenvalues --- 0.40297 0.40310 0.40505 0.40539 0.41501 Eigenvalues --- 0.43893 0.49229 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 R6 1 -0.54169 0.54169 -0.16029 -0.16029 0.16029 R14 D16 D38 D2 D34 1 0.16029 -0.12597 -0.12597 -0.12597 -0.12597 RFO step: Lambda0=0.000000000D+00 Lambda=-8.64586994D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154767 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 8.08D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00002 0.00000 0.00000 0.00000 2.03335 R2 2.02988 0.00007 0.00000 0.00020 0.00020 2.03008 R3 2.62572 -0.00022 0.00000 -0.00032 -0.00032 2.62540 R4 3.81586 0.00016 0.00000 0.00098 0.00098 3.81684 R5 2.03304 0.00000 0.00000 -0.00001 -0.00001 2.03303 R6 2.62572 -0.00022 0.00000 -0.00032 -0.00032 2.62540 R7 2.03335 0.00002 0.00000 0.00000 0.00000 2.03335 R8 2.02988 0.00007 0.00000 0.00020 0.00020 2.03008 R9 3.81586 0.00016 0.00000 0.00098 0.00098 3.81684 R10 2.03335 0.00002 0.00000 0.00000 0.00000 2.03335 R11 2.02988 0.00007 0.00000 0.00020 0.00020 2.03008 R12 2.62572 -0.00022 0.00000 -0.00032 -0.00032 2.62540 R13 2.03304 0.00000 0.00000 -0.00001 -0.00001 2.03303 R14 2.62572 -0.00022 0.00000 -0.00032 -0.00032 2.62540 R15 2.03335 0.00002 0.00000 0.00000 0.00000 2.03335 R16 2.02988 0.00007 0.00000 0.00020 0.00020 2.03008 A1 1.98476 0.00010 0.00000 0.00169 0.00169 1.98645 A2 2.07718 -0.00003 0.00000 0.00038 0.00038 2.07756 A3 1.75761 -0.00010 0.00000 -0.00291 -0.00291 1.75470 A4 2.07549 -0.00006 0.00000 -0.00136 -0.00136 2.07413 A5 1.68278 0.00004 0.00000 0.00090 0.00090 1.68368 A6 1.77727 0.00004 0.00000 0.00072 0.00073 1.77799 A7 2.06274 0.00002 0.00000 0.00035 0.00035 2.06310 A8 2.10344 -0.00007 0.00000 -0.00117 -0.00117 2.10227 A9 2.06274 0.00002 0.00000 0.00035 0.00035 2.06310 A10 2.07718 -0.00003 0.00000 0.00038 0.00038 2.07756 A11 2.07549 -0.00006 0.00000 -0.00136 -0.00136 2.07413 A12 1.77727 0.00004 0.00000 0.00072 0.00073 1.77799 A13 1.98476 0.00010 0.00000 0.00169 0.00169 1.98645 A14 1.75761 -0.00010 0.00000 -0.00291 -0.00291 1.75470 A15 1.68278 0.00004 0.00000 0.00090 0.00090 1.68368 A16 1.75761 -0.00010 0.00000 -0.00291 -0.00291 1.75470 A17 1.68278 0.00004 0.00000 0.00090 0.00090 1.68368 A18 1.77727 0.00004 0.00000 0.00072 0.00073 1.77799 A19 1.98476 0.00010 0.00000 0.00169 0.00169 1.98645 A20 2.07718 -0.00003 0.00000 0.00038 0.00038 2.07756 A21 2.07549 -0.00006 0.00000 -0.00136 -0.00136 2.07413 A22 2.06274 0.00002 0.00000 0.00035 0.00035 2.06310 A23 2.10344 -0.00007 0.00000 -0.00117 -0.00117 2.10227 A24 2.06274 0.00002 0.00000 0.00035 0.00035 2.06310 A25 1.77727 0.00004 0.00000 0.00072 0.00073 1.77799 A26 1.75761 -0.00010 0.00000 -0.00291 -0.00291 1.75470 A27 1.68278 0.00004 0.00000 0.00090 0.00090 1.68368 A28 2.07718 -0.00003 0.00000 0.00038 0.00038 2.07756 A29 2.07549 -0.00006 0.00000 -0.00136 -0.00136 2.07413 A30 1.98476 0.00010 0.00000 0.00169 0.00169 1.98645 D1 0.31837 -0.00008 0.00000 -0.00243 -0.00243 0.31594 D2 3.10588 -0.00016 0.00000 -0.00380 -0.00380 3.10209 D3 2.87161 -0.00002 0.00000 -0.00056 -0.00056 2.87105 D4 -0.62406 -0.00010 0.00000 -0.00193 -0.00193 -0.62600 D5 -1.59208 0.00004 0.00000 0.00048 0.00048 -1.59160 D6 1.19543 -0.00004 0.00000 -0.00089 -0.00089 1.19454 D7 1.03196 0.00008 0.00000 0.00012 0.00012 1.03208 D8 -0.98687 -0.00002 0.00000 -0.00125 -0.00125 -0.98812 D9 -3.10534 0.00002 0.00000 -0.00029 -0.00029 -3.10563 D10 -0.98687 -0.00002 0.00000 -0.00125 -0.00125 -0.98812 D11 -3.00571 -0.00012 0.00000 -0.00262 -0.00262 -3.00832 D12 1.15901 -0.00008 0.00000 -0.00166 -0.00166 1.15735 D13 -3.10534 0.00002 0.00000 -0.00029 -0.00029 -3.10563 D14 1.15901 -0.00008 0.00000 -0.00166 -0.00166 1.15735 D15 -0.95946 -0.00004 0.00000 -0.00070 -0.00070 -0.96015 D16 -3.10588 0.00016 0.00000 0.00380 0.00380 -3.10209 D17 0.62406 0.00010 0.00000 0.00193 0.00193 0.62600 D18 -1.19543 0.00004 0.00000 0.00089 0.00089 -1.19454 D19 -0.31837 0.00008 0.00000 0.00243 0.00243 -0.31594 D20 -2.87161 0.00002 0.00000 0.00056 0.00056 -2.87105 D21 1.59208 -0.00004 0.00000 -0.00048 -0.00048 1.59160 D22 0.95946 0.00004 0.00000 0.00070 0.00070 0.96015 D23 3.10534 -0.00002 0.00000 0.00029 0.00029 3.10563 D24 -1.15901 0.00008 0.00000 0.00166 0.00166 -1.15735 D25 3.10534 -0.00002 0.00000 0.00029 0.00029 3.10563 D26 -1.03196 -0.00008 0.00000 -0.00012 -0.00012 -1.03208 D27 0.98687 0.00002 0.00000 0.00125 0.00125 0.98812 D28 -1.15901 0.00008 0.00000 0.00166 0.00166 -1.15735 D29 0.98687 0.00002 0.00000 0.00125 0.00125 0.98812 D30 3.00571 0.00012 0.00000 0.00262 0.00262 3.00832 D31 -1.59208 0.00004 0.00000 0.00048 0.00048 -1.59160 D32 1.19543 -0.00004 0.00000 -0.00089 -0.00089 1.19454 D33 0.31837 -0.00008 0.00000 -0.00243 -0.00243 0.31594 D34 3.10588 -0.00016 0.00000 -0.00380 -0.00380 3.10209 D35 2.87161 -0.00002 0.00000 -0.00056 -0.00056 2.87105 D36 -0.62406 -0.00010 0.00000 -0.00193 -0.00193 -0.62600 D37 -1.19543 0.00004 0.00000 0.00089 0.00089 -1.19454 D38 -3.10588 0.00016 0.00000 0.00380 0.00380 -3.10209 D39 0.62406 0.00010 0.00000 0.00193 0.00193 0.62600 D40 1.59208 -0.00004 0.00000 -0.00048 -0.00048 1.59160 D41 -0.31837 0.00008 0.00000 0.00243 0.00243 -0.31594 D42 -2.87161 0.00002 0.00000 0.00056 0.00056 -2.87105 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.004927 0.001800 NO RMS Displacement 0.001548 0.001200 NO Predicted change in Energy=-4.323090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980422 -0.242184 1.205898 2 1 0 -1.296625 0.217386 2.126000 3 1 0 -0.842484 -1.305191 1.276973 4 6 0 -1.408470 0.298874 0.000000 5 1 0 -1.785043 1.306651 0.000000 6 6 0 -0.980422 -0.242184 -1.205898 7 1 0 -1.296625 0.217386 -2.126000 8 1 0 -0.842484 -1.305191 -1.276973 9 6 0 0.980422 0.242184 1.205898 10 1 0 1.296625 -0.217386 2.126000 11 1 0 0.842484 1.305191 1.276973 12 6 0 1.408470 -0.298874 0.000000 13 1 0 1.785043 -1.306651 0.000000 14 6 0 0.980422 0.242184 -1.205898 15 1 0 1.296625 -0.217386 -2.126000 16 1 0 0.842484 1.305191 -1.276973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074273 1.801480 0.000000 4 C 1.389302 2.130499 2.126975 0.000000 5 H 2.121437 2.438222 3.056271 1.075835 0.000000 6 C 2.411796 3.378273 2.704377 1.389302 2.121437 7 H 3.378273 4.251999 3.755623 2.130499 2.438222 8 H 2.704377 3.755623 2.553945 2.126975 3.056271 9 C 2.019783 2.456043 2.392156 2.676604 3.199231 10 H 2.456043 2.629443 2.545575 3.479071 4.042183 11 H 2.392156 2.545575 3.106962 2.776712 2.921398 12 C 2.676604 3.479071 2.776712 2.879663 3.574387 13 H 3.199231 4.042183 2.921398 3.574387 4.424349 14 C 3.145836 4.035728 3.447028 2.676604 3.199231 15 H 4.035728 4.999347 4.164052 3.479071 4.042183 16 H 3.447028 4.164052 4.021921 2.776712 2.921398 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074273 1.801480 0.000000 9 C 3.145836 4.035728 3.447028 0.000000 10 H 4.035728 4.999347 4.164052 1.076000 0.000000 11 H 3.447028 4.164052 4.021921 1.074273 1.801480 12 C 2.676604 3.479071 2.776712 1.389302 2.130499 13 H 3.199231 4.042183 2.921398 2.121437 2.438222 14 C 2.019783 2.456043 2.392156 2.411796 3.378273 15 H 2.456043 2.629443 2.545575 3.378273 4.251999 16 H 2.392156 2.545575 3.106962 2.704377 3.755623 11 12 13 14 15 11 H 0.000000 12 C 2.126975 0.000000 13 H 3.056271 1.075835 0.000000 14 C 2.704377 1.389302 2.121437 0.000000 15 H 3.755623 2.130499 2.438222 1.076000 0.000000 16 H 2.553945 2.126975 3.056271 1.074273 1.801480 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 1.009891 1.205898 2 1 0 0.521989 1.206657 2.126000 3 1 0 -1.065067 1.130901 1.276973 4 6 0 0.627921 1.295696 0.000000 5 1 0 1.696597 1.419604 0.000000 6 6 0 0.000000 1.009891 -1.205898 7 1 0 0.521989 1.206657 -2.126000 8 1 0 -1.065067 1.130901 -1.276973 9 6 0 0.000000 -1.009891 1.205898 10 1 0 -0.521989 -1.206657 2.126000 11 1 0 1.065067 -1.130901 1.276973 12 6 0 -0.627921 -1.295696 0.000000 13 1 0 -1.696597 -1.419604 0.000000 14 6 0 0.000000 -1.009891 -1.205898 15 1 0 -0.521989 -1.206657 -2.126000 16 1 0 1.065067 -1.130901 -1.276973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920961 4.0343225 2.4724124 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7794700968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "D:\Session 10\Chair TS\HF 3-21G\potential chair ts aed12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (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) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321898 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053547 -0.000028952 0.000050237 2 1 -0.000053781 0.000003243 -0.000028026 3 1 0.000034038 0.000017722 0.000036920 4 6 0.000119222 0.000042611 0.000000000 5 1 -0.000000892 0.000005782 0.000000000 6 6 -0.000053547 -0.000028952 -0.000050237 7 1 -0.000053781 0.000003243 0.000028026 8 1 0.000034038 0.000017722 -0.000036920 9 6 0.000053547 0.000028952 0.000050237 10 1 0.000053781 -0.000003243 -0.000028026 11 1 -0.000034038 -0.000017722 0.000036920 12 6 -0.000119222 -0.000042611 0.000000000 13 1 0.000000892 -0.000005782 0.000000000 14 6 0.000053547 0.000028952 -0.000050237 15 1 0.000053781 -0.000003243 0.000028026 16 1 -0.000034038 -0.000017722 -0.000036920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119222 RMS 0.000041618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048439 RMS 0.000024163 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06771 0.00816 0.01315 0.01475 0.01579 Eigenvalues --- 0.02143 0.02482 0.03246 0.03594 0.03978 Eigenvalues --- 0.03994 0.04964 0.05411 0.05951 0.05994 Eigenvalues --- 0.06039 0.06120 0.06227 0.06603 0.07268 Eigenvalues --- 0.07725 0.08098 0.10224 0.13045 0.13541 Eigenvalues --- 0.14162 0.14202 0.16128 0.29993 0.38669 Eigenvalues --- 0.39043 0.39678 0.39767 0.39854 0.39879 Eigenvalues --- 0.40297 0.40310 0.40505 0.40555 0.41502 Eigenvalues --- 0.43892 0.49480 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 R6 1 -0.54168 0.54168 -0.16024 -0.16024 0.16024 R14 D16 D38 D2 D34 1 0.16024 -0.12603 -0.12603 -0.12603 -0.12603 RFO step: Lambda0=0.000000000D+00 Lambda=-1.08794456D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059623 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 7.60D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R2 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R3 2.62540 0.00004 0.00000 -0.00004 -0.00004 2.62536 R4 3.81684 0.00001 0.00000 0.00105 0.00105 3.81789 R5 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R6 2.62540 0.00004 0.00000 -0.00004 -0.00004 2.62536 R7 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R8 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R9 3.81684 0.00001 0.00000 0.00105 0.00105 3.81789 R10 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R11 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R12 2.62540 0.00004 0.00000 -0.00004 -0.00004 2.62536 R13 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R14 2.62540 0.00004 0.00000 -0.00004 -0.00004 2.62536 R15 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R16 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 A1 1.98645 0.00000 0.00000 0.00009 0.00009 1.98654 A2 2.07756 -0.00001 0.00000 -0.00046 -0.00046 2.07710 A3 1.75470 0.00004 0.00000 0.00063 0.00063 1.75533 A4 2.07413 0.00001 0.00000 0.00049 0.00049 2.07462 A5 1.68368 -0.00002 0.00000 -0.00041 -0.00041 1.68327 A6 1.77799 -0.00002 0.00000 -0.00041 -0.00041 1.77759 A7 2.06310 -0.00001 0.00000 -0.00023 -0.00023 2.06287 A8 2.10227 0.00003 0.00000 0.00077 0.00077 2.10304 A9 2.06310 -0.00001 0.00000 -0.00023 -0.00023 2.06287 A10 2.07756 -0.00001 0.00000 -0.00046 -0.00046 2.07710 A11 2.07413 0.00001 0.00000 0.00049 0.00049 2.07462 A12 1.77799 -0.00002 0.00000 -0.00041 -0.00041 1.77759 A13 1.98645 0.00000 0.00000 0.00009 0.00009 1.98654 A14 1.75470 0.00004 0.00000 0.00063 0.00063 1.75533 A15 1.68368 -0.00002 0.00000 -0.00041 -0.00041 1.68327 A16 1.75470 0.00004 0.00000 0.00063 0.00063 1.75533 A17 1.68368 -0.00002 0.00000 -0.00041 -0.00041 1.68327 A18 1.77799 -0.00002 0.00000 -0.00041 -0.00041 1.77759 A19 1.98645 0.00000 0.00000 0.00009 0.00009 1.98654 A20 2.07756 -0.00001 0.00000 -0.00046 -0.00046 2.07710 A21 2.07413 0.00001 0.00000 0.00049 0.00049 2.07462 A22 2.06310 -0.00001 0.00000 -0.00023 -0.00023 2.06287 A23 2.10227 0.00003 0.00000 0.00077 0.00077 2.10304 A24 2.06310 -0.00001 0.00000 -0.00023 -0.00023 2.06287 A25 1.77799 -0.00002 0.00000 -0.00041 -0.00041 1.77759 A26 1.75470 0.00004 0.00000 0.00063 0.00063 1.75533 A27 1.68368 -0.00002 0.00000 -0.00041 -0.00041 1.68327 A28 2.07756 -0.00001 0.00000 -0.00046 -0.00046 2.07710 A29 2.07413 0.00001 0.00000 0.00049 0.00049 2.07462 A30 1.98645 0.00000 0.00000 0.00009 0.00009 1.98654 D1 0.31594 0.00001 0.00000 -0.00015 -0.00015 0.31579 D2 3.10209 0.00005 0.00000 0.00076 0.00076 3.10285 D3 2.87105 0.00001 0.00000 0.00011 0.00011 2.87115 D4 -0.62600 0.00004 0.00000 0.00102 0.00102 -0.62498 D5 -1.59160 -0.00002 0.00000 -0.00046 -0.00046 -1.59206 D6 1.19454 0.00001 0.00000 0.00045 0.00045 1.19499 D7 1.03208 0.00002 0.00000 0.00132 0.00132 1.03341 D8 -0.98812 0.00003 0.00000 0.00120 0.00120 -0.98692 D9 -3.10563 0.00002 0.00000 0.00092 0.00092 -3.10471 D10 -0.98812 0.00003 0.00000 0.00120 0.00120 -0.98692 D11 -3.00832 0.00003 0.00000 0.00108 0.00108 -3.00725 D12 1.15735 0.00003 0.00000 0.00080 0.00080 1.15815 D13 -3.10563 0.00002 0.00000 0.00092 0.00092 -3.10471 D14 1.15735 0.00003 0.00000 0.00080 0.00080 1.15815 D15 -0.96015 0.00002 0.00000 0.00051 0.00051 -0.95964 D16 -3.10209 -0.00005 0.00000 -0.00076 -0.00076 -3.10285 D17 0.62600 -0.00004 0.00000 -0.00102 -0.00102 0.62498 D18 -1.19454 -0.00001 0.00000 -0.00045 -0.00045 -1.19499 D19 -0.31594 -0.00001 0.00000 0.00015 0.00015 -0.31579 D20 -2.87105 -0.00001 0.00000 -0.00011 -0.00011 -2.87115 D21 1.59160 0.00002 0.00000 0.00046 0.00046 1.59206 D22 0.96015 -0.00002 0.00000 -0.00051 -0.00051 0.95964 D23 3.10563 -0.00002 0.00000 -0.00092 -0.00092 3.10471 D24 -1.15735 -0.00003 0.00000 -0.00080 -0.00080 -1.15815 D25 3.10563 -0.00002 0.00000 -0.00092 -0.00092 3.10471 D26 -1.03208 -0.00002 0.00000 -0.00132 -0.00132 -1.03341 D27 0.98812 -0.00003 0.00000 -0.00120 -0.00120 0.98692 D28 -1.15735 -0.00003 0.00000 -0.00080 -0.00080 -1.15815 D29 0.98812 -0.00003 0.00000 -0.00120 -0.00120 0.98692 D30 3.00832 -0.00003 0.00000 -0.00108 -0.00108 3.00725 D31 -1.59160 -0.00002 0.00000 -0.00046 -0.00046 -1.59206 D32 1.19454 0.00001 0.00000 0.00045 0.00045 1.19499 D33 0.31594 0.00001 0.00000 -0.00015 -0.00015 0.31579 D34 3.10209 0.00005 0.00000 0.00076 0.00076 3.10285 D35 2.87105 0.00001 0.00000 0.00011 0.00011 2.87115 D36 -0.62600 0.00004 0.00000 0.00102 0.00102 -0.62498 D37 -1.19454 -0.00001 0.00000 -0.00045 -0.00045 -1.19499 D38 -3.10209 -0.00005 0.00000 -0.00076 -0.00076 -3.10285 D39 0.62600 -0.00004 0.00000 -0.00102 -0.00102 0.62498 D40 1.59160 0.00002 0.00000 0.00046 0.00046 1.59206 D41 -0.31594 -0.00001 0.00000 0.00015 0.00015 -0.31579 D42 -2.87105 -0.00001 0.00000 -0.00011 -0.00011 -2.87115 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001975 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-5.439771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980698 -0.242229 1.206144 2 1 0 -1.297670 0.217716 2.125786 3 1 0 -0.842359 -1.305118 1.277794 4 6 0 -1.408129 0.298715 0.000000 5 1 0 -1.784860 1.306449 0.000000 6 6 0 -0.980698 -0.242229 -1.206144 7 1 0 -1.297670 0.217716 -2.125786 8 1 0 -0.842359 -1.305118 -1.277794 9 6 0 0.980698 0.242229 1.206144 10 1 0 1.297670 -0.217716 2.125786 11 1 0 0.842359 1.305118 1.277794 12 6 0 1.408129 -0.298715 0.000000 13 1 0 1.784860 -1.306449 0.000000 14 6 0 0.980698 0.242229 -1.206144 15 1 0 1.297670 -0.217716 -2.125786 16 1 0 0.842359 1.305118 -1.277794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074246 1.801505 0.000000 4 C 1.389281 2.130195 2.127236 0.000000 5 H 2.121288 2.437552 3.056362 1.075850 0.000000 6 C 2.412289 3.378429 2.705332 1.389281 2.121288 7 H 3.378429 4.251572 3.756420 2.130195 2.437552 8 H 2.705332 3.756420 2.555589 2.127236 3.056362 9 C 2.020340 2.457092 2.392269 2.676653 3.199322 10 H 2.457092 2.631613 2.545831 3.479514 4.042776 11 H 2.392269 2.545831 3.106703 2.776743 2.921479 12 C 2.676653 3.479514 2.776743 2.878930 3.573756 13 H 3.199322 4.042776 2.921479 3.573756 4.423815 14 C 3.146572 4.036499 3.447865 2.676653 3.199322 15 H 4.036499 5.000125 4.164916 3.479514 4.042776 16 H 3.447865 4.164916 4.022765 2.776743 2.921479 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074246 1.801505 0.000000 9 C 3.146572 4.036499 3.447865 0.000000 10 H 4.036499 5.000125 4.164916 1.075993 0.000000 11 H 3.447865 4.164916 4.022765 1.074246 1.801505 12 C 2.676653 3.479514 2.776743 1.389281 2.130195 13 H 3.199322 4.042776 2.921479 2.121288 2.437552 14 C 2.020340 2.457092 2.392269 2.412289 3.378429 15 H 2.457092 2.631613 2.545831 3.378429 4.251572 16 H 2.392269 2.545831 3.106703 2.705332 3.756420 11 12 13 14 15 11 H 0.000000 12 C 2.127236 0.000000 13 H 3.056362 1.075850 0.000000 14 C 2.705332 1.389281 2.121288 0.000000 15 H 3.756420 2.130195 2.437552 1.075993 0.000000 16 H 2.555589 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): 4.5908077 4.0340260 2.4718676 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7640730631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "D:\Session 10\Chair TS\HF 3-21G\potential chair ts aed12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (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) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322463 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012608 0.000005677 -0.000011522 2 1 0.000003717 0.000001102 -0.000000730 3 1 0.000003309 0.000004040 0.000009997 4 6 -0.000003519 -0.000005607 0.000000000 5 1 -0.000004425 -0.000002898 0.000000000 6 6 -0.000012608 0.000005677 0.000011522 7 1 0.000003717 0.000001102 0.000000730 8 1 0.000003309 0.000004040 -0.000009997 9 6 0.000012608 -0.000005677 -0.000011522 10 1 -0.000003717 -0.000001102 -0.000000730 11 1 -0.000003309 -0.000004040 0.000009997 12 6 0.000003519 0.000005607 0.000000000 13 1 0.000004425 0.000002898 0.000000000 14 6 0.000012608 -0.000005677 0.000011522 15 1 -0.000003717 -0.000001102 0.000000730 16 1 -0.000003309 -0.000004040 -0.000009997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012608 RMS 0.000006472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007701 RMS 0.000003395 Search for a saddle point. Step number 7 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06771 0.00816 0.01150 0.01475 0.01544 Eigenvalues --- 0.01958 0.02482 0.03246 0.03594 0.03978 Eigenvalues --- 0.03995 0.05063 0.05412 0.05951 0.05994 Eigenvalues --- 0.06039 0.06228 0.06229 0.06603 0.07268 Eigenvalues --- 0.07726 0.08081 0.10228 0.13048 0.13547 Eigenvalues --- 0.14166 0.14209 0.16131 0.29995 0.38669 Eigenvalues --- 0.39043 0.39678 0.39767 0.39854 0.39879 Eigenvalues --- 0.40297 0.40310 0.40505 0.40555 0.41502 Eigenvalues --- 0.43893 0.49484 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 R6 1 -0.54168 0.54168 -0.16026 -0.16026 0.16026 R14 D16 D38 D2 D34 1 0.16026 -0.12601 -0.12601 -0.12601 -0.12601 RFO step: Lambda0=0.000000000D+00 Lambda=-2.83937492D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011912 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R4 3.81789 0.00001 0.00000 0.00015 0.00015 3.81804 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81789 0.00001 0.00000 0.00015 0.00015 3.81804 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98652 A2 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A3 1.75533 0.00000 0.00000 -0.00006 -0.00006 1.75527 A4 2.07462 0.00000 0.00000 0.00014 0.00014 2.07476 A5 1.68327 -0.00001 0.00000 -0.00012 -0.00012 1.68314 A6 1.77759 0.00000 0.00000 0.00003 0.00003 1.77761 A7 2.06287 0.00000 0.00000 -0.00002 -0.00002 2.06284 A8 2.10304 0.00000 0.00000 0.00008 0.00008 2.10312 A9 2.06287 0.00000 0.00000 -0.00002 -0.00002 2.06284 A10 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A11 2.07462 0.00000 0.00000 0.00014 0.00014 2.07476 A12 1.77759 0.00000 0.00000 0.00003 0.00003 1.77761 A13 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98652 A14 1.75533 0.00000 0.00000 -0.00006 -0.00006 1.75527 A15 1.68327 -0.00001 0.00000 -0.00012 -0.00012 1.68314 A16 1.75533 0.00000 0.00000 -0.00006 -0.00006 1.75527 A17 1.68327 -0.00001 0.00000 -0.00012 -0.00012 1.68314 A18 1.77759 0.00000 0.00000 0.00003 0.00003 1.77761 A19 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98652 A20 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A21 2.07462 0.00000 0.00000 0.00014 0.00014 2.07476 A22 2.06287 0.00000 0.00000 -0.00002 -0.00002 2.06284 A23 2.10304 0.00000 0.00000 0.00008 0.00008 2.10312 A24 2.06287 0.00000 0.00000 -0.00002 -0.00002 2.06284 A25 1.77759 0.00000 0.00000 0.00003 0.00003 1.77761 A26 1.75533 0.00000 0.00000 -0.00006 -0.00006 1.75527 A27 1.68327 -0.00001 0.00000 -0.00012 -0.00012 1.68314 A28 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A29 2.07462 0.00000 0.00000 0.00014 0.00014 2.07476 A30 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98652 D1 0.31579 0.00000 0.00000 -0.00024 -0.00024 0.31555 D2 3.10285 0.00000 0.00000 -0.00016 -0.00016 3.10269 D3 2.87115 0.00000 0.00000 -0.00009 -0.00009 2.87107 D4 -0.62498 0.00000 0.00000 0.00000 0.00000 -0.62498 D5 -1.59206 0.00000 0.00000 -0.00017 -0.00017 -1.59223 D6 1.19499 -0.00001 0.00000 -0.00009 -0.00009 1.19490 D7 1.03341 0.00000 0.00000 0.00020 0.00020 1.03361 D8 -0.98692 0.00000 0.00000 0.00027 0.00027 -0.98665 D9 -3.10471 0.00000 0.00000 0.00015 0.00015 -3.10456 D10 -0.98692 0.00000 0.00000 0.00027 0.00027 -0.98665 D11 -3.00725 0.00001 0.00000 0.00033 0.00033 -3.00691 D12 1.15815 0.00000 0.00000 0.00022 0.00022 1.15837 D13 -3.10471 0.00000 0.00000 0.00015 0.00015 -3.10456 D14 1.15815 0.00000 0.00000 0.00022 0.00022 1.15837 D15 -0.95964 0.00000 0.00000 0.00011 0.00011 -0.95953 D16 -3.10285 0.00000 0.00000 0.00016 0.00016 -3.10269 D17 0.62498 0.00000 0.00000 0.00000 0.00000 0.62498 D18 -1.19499 0.00001 0.00000 0.00009 0.00009 -1.19490 D19 -0.31579 0.00000 0.00000 0.00024 0.00024 -0.31555 D20 -2.87115 0.00000 0.00000 0.00009 0.00009 -2.87107 D21 1.59206 0.00000 0.00000 0.00017 0.00017 1.59223 D22 0.95964 0.00000 0.00000 -0.00011 -0.00011 0.95953 D23 3.10471 0.00000 0.00000 -0.00015 -0.00015 3.10456 D24 -1.15815 0.00000 0.00000 -0.00022 -0.00022 -1.15837 D25 3.10471 0.00000 0.00000 -0.00015 -0.00015 3.10456 D26 -1.03341 0.00000 0.00000 -0.00020 -0.00020 -1.03361 D27 0.98692 0.00000 0.00000 -0.00027 -0.00027 0.98665 D28 -1.15815 0.00000 0.00000 -0.00022 -0.00022 -1.15837 D29 0.98692 0.00000 0.00000 -0.00027 -0.00027 0.98665 D30 3.00725 -0.00001 0.00000 -0.00033 -0.00033 3.00691 D31 -1.59206 0.00000 0.00000 -0.00017 -0.00017 -1.59223 D32 1.19499 -0.00001 0.00000 -0.00009 -0.00009 1.19490 D33 0.31579 0.00000 0.00000 -0.00024 -0.00024 0.31555 D34 3.10285 0.00000 0.00000 -0.00016 -0.00016 3.10269 D35 2.87115 0.00000 0.00000 -0.00009 -0.00009 2.87107 D36 -0.62498 0.00000 0.00000 0.00000 0.00000 -0.62498 D37 -1.19499 0.00001 0.00000 0.00009 0.00009 -1.19490 D38 -3.10285 0.00000 0.00000 0.00016 0.00016 -3.10269 D39 0.62498 0.00000 0.00000 0.00000 0.00000 0.62498 D40 1.59206 0.00000 0.00000 0.00017 0.00017 1.59223 D41 -0.31579 0.00000 0.00000 0.00024 0.00024 -0.31555 D42 -2.87115 0.00000 0.00000 0.00009 0.00009 -2.87107 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.419676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8204 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0093 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5731 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8671 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4441 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8483 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1936 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.4954 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1936 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0093 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8671 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8483 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8204 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5731 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4441 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5731 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4441 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8483 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8204 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0093 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8671 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1936 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.4954 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1936 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8483 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5731 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4441 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0093 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8671 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8204 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0936 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.78 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.505 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8086 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2184 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4679 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2097 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5464 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8868 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5464 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.3026 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.3571 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8868 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.3571 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9833 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.78 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8086 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4679 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0936 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.505 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2184 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9833 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8868 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.3571 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8868 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2097 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5464 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.3571 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5464 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.3026 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2184 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4679 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0936 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.78 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.505 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8086 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4679 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.78 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8086 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2184 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0936 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980698 -0.242229 1.206144 2 1 0 -1.297670 0.217716 2.125786 3 1 0 -0.842359 -1.305118 1.277794 4 6 0 -1.408129 0.298715 0.000000 5 1 0 -1.784860 1.306449 0.000000 6 6 0 -0.980698 -0.242229 -1.206144 7 1 0 -1.297670 0.217716 -2.125786 8 1 0 -0.842359 -1.305118 -1.277794 9 6 0 0.980698 0.242229 1.206144 10 1 0 1.297670 -0.217716 2.125786 11 1 0 0.842359 1.305118 1.277794 12 6 0 1.408129 -0.298715 0.000000 13 1 0 1.784860 -1.306449 0.000000 14 6 0 0.980698 0.242229 -1.206144 15 1 0 1.297670 -0.217716 -2.125786 16 1 0 0.842359 1.305118 -1.277794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074246 1.801505 0.000000 4 C 1.389281 2.130195 2.127236 0.000000 5 H 2.121288 2.437552 3.056362 1.075850 0.000000 6 C 2.412289 3.378429 2.705332 1.389281 2.121288 7 H 3.378429 4.251572 3.756420 2.130195 2.437552 8 H 2.705332 3.756420 2.555589 2.127236 3.056362 9 C 2.020340 2.457092 2.392269 2.676653 3.199322 10 H 2.457092 2.631613 2.545831 3.479514 4.042776 11 H 2.392269 2.545831 3.106703 2.776743 2.921479 12 C 2.676653 3.479514 2.776743 2.878930 3.573756 13 H 3.199322 4.042776 2.921479 3.573756 4.423815 14 C 3.146572 4.036499 3.447865 2.676653 3.199322 15 H 4.036499 5.000125 4.164916 3.479514 4.042776 16 H 3.447865 4.164916 4.022765 2.776743 2.921479 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074246 1.801505 0.000000 9 C 3.146572 4.036499 3.447865 0.000000 10 H 4.036499 5.000125 4.164916 1.075993 0.000000 11 H 3.447865 4.164916 4.022765 1.074246 1.801505 12 C 2.676653 3.479514 2.776743 1.389281 2.130195 13 H 3.199322 4.042776 2.921479 2.121288 2.437552 14 C 2.020340 2.457092 2.392269 2.412289 3.378429 15 H 2.457092 2.631613 2.545831 3.378429 4.251572 16 H 2.392269 2.545831 3.106703 2.705332 3.756420 11 12 13 14 15 11 H 0.000000 12 C 2.127236 0.000000 13 H 3.056362 1.075850 0.000000 14 C 2.705332 1.389281 2.121288 0.000000 15 H 3.756420 2.130195 2.437552 1.075993 0.000000 16 H 2.555589 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): 4.5908077 4.0340260 2.4718676 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20681 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57352 0.88002 0.88846 0.89366 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12128 1.14697 1.20025 Alpha virt. eigenvalues -- 1.26123 1.28948 1.29573 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48864 1.61260 1.62742 1.67687 Alpha virt. eigenvalues -- 1.77715 1.95847 2.00068 2.28233 2.30824 Alpha virt. eigenvalues -- 2.75432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373203 0.387644 0.397086 0.438449 -0.042373 -0.112878 2 H 0.387644 0.471738 -0.024073 -0.044474 -0.002377 0.003386 3 H 0.397086 -0.024073 0.474407 -0.049741 0.002274 0.000554 4 C 0.438449 -0.044474 -0.049741 5.303817 0.407686 0.438449 5 H -0.042373 -0.002377 0.002274 0.407686 0.468730 -0.042373 6 C -0.112878 0.003386 0.000554 0.438449 -0.042373 5.373203 7 H 0.003386 -0.000062 -0.000042 -0.044474 -0.002377 0.387644 8 H 0.000554 -0.000042 0.001857 -0.049741 0.002274 0.397086 9 C 0.093307 -0.010552 -0.021006 -0.055831 0.000216 -0.018447 10 H -0.010552 -0.000292 -0.000563 0.001083 -0.000016 0.000187 11 H -0.021006 -0.000563 0.000959 -0.006389 0.000398 0.000461 12 C -0.055831 0.001083 -0.006389 -0.052677 0.000010 -0.055831 13 H 0.000216 -0.000016 0.000398 0.000010 0.000004 0.000216 14 C -0.018447 0.000187 0.000461 -0.055831 0.000216 0.093307 15 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010552 16 H 0.000461 -0.000011 -0.000005 -0.006389 0.000398 -0.021006 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093307 -0.010552 -0.021006 -0.055831 2 H -0.000062 -0.000042 -0.010552 -0.000292 -0.000563 0.001083 3 H -0.000042 0.001857 -0.021006 -0.000563 0.000959 -0.006389 4 C -0.044474 -0.049741 -0.055831 0.001083 -0.006389 -0.052677 5 H -0.002377 0.002274 0.000216 -0.000016 0.000398 0.000010 6 C 0.387644 0.397086 -0.018447 0.000187 0.000461 -0.055831 7 H 0.471738 -0.024073 0.000187 0.000000 -0.000011 0.001083 8 H -0.024073 0.474407 0.000461 -0.000011 -0.000005 -0.006389 9 C 0.000187 0.000461 5.373203 0.387644 0.397086 0.438449 10 H 0.000000 -0.000011 0.387644 0.471738 -0.024073 -0.044474 11 H -0.000011 -0.000005 0.397086 -0.024073 0.474407 -0.049741 12 C 0.001083 -0.006389 0.438449 -0.044474 -0.049741 5.303817 13 H -0.000016 0.000398 -0.042373 -0.002377 0.002274 0.407686 14 C -0.010552 -0.021006 -0.112878 0.003386 0.000554 0.438449 15 H -0.000292 -0.000563 0.003386 -0.000062 -0.000042 -0.044474 16 H -0.000563 0.000959 0.000554 -0.000042 0.001857 -0.049741 13 14 15 16 1 C 0.000216 -0.018447 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000398 0.000461 -0.000011 -0.000005 4 C 0.000010 -0.055831 0.001083 -0.006389 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 0.093307 -0.010552 -0.021006 7 H -0.000016 -0.010552 -0.000292 -0.000563 8 H 0.000398 -0.021006 -0.000563 0.000959 9 C -0.042373 -0.112878 0.003386 0.000554 10 H -0.002377 0.003386 -0.000062 -0.000042 11 H 0.002274 0.000554 -0.000042 0.001857 12 C 0.407686 0.438449 -0.044474 -0.049741 13 H 0.468730 -0.042373 -0.002377 0.002274 14 C -0.042373 5.373203 0.387644 0.397086 15 H -0.002377 0.387644 0.471738 -0.024073 16 H 0.002274 0.397086 -0.024073 0.474407 Mulliken charges: 1 1 C -0.433406 2 H 0.218423 3 H 0.223834 4 C -0.225028 5 H 0.207325 6 C -0.433406 7 H 0.218423 8 H 0.223834 9 C -0.433406 10 H 0.218423 11 H 0.223834 12 C -0.225028 13 H 0.207325 14 C -0.433406 15 H 0.218423 16 H 0.223834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 4 C -0.017703 6 C 0.008852 9 C 0.008852 12 C -0.017703 14 C 0.008852 Electronic spatial extent (au): = 569.8558 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= -36.3654 YY= -44.8866 ZZ= -35.6422 XY= -0.0809 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5993 YY= -5.9219 ZZ= 3.3226 XY= -0.0809 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= -100.7328 YYYY= -393.3530 ZZZZ= -308.1969 XXXY= -29.5279 XXXZ= 0.0000 YYYX= -34.8475 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9745 XXZZ= -69.6045 YYZZ= -110.6930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9787 N-N= 2.317640730631D+02 E-N=-1.001869010330D+03 KE= 2.312267844547D+02 Symmetry AG KE= 7.470566710186D+01 Symmetry BG KE= 3.950871947339D+01 Symmetry AU KE= 4.131929409314D+01 Symmetry BU KE= 7.569310378630D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RHF|3-21G|C6H10|AED12|22-Mar-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||potentia l chair ts||0,1|C,-0.980698291,-0.242228736,1.2061444975|H,-1.29766975 1,0.2177162981,2.1257861091|H,-0.8423591987,-1.3051176683,1.2777943609 |C,-1.4081292723,0.2987151297,0.|H,-1.7848601238,1.3064489182,0.|C,-0. 980698291,-0.242228736,-1.2061444975|H,-1.297669751,0.2177162981,-2.12 57861091|H,-0.8423591987,-1.3051176683,-1.2777943609|C,0.980698291,0.2 42228736,1.2061444975|H,1.297669751,-0.2177162981,2.1257861091|H,0.842 3591987,1.3051176683,1.2777943609|C,1.4081292723,-0.2987151297,0.|H,1. 7848601238,-1.3064489182,0.|C,0.980698291,0.242228736,-1.2061444975|H, 1.297669751,-0.2177162981,-2.1257861091|H,0.8423591987,1.3051176683,-1 .2777943609||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193225|RMSD= 2.864e-009|RMSF=6.472e-006|Dipole=0.,0.,0.|Quadrupole=-4.0665022,1.596 2428,2.4702593,-1.4216063,0.,0.|PG=C02H [SGH(C2H2),X(C4H8)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 22 13:38:21 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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:\Session 10\Chair TS\HF 3-21G\potential chair ts aed12.chk" ------------------ potential chair ts aed12 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.980698291,-0.242228736,1.2061444975 H,0,-1.297669751,0.2177162981,2.1257861091 H,0,-0.8423591987,-1.3051176683,1.2777943609 C,0,-1.4081292723,0.2987151297,0. H,0,-1.7848601238,1.3064489182,0. C,0,-0.980698291,-0.242228736,-1.2061444975 H,0,-1.297669751,0.2177162981,-2.1257861091 H,0,-0.8423591987,-1.3051176683,-1.2777943609 C,0,0.980698291,0.242228736,1.2061444975 H,0,1.297669751,-0.2177162981,2.1257861091 H,0,0.8423591987,1.3051176683,1.2777943609 C,0,1.4081292723,-0.2987151297,0. H,0,1.7848601238,-1.3064489182,0. C,0,0.980698291,0.242228736,-1.2061444975 H,0,1.297669751,-0.2177162981,-2.1257861091 H,0,0.8423591987,1.3051176683,-1.2777943609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 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) 164.505 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) 59.2097 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) -164.505 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) -59.2097 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) 164.505 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) -164.505 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 -0.980698 -0.242229 1.206144 2 1 0 -1.297670 0.217716 2.125786 3 1 0 -0.842359 -1.305118 1.277794 4 6 0 -1.408129 0.298715 0.000000 5 1 0 -1.784860 1.306449 0.000000 6 6 0 -0.980698 -0.242229 -1.206144 7 1 0 -1.297670 0.217716 -2.125786 8 1 0 -0.842359 -1.305118 -1.277794 9 6 0 0.980698 0.242229 1.206144 10 1 0 1.297670 -0.217716 2.125786 11 1 0 0.842359 1.305118 1.277794 12 6 0 1.408129 -0.298715 0.000000 13 1 0 1.784860 -1.306449 0.000000 14 6 0 0.980698 0.242229 -1.206144 15 1 0 1.297670 -0.217716 -2.125786 16 1 0 0.842359 1.305118 -1.277794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074246 1.801505 0.000000 4 C 1.389281 2.130195 2.127236 0.000000 5 H 2.121288 2.437552 3.056362 1.075850 0.000000 6 C 2.412289 3.378429 2.705332 1.389281 2.121288 7 H 3.378429 4.251572 3.756420 2.130195 2.437552 8 H 2.705332 3.756420 2.555589 2.127236 3.056362 9 C 2.020340 2.457092 2.392269 2.676653 3.199322 10 H 2.457092 2.631613 2.545831 3.479514 4.042776 11 H 2.392269 2.545831 3.106703 2.776743 2.921479 12 C 2.676653 3.479514 2.776743 2.878930 3.573756 13 H 3.199322 4.042776 2.921479 3.573756 4.423815 14 C 3.146572 4.036499 3.447865 2.676653 3.199322 15 H 4.036499 5.000125 4.164916 3.479514 4.042776 16 H 3.447865 4.164916 4.022765 2.776743 2.921479 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074246 1.801505 0.000000 9 C 3.146572 4.036499 3.447865 0.000000 10 H 4.036499 5.000125 4.164916 1.075993 0.000000 11 H 3.447865 4.164916 4.022765 1.074246 1.801505 12 C 2.676653 3.479514 2.776743 1.389281 2.130195 13 H 3.199322 4.042776 2.921479 2.121288 2.437552 14 C 2.020340 2.457092 2.392269 2.412289 3.378429 15 H 2.457092 2.631613 2.545831 3.378429 4.251572 16 H 2.392269 2.545831 3.106703 2.705332 3.756420 11 12 13 14 15 11 H 0.000000 12 C 2.127236 0.000000 13 H 3.056362 1.075850 0.000000 14 C 2.705332 1.389281 2.121288 0.000000 15 H 3.756420 2.130195 2.437552 1.075993 0.000000 16 H 2.555589 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): 4.5908077 4.0340260 2.4718676 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7640730630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "D:\Session 10\Chair TS\HF 3-21G\potential chair ts aed12.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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322463 A.U. after 1 cycles NFock= 1 Conv=0.32D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.79D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.08D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 28 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.42D+00 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=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.65D-02 9.95D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 1.77D-03 1.80D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.28D-04 3.02D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.65D-06 3.01D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.60D-08 3.90D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.27D-10 3.23D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.20D-12 2.52D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.88D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 112 with 15 vectors. Isotropic polarizability for W= 0.000000 61.62 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20681 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57352 0.88002 0.88846 0.89366 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12128 1.14697 1.20025 Alpha virt. eigenvalues -- 1.26123 1.28948 1.29573 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48864 1.61260 1.62742 1.67687 Alpha virt. eigenvalues -- 1.77715 1.95847 2.00068 2.28233 2.30824 Alpha virt. eigenvalues -- 2.75432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373203 0.387644 0.397086 0.438449 -0.042373 -0.112878 2 H 0.387644 0.471738 -0.024073 -0.044474 -0.002377 0.003386 3 H 0.397086 -0.024073 0.474407 -0.049741 0.002274 0.000554 4 C 0.438449 -0.044474 -0.049741 5.303817 0.407686 0.438449 5 H -0.042373 -0.002377 0.002274 0.407686 0.468730 -0.042373 6 C -0.112878 0.003386 0.000554 0.438449 -0.042373 5.373203 7 H 0.003386 -0.000062 -0.000042 -0.044474 -0.002377 0.387644 8 H 0.000554 -0.000042 0.001857 -0.049741 0.002274 0.397086 9 C 0.093307 -0.010552 -0.021006 -0.055831 0.000216 -0.018447 10 H -0.010552 -0.000292 -0.000563 0.001083 -0.000016 0.000187 11 H -0.021006 -0.000563 0.000959 -0.006389 0.000398 0.000461 12 C -0.055831 0.001083 -0.006389 -0.052677 0.000010 -0.055831 13 H 0.000216 -0.000016 0.000398 0.000010 0.000004 0.000216 14 C -0.018447 0.000187 0.000461 -0.055831 0.000216 0.093307 15 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010552 16 H 0.000461 -0.000011 -0.000005 -0.006389 0.000398 -0.021006 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093307 -0.010552 -0.021006 -0.055831 2 H -0.000062 -0.000042 -0.010552 -0.000292 -0.000563 0.001083 3 H -0.000042 0.001857 -0.021006 -0.000563 0.000959 -0.006389 4 C -0.044474 -0.049741 -0.055831 0.001083 -0.006389 -0.052677 5 H -0.002377 0.002274 0.000216 -0.000016 0.000398 0.000010 6 C 0.387644 0.397086 -0.018447 0.000187 0.000461 -0.055831 7 H 0.471738 -0.024073 0.000187 0.000000 -0.000011 0.001083 8 H -0.024073 0.474407 0.000461 -0.000011 -0.000005 -0.006389 9 C 0.000187 0.000461 5.373203 0.387644 0.397086 0.438449 10 H 0.000000 -0.000011 0.387644 0.471738 -0.024073 -0.044474 11 H -0.000011 -0.000005 0.397086 -0.024073 0.474407 -0.049741 12 C 0.001083 -0.006389 0.438449 -0.044474 -0.049741 5.303817 13 H -0.000016 0.000398 -0.042373 -0.002377 0.002274 0.407686 14 C -0.010552 -0.021006 -0.112878 0.003386 0.000554 0.438449 15 H -0.000292 -0.000563 0.003386 -0.000062 -0.000042 -0.044474 16 H -0.000563 0.000959 0.000554 -0.000042 0.001857 -0.049741 13 14 15 16 1 C 0.000216 -0.018447 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000398 0.000461 -0.000011 -0.000005 4 C 0.000010 -0.055831 0.001083 -0.006389 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 0.093307 -0.010552 -0.021006 7 H -0.000016 -0.010552 -0.000292 -0.000563 8 H 0.000398 -0.021006 -0.000563 0.000959 9 C -0.042373 -0.112878 0.003386 0.000554 10 H -0.002377 0.003386 -0.000062 -0.000042 11 H 0.002274 0.000554 -0.000042 0.001857 12 C 0.407686 0.438449 -0.044474 -0.049741 13 H 0.468730 -0.042373 -0.002377 0.002274 14 C -0.042373 5.373203 0.387644 0.397086 15 H -0.002377 0.387644 0.471738 -0.024073 16 H 0.002274 0.397086 -0.024073 0.474407 Mulliken charges: 1 1 C -0.433406 2 H 0.218423 3 H 0.223834 4 C -0.225028 5 H 0.207325 6 C -0.433406 7 H 0.218423 8 H 0.223834 9 C -0.433406 10 H 0.218423 11 H 0.223834 12 C -0.225028 13 H 0.207325 14 C -0.433406 15 H 0.218423 16 H 0.223834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 4 C -0.017703 6 C 0.008852 9 C 0.008852 12 C -0.017703 14 C 0.008852 APT charges: 1 1 C 0.084219 2 H 0.018050 3 H -0.009732 4 C -0.212537 5 H 0.027462 6 C 0.084219 7 H 0.018050 8 H -0.009732 9 C 0.084219 10 H 0.018050 11 H -0.009732 12 C -0.212537 13 H 0.027462 14 C 0.084219 15 H 0.018050 16 H -0.009732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092538 4 C -0.185075 6 C 0.092538 9 C 0.092538 12 C -0.185075 14 C 0.092538 Electronic spatial extent (au): = 569.8558 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= -36.3654 YY= -44.8866 ZZ= -35.6422 XY= -0.0809 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5993 YY= -5.9219 ZZ= 3.3226 XY= -0.0809 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= -100.7328 YYYY= -393.3530 ZZZZ= -308.1969 XXXY= -29.5279 XXXZ= 0.0000 YYYX= -34.8475 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9745 XXZZ= -69.6045 YYZZ= -110.6930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9787 N-N= 2.317640730630D+02 E-N=-1.001869010478D+03 KE= 2.312267845086D+02 Symmetry AG KE= 7.470566711244D+01 Symmetry BG KE= 3.950871948487D+01 Symmetry AU KE= 4.131929410851D+01 Symmetry BU KE= 7.569310380274D+01 Exact polarizability: 53.550 8.592 60.376 0.000 0.000 70.936 Approx polarizability: 50.681 10.866 59.067 0.000 0.000 69.186 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 --- -817.9310 -1.5786 -0.9517 -0.0016 0.0048 0.0124 Low frequencies --- 2.5006 209.5976 396.0678 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0203982 7.4832308 2.5587958 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000341 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 -- -817.9310 209.5976 396.0678 Red. masses -- 9.8882 2.2190 6.7655 Frc consts -- 3.8977 0.0574 0.6253 IR Inten -- 5.8678 1.5771 0.0000 Raman Activ -- 0.0000 0.0000 16.9087 Depolar (P) -- 0.7028 0.7381 0.3846 Depolar (U) -- 0.8255 0.8493 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.43 -0.07 0.16 0.00 0.03 0.04 0.33 0.00 2 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 0.05 0.24 0.01 3 1 0.00 -0.21 -0.05 0.18 0.12 0.20 0.03 0.15 -0.02 4 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.04 0.19 0.00 5 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.03 0.26 0.00 6 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 0.04 0.33 0.00 7 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 0.05 0.24 -0.01 8 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 0.03 0.15 0.02 9 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 -0.04 -0.33 0.00 10 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 -0.05 -0.24 0.01 11 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 -0.03 -0.15 -0.02 12 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.04 -0.19 0.00 13 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.03 -0.26 0.00 14 6 0.05 0.43 -0.07 0.16 0.00 0.03 -0.04 -0.33 0.00 15 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 -0.05 -0.24 -0.01 16 1 0.00 -0.21 -0.05 0.18 0.12 0.20 -0.03 -0.15 0.02 4 5 6 BG BU AG Frequencies -- 419.2245 422.0739 497.1448 Red. masses -- 4.3762 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0000 6.3560 0.0000 Raman Activ -- 17.2129 0.0000 3.8783 Depolar (P) -- 0.7500 0.7500 0.5422 Depolar (U) -- 0.8571 0.8571 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.17 0.05 -0.06 0.05 0.06 -0.02 0.09 2 1 0.09 0.14 0.14 0.16 -0.02 -0.02 0.29 -0.02 -0.04 3 1 0.02 0.26 0.23 0.04 -0.20 0.24 0.08 0.00 0.36 4 6 0.00 0.00 0.12 -0.11 0.12 0.00 -0.11 0.03 0.00 5 1 0.00 0.00 0.11 -0.15 0.42 0.00 -0.12 0.13 0.00 6 6 -0.01 -0.20 0.17 0.05 -0.06 -0.05 0.06 -0.02 -0.09 7 1 -0.09 -0.14 0.14 0.16 -0.02 0.02 0.29 -0.02 0.04 8 1 -0.02 -0.26 0.23 0.04 -0.20 -0.24 0.08 0.00 -0.36 9 6 0.01 0.20 -0.17 0.05 -0.06 -0.05 -0.06 0.02 0.09 10 1 0.09 0.14 -0.14 0.16 -0.02 0.02 -0.29 0.02 -0.04 11 1 0.02 0.26 -0.23 0.04 -0.20 -0.24 -0.08 0.00 0.36 12 6 0.00 0.00 -0.12 -0.11 0.12 0.00 0.11 -0.03 0.00 13 1 0.00 0.00 -0.11 -0.15 0.42 0.00 0.12 -0.13 0.00 14 6 -0.01 -0.20 -0.17 0.05 -0.06 0.05 -0.06 0.02 -0.09 15 1 -0.09 -0.14 -0.14 0.16 -0.02 -0.02 -0.29 0.02 0.04 16 1 -0.02 -0.26 -0.23 0.04 -0.20 0.24 -0.08 0.00 -0.36 7 8 9 BU AG BU Frequencies -- 528.1315 574.8491 876.2021 Red. masses -- 1.5775 2.6371 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2932 0.0000 171.9597 Raman Activ -- 0.0000 36.2247 0.0000 Depolar (P) -- 0.0000 0.7495 0.7500 Depolar (U) -- 0.0000 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.07 0.07 -0.08 -0.05 0.02 0.04 0.02 2 1 -0.23 0.06 0.03 -0.03 -0.05 0.01 -0.02 0.38 -0.03 3 1 -0.04 -0.18 -0.27 0.06 -0.13 -0.11 -0.01 -0.14 -0.03 4 6 0.07 0.08 0.00 0.07 0.21 0.00 -0.02 -0.15 0.00 5 1 0.03 0.36 0.00 0.02 0.59 0.00 -0.09 0.36 0.00 6 6 -0.01 -0.05 0.07 0.07 -0.08 0.05 0.02 0.04 -0.02 7 1 -0.23 0.06 -0.03 -0.03 -0.05 -0.01 -0.02 0.38 0.03 8 1 -0.04 -0.18 0.27 0.06 -0.13 0.11 -0.01 -0.14 0.03 9 6 -0.01 -0.05 0.07 -0.07 0.08 -0.05 0.02 0.04 -0.02 10 1 -0.23 0.06 -0.03 0.03 0.05 0.01 -0.02 0.38 0.03 11 1 -0.04 -0.18 0.27 -0.06 0.13 -0.11 -0.01 -0.14 0.03 12 6 0.07 0.08 0.00 -0.07 -0.21 0.00 -0.02 -0.15 0.00 13 1 0.03 0.36 0.00 -0.02 -0.59 0.00 -0.09 0.36 0.00 14 6 -0.01 -0.05 -0.07 -0.07 0.08 0.05 0.02 0.04 0.02 15 1 -0.23 0.06 0.03 0.03 0.05 -0.01 -0.02 0.38 -0.03 16 1 -0.04 -0.18 -0.27 -0.06 0.13 0.11 -0.01 -0.14 -0.03 10 11 12 AG AU BG Frequencies -- 876.6891 905.2340 909.6748 Red. masses -- 1.3913 1.1815 1.1448 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0000 30.2358 0.0000 Raman Activ -- 9.7465 0.0000 0.7417 Depolar (P) -- 0.7221 0.4703 0.7500 Depolar (U) -- 0.8386 0.6398 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.01 -0.03 -0.04 -0.05 -0.01 -0.03 2 1 0.07 -0.34 -0.02 0.05 -0.45 0.02 0.19 -0.26 -0.11 3 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 0.30 0.20 4 6 -0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 5 1 0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 6 6 -0.02 0.00 0.04 -0.01 0.03 -0.04 0.05 0.01 -0.03 7 1 0.07 -0.34 0.02 -0.05 0.45 0.02 -0.19 0.26 -0.11 8 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 -0.30 0.20 9 6 0.02 0.00 -0.04 -0.01 0.03 -0.04 -0.05 -0.01 0.03 10 1 -0.07 0.34 -0.02 -0.05 0.45 0.02 0.19 -0.26 0.11 11 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 0.30 -0.20 12 6 0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 13 1 -0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 14 6 0.02 0.00 0.04 0.01 -0.03 -0.04 0.05 0.01 0.03 15 1 -0.07 0.34 0.02 0.05 -0.45 0.02 -0.19 0.26 0.11 16 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 -0.30 -0.20 13 14 15 AU AG BU Frequencies -- 1019.1970 1087.1263 1097.1030 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7940 1.3556 0.9029 IR Inten -- 3.4704 0.0000 38.3659 Raman Activ -- 0.0000 36.4615 0.0000 Depolar (P) -- 0.3692 0.1282 0.7500 Depolar (U) -- 0.5393 0.2273 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.01 -0.01 0.03 -0.12 0.02 0.00 0.06 2 1 0.21 -0.07 -0.15 0.24 -0.21 -0.22 -0.17 0.16 0.14 3 1 -0.03 0.25 0.29 0.01 -0.03 0.09 -0.01 -0.25 -0.08 4 6 0.00 0.00 -0.02 -0.03 -0.10 0.00 -0.02 0.05 0.00 5 1 0.00 0.00 0.20 -0.10 0.37 0.00 0.04 -0.45 0.00 6 6 0.08 -0.02 -0.01 -0.01 0.03 0.12 0.02 0.00 -0.06 7 1 -0.21 0.07 -0.15 0.24 -0.21 0.22 -0.17 0.16 -0.14 8 1 0.03 -0.25 0.29 0.01 -0.03 -0.09 -0.01 -0.25 0.08 9 6 0.08 -0.02 -0.01 0.01 -0.03 -0.12 0.02 0.00 -0.06 10 1 -0.21 0.07 -0.15 -0.24 0.21 -0.22 -0.17 0.16 -0.14 11 1 0.03 -0.25 0.29 -0.01 0.03 0.09 -0.01 -0.25 0.08 12 6 0.00 0.00 -0.02 0.03 0.10 0.00 -0.02 0.05 0.00 13 1 0.00 0.00 0.20 0.10 -0.37 0.00 0.04 -0.45 0.00 14 6 -0.08 0.02 -0.01 0.01 -0.03 0.12 0.02 0.00 0.06 15 1 0.21 -0.07 -0.15 -0.24 0.21 0.22 -0.17 0.16 0.14 16 1 -0.03 0.25 0.29 -0.01 0.03 -0.09 -0.01 -0.25 -0.08 16 17 18 BG BU AU Frequencies -- 1107.4428 1135.3384 1137.3745 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7821 IR Inten -- 0.0000 4.2967 2.7779 Raman Activ -- 3.5618 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0963 Depolar (U) -- 0.8571 0.0000 0.1756 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 2 1 -0.16 -0.22 0.16 0.17 0.28 -0.26 0.11 0.21 -0.12 3 1 0.03 0.22 -0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 4 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.26 -0.03 -0.32 0.00 0.00 0.00 0.16 6 6 -0.03 0.00 0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 7 1 0.16 0.22 0.16 0.17 0.28 0.26 -0.11 -0.21 -0.12 8 1 -0.03 -0.22 -0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 9 6 0.03 0.00 -0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 10 1 -0.16 -0.22 -0.16 0.17 0.28 0.26 -0.11 -0.21 -0.12 11 1 0.03 0.22 0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 12 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.26 -0.03 -0.32 0.00 0.00 0.00 0.16 14 6 -0.03 0.00 -0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 15 1 0.16 0.22 -0.16 0.17 0.28 -0.26 0.11 0.21 -0.12 16 1 -0.03 -0.22 0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 19 20 21 AG AG BG Frequencies -- 1164.9398 1222.0377 1247.3889 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0303 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9955 12.6249 7.7092 Depolar (P) -- 0.6649 0.0864 0.7500 Depolar (U) -- 0.7987 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.06 0.04 0.02 -0.03 0.00 0.07 -0.01 2 1 0.10 0.39 -0.20 0.02 0.03 -0.02 0.00 -0.36 0.06 3 1 0.03 0.16 -0.01 0.00 -0.45 -0.03 -0.04 -0.33 0.05 4 6 -0.03 0.04 0.00 -0.04 0.01 0.00 0.00 0.00 -0.02 5 1 -0.01 -0.20 0.00 0.00 -0.29 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.06 0.04 0.02 0.03 0.00 -0.07 -0.01 7 1 0.10 0.39 0.20 0.02 0.03 0.02 0.00 0.36 0.06 8 1 0.03 0.16 0.01 0.00 -0.45 0.03 0.04 0.33 0.05 9 6 -0.01 0.03 -0.06 -0.04 -0.02 -0.03 0.00 0.07 0.01 10 1 -0.10 -0.39 -0.20 -0.02 -0.03 -0.02 0.00 -0.36 -0.06 11 1 -0.03 -0.16 -0.01 0.00 0.45 -0.03 -0.04 -0.33 -0.05 12 6 0.03 -0.04 0.00 0.04 -0.01 0.00 0.00 0.00 0.02 13 1 0.01 0.20 0.00 0.00 0.29 0.00 0.00 0.00 -0.01 14 6 -0.01 0.03 0.06 -0.04 -0.02 0.03 0.00 -0.07 0.01 15 1 -0.10 -0.39 0.20 -0.02 -0.03 0.02 0.00 0.36 -0.06 16 1 -0.03 -0.16 0.01 0.00 0.45 0.03 0.04 0.33 -0.05 22 23 24 BU AU AG Frequencies -- 1267.1863 1367.7991 1391.5736 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2699 1.6088 2.1358 IR Inten -- 6.1969 2.9424 0.0000 Raman Activ -- 0.0000 0.0000 23.8956 Depolar (P) -- 0.7500 0.7416 0.2108 Depolar (U) -- 0.8571 0.8516 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.04 0.05 -0.02 -0.05 -0.08 0.00 0.01 2 1 -0.07 0.26 0.03 0.05 0.13 -0.09 0.09 0.10 -0.10 3 1 0.04 0.40 -0.08 0.07 0.18 -0.19 -0.08 -0.18 0.39 4 6 -0.01 0.03 0.00 0.00 0.00 0.10 0.16 0.03 0.00 5 1 0.00 0.03 0.00 0.00 0.00 0.52 0.17 -0.03 0.00 6 6 0.01 -0.07 -0.04 -0.05 0.02 -0.05 -0.08 0.00 -0.01 7 1 -0.07 0.26 -0.03 -0.05 -0.13 -0.09 0.09 0.10 0.10 8 1 0.04 0.40 0.08 -0.07 -0.18 -0.19 -0.08 -0.18 -0.39 9 6 0.01 -0.07 -0.04 -0.05 0.02 -0.05 0.08 0.00 0.01 10 1 -0.07 0.26 -0.03 -0.05 -0.13 -0.09 -0.09 -0.10 -0.10 11 1 0.04 0.40 0.08 -0.07 -0.18 -0.19 0.08 0.18 0.39 12 6 -0.01 0.03 0.00 0.00 0.00 0.10 -0.16 -0.03 0.00 13 1 0.00 0.03 0.00 0.00 0.00 0.52 -0.17 0.03 0.00 14 6 0.01 -0.07 0.04 0.05 -0.02 -0.05 0.08 0.00 -0.01 15 1 -0.07 0.26 0.03 0.05 0.13 -0.09 -0.09 -0.10 0.10 16 1 0.04 0.40 -0.08 0.07 0.18 -0.19 0.08 0.18 -0.39 25 26 27 BG BU AU Frequencies -- 1411.8237 1414.4328 1575.1754 Red. masses -- 1.3656 1.9621 1.4007 Frc consts -- 1.6037 2.3128 2.0477 IR Inten -- 0.0000 1.1721 4.9089 Raman Activ -- 26.1156 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.5246 Depolar (U) -- 0.8571 0.8571 0.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 2 1 0.04 -0.06 -0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 3 1 0.06 0.06 -0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 4 6 0.00 0.00 0.07 0.16 0.03 0.00 0.00 0.00 0.12 5 1 0.00 0.00 0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 6 6 -0.06 -0.02 -0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 7 1 -0.04 0.06 -0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 8 1 -0.06 -0.06 -0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 9 6 0.06 0.02 0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 10 1 0.04 -0.06 0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 11 1 0.06 0.06 0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 12 6 0.00 0.00 -0.07 0.16 0.03 0.00 0.00 0.00 0.12 13 1 0.00 0.00 -0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 14 6 -0.06 -0.02 0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 15 1 -0.04 0.06 0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 16 1 -0.06 -0.06 0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 28 29 30 BG AU BU Frequencies -- 1605.9294 1677.6915 1679.4372 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3749 2.0325 IR Inten -- 0.0000 0.1983 11.5404 Raman Activ -- 18.3134 0.0000 0.0000 Depolar (P) -- 0.7500 0.7303 0.0000 Depolar (U) -- 0.8571 0.8441 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.02 0.07 -0.04 0.00 0.06 2 1 -0.30 0.01 0.19 0.28 -0.08 -0.08 0.33 -0.01 -0.15 3 1 0.04 0.08 0.26 -0.06 -0.09 -0.34 -0.06 -0.06 -0.33 4 6 0.00 0.00 -0.10 0.00 0.00 -0.09 0.02 0.02 0.00 5 1 0.00 0.00 0.30 0.00 0.00 0.21 0.03 0.00 0.00 6 6 -0.02 0.01 0.00 0.02 -0.02 0.07 -0.04 0.00 -0.06 7 1 0.30 -0.01 0.19 -0.28 0.08 -0.08 0.33 -0.01 0.15 8 1 -0.04 -0.08 0.26 0.06 0.09 -0.34 -0.06 -0.06 0.33 9 6 0.02 -0.01 0.00 0.02 -0.02 0.07 -0.04 0.00 -0.06 10 1 -0.30 0.01 -0.19 -0.28 0.08 -0.08 0.33 -0.01 0.15 11 1 0.04 0.08 -0.26 0.06 0.09 -0.34 -0.06 -0.06 0.33 12 6 0.00 0.00 0.10 0.00 0.00 -0.09 0.02 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.21 0.03 0.00 0.00 14 6 -0.02 0.01 0.00 -0.02 0.02 0.07 -0.04 0.00 0.06 15 1 0.30 -0.01 -0.19 0.28 -0.08 -0.08 0.33 -0.01 -0.15 16 1 -0.04 -0.08 -0.26 -0.06 -0.09 -0.34 -0.06 -0.06 -0.33 31 32 33 AG BG BU Frequencies -- 1680.6794 1731.9402 3299.1793 Red. masses -- 1.2185 2.5159 1.0604 Frc consts -- 2.0279 4.4464 6.8004 IR Inten -- 0.0000 0.0000 19.0368 Raman Activ -- 18.7474 3.3211 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 -0.04 -0.01 0.11 0.01 -0.01 -0.03 2 1 -0.33 0.03 0.15 0.22 -0.03 -0.02 0.19 0.06 0.32 3 1 0.06 0.06 0.32 -0.07 -0.02 -0.32 -0.26 0.02 0.01 4 6 -0.02 -0.01 0.00 0.00 0.00 -0.20 0.02 0.00 0.00 5 1 -0.03 -0.01 0.00 0.00 0.00 0.34 -0.28 -0.04 0.00 6 6 0.04 0.00 0.06 0.04 0.01 0.11 0.01 -0.01 0.03 7 1 -0.33 0.03 -0.15 -0.22 0.03 -0.02 0.19 0.06 -0.32 8 1 0.06 0.06 -0.32 0.07 0.02 -0.32 -0.26 0.02 -0.01 9 6 -0.04 0.00 -0.06 -0.04 -0.01 -0.11 0.01 -0.01 0.03 10 1 0.33 -0.03 0.15 0.22 -0.03 0.02 0.19 0.06 -0.32 11 1 -0.06 -0.06 0.32 -0.07 -0.02 0.32 -0.26 0.02 -0.01 12 6 0.02 0.01 0.00 0.00 0.00 0.20 0.02 0.00 0.00 13 1 0.03 0.01 0.00 0.00 0.00 -0.34 -0.28 -0.04 0.00 14 6 -0.04 0.00 0.06 0.04 0.01 -0.11 0.01 -0.01 -0.03 15 1 0.33 -0.03 -0.15 -0.22 0.03 0.02 0.19 0.06 0.32 16 1 -0.06 -0.06 -0.32 0.07 0.02 0.32 -0.26 0.02 0.01 34 35 36 BG AG AU Frequencies -- 3299.6528 3303.9818 3306.0138 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8392 6.8072 IR Inten -- 0.0000 0.0000 42.1306 Raman Activ -- 48.6743 149.2630 0.0000 Depolar (P) -- 0.7500 0.2678 0.1602 Depolar (U) -- 0.8571 0.4225 0.2762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.01 0.01 0.03 0.01 -0.01 -0.03 2 1 -0.19 -0.06 -0.32 -0.17 -0.06 -0.29 0.18 0.06 0.31 3 1 0.32 -0.03 -0.01 0.23 -0.02 -0.01 -0.34 0.03 0.02 4 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.38 0.05 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.03 7 1 0.19 0.06 -0.32 -0.17 -0.06 0.29 -0.18 -0.06 0.31 8 1 -0.32 0.03 -0.01 0.23 -0.02 0.01 0.34 -0.03 0.02 9 6 -0.01 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 10 1 -0.19 -0.06 0.32 0.17 0.06 -0.29 -0.18 -0.06 0.31 11 1 0.32 -0.03 0.01 -0.23 0.02 -0.01 0.34 -0.03 0.02 12 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.38 -0.05 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 15 1 0.19 0.06 0.32 0.17 0.06 0.29 0.18 0.06 0.31 16 1 -0.32 0.03 0.01 -0.23 0.02 0.01 -0.34 0.03 0.02 37 38 39 BU AG AU Frequencies -- 3316.8783 3319.4531 3372.4707 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4692 IR Inten -- 26.5430 0.0000 6.2520 Raman Activ -- 0.0000 319.8025 0.0000 Depolar (P) -- 0.7500 0.1417 0.7465 Depolar (U) -- 0.8571 0.2483 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 2 1 0.04 0.01 0.07 0.07 0.02 0.12 -0.16 -0.06 -0.29 3 1 -0.22 0.02 0.01 -0.26 0.02 0.01 -0.36 0.04 0.03 4 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 1 0.62 0.08 0.00 0.56 0.07 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 7 1 0.04 0.01 -0.07 0.07 0.02 -0.12 0.16 0.06 -0.29 8 1 -0.22 0.02 -0.01 -0.26 0.02 -0.01 0.36 -0.04 0.03 9 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 1 0.04 0.01 -0.07 -0.07 -0.02 0.12 0.16 0.06 -0.29 11 1 -0.22 0.02 -0.01 0.26 -0.02 0.01 0.36 -0.04 0.03 12 6 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 1 0.62 0.08 0.00 -0.56 -0.07 0.00 0.00 0.00 0.00 14 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 15 1 0.04 0.01 0.07 -0.07 -0.02 -0.12 -0.16 -0.06 -0.29 16 1 -0.22 0.02 0.01 0.26 -0.02 -0.01 -0.36 0.04 0.03 40 41 42 AG BG BU Frequencies -- 3378.1056 3378.4544 3382.9767 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4887 7.4994 IR Inten -- 0.0000 0.0000 43.2857 Raman Activ -- 124.9076 93.1978 0.0000 Depolar (P) -- 0.6431 0.7500 0.7500 Depolar (U) -- 0.7828 0.8571 0.8571 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 0.06 0.28 0.15 0.06 0.28 -0.15 -0.05 -0.27 3 1 0.35 -0.03 -0.03 0.38 -0.04 -0.03 -0.37 0.04 0.03 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 1 0.17 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 0.06 -0.28 -0.15 -0.06 0.28 -0.15 -0.05 0.27 8 1 0.35 -0.03 0.03 -0.38 0.04 -0.03 -0.37 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 -0.06 0.28 0.15 0.06 -0.28 -0.15 -0.05 0.27 11 1 -0.35 0.03 -0.03 0.38 -0.04 0.03 -0.37 0.04 -0.03 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.17 -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 -0.06 -0.28 -0.15 -0.06 -0.28 -0.15 -0.05 -0.27 16 1 -0.35 0.03 0.03 -0.38 0.04 0.03 -0.37 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 -- 393.12063 447.37966 730.11240 X 0.24082 0.00000 0.97057 Y 0.97057 0.00000 -0.24082 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59081 4.03403 2.47187 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.1 (Joules/Mol) 95.77226 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.56 569.85 603.17 607.27 715.28 (Kelvin) 759.86 827.08 1260.66 1261.36 1302.43 1308.82 1466.40 1564.13 1578.48 1593.36 1633.50 1636.43 1676.09 1758.24 1794.71 1823.20 1967.96 2002.16 2031.30 2035.05 2266.32 2310.57 2413.82 2416.33 2418.12 2491.87 4746.78 4747.46 4753.69 4756.61 4772.24 4775.95 4852.23 4860.33 4860.84 4867.34 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124772 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.494551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 71.884 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.406525D-57 -57.390913 -132.147461 Total V=0 0.646486D+13 12.810559 29.497403 Vib (Bot) 0.216859D-69 -69.663823 -160.406880 Vib (Bot) 1 0.947760D+00 -0.023301 -0.053654 Vib (Bot) 2 0.451306D+00 -0.345529 -0.795609 Vib (Bot) 3 0.419092D+00 -0.377691 -0.869666 Vib (Bot) 4 0.415355D+00 -0.381580 -0.878621 Vib (Bot) 5 0.331431D+00 -0.479607 -1.104336 Vib (Bot) 6 0.303347D+00 -0.518060 -1.192878 Vib (Bot) 7 0.266448D+00 -0.574387 -1.322575 Vib (V=0) 0.344866D+01 0.537650 1.237984 Vib (V=0) 1 0.157156D+01 0.196332 0.452071 Vib (V=0) 2 0.117356D+01 0.069504 0.160038 Vib (V=0) 3 0.115241D+01 0.061607 0.141855 Vib (V=0) 4 0.115002D+01 0.060704 0.139775 Vib (V=0) 5 0.109987D+01 0.041342 0.095194 Vib (V=0) 6 0.108482D+01 0.035359 0.081418 Vib (V=0) 7 0.106656D+01 0.027987 0.064442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641375D+05 4.807112 11.068785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012608 0.000005677 -0.000011523 2 1 0.000003717 0.000001103 -0.000000730 3 1 0.000003309 0.000004039 0.000009997 4 6 -0.000003518 -0.000005606 0.000000000 5 1 -0.000004424 -0.000002897 0.000000000 6 6 -0.000012608 0.000005677 0.000011523 7 1 0.000003717 0.000001103 0.000000730 8 1 0.000003309 0.000004039 -0.000009997 9 6 0.000012608 -0.000005677 -0.000011523 10 1 -0.000003717 -0.000001103 -0.000000730 11 1 -0.000003309 -0.000004039 0.000009997 12 6 0.000003518 0.000005606 0.000000000 13 1 0.000004424 0.000002897 0.000000000 14 6 0.000012608 -0.000005677 0.000011523 15 1 -0.000003717 -0.000001103 0.000000730 16 1 -0.000003309 -0.000004039 -0.000009997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012608 RMS 0.000006472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007700 RMS 0.000003395 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 --- -0.07446 0.00547 0.01089 0.01453 0.01663 Eigenvalues --- 0.02072 0.02901 0.03079 0.04509 0.04662 Eigenvalues --- 0.04988 0.05230 0.06163 0.06299 0.06415 Eigenvalues --- 0.06666 0.06715 0.06841 0.07157 0.08322 Eigenvalues --- 0.08363 0.08703 0.10412 0.12711 0.13929 Eigenvalues --- 0.16253 0.17258 0.18089 0.36652 0.38834 Eigenvalues --- 0.38929 0.39059 0.39132 0.39256 0.39260 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47159 Eigenvalues --- 0.51471 0.54398 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 R6 1 -0.55167 0.55167 -0.14749 -0.14749 0.14749 R14 D2 D34 D16 D38 1 0.14749 -0.11268 -0.11268 -0.11268 -0.11268 Angle between quadratic step and forces= 46.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012805 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.06D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R4 3.81789 0.00001 0.00000 0.00017 0.00017 3.81806 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81789 0.00001 0.00000 0.00017 0.00017 3.81806 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A2 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A3 1.75533 0.00000 0.00000 -0.00005 -0.00005 1.75528 A4 2.07462 0.00000 0.00000 0.00012 0.00012 2.07474 A5 1.68327 -0.00001 0.00000 -0.00011 -0.00011 1.68316 A6 1.77759 0.00000 0.00000 0.00004 0.00004 1.77762 A7 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A8 2.10304 0.00000 0.00000 0.00010 0.00010 2.10314 A9 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A10 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A11 2.07462 0.00000 0.00000 0.00012 0.00012 2.07474 A12 1.77759 0.00000 0.00000 0.00004 0.00004 1.77762 A13 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A14 1.75533 0.00000 0.00000 -0.00005 -0.00005 1.75528 A15 1.68327 -0.00001 0.00000 -0.00011 -0.00011 1.68316 A16 1.75533 0.00000 0.00000 -0.00005 -0.00005 1.75528 A17 1.68327 -0.00001 0.00000 -0.00011 -0.00011 1.68316 A18 1.77759 0.00000 0.00000 0.00004 0.00004 1.77762 A19 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A20 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A21 2.07462 0.00000 0.00000 0.00012 0.00012 2.07474 A22 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A23 2.10304 0.00000 0.00000 0.00010 0.00010 2.10314 A24 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A25 1.77759 0.00000 0.00000 0.00004 0.00004 1.77762 A26 1.75533 0.00000 0.00000 -0.00005 -0.00005 1.75528 A27 1.68327 -0.00001 0.00000 -0.00011 -0.00011 1.68316 A28 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A29 2.07462 0.00000 0.00000 0.00012 0.00012 2.07474 A30 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 0.31579 0.00000 0.00000 -0.00023 -0.00023 0.31556 D2 3.10285 0.00000 0.00000 -0.00016 -0.00016 3.10268 D3 2.87115 0.00000 0.00000 -0.00012 -0.00012 2.87103 D4 -0.62498 0.00000 0.00000 -0.00005 -0.00005 -0.62503 D5 -1.59206 0.00000 0.00000 -0.00018 -0.00018 -1.59224 D6 1.19499 -0.00001 0.00000 -0.00012 -0.00012 1.19487 D7 1.03341 0.00000 0.00000 0.00021 0.00021 1.03362 D8 -0.98692 0.00000 0.00000 0.00028 0.00028 -0.98664 D9 -3.10471 0.00000 0.00000 0.00018 0.00018 -3.10453 D10 -0.98692 0.00000 0.00000 0.00028 0.00028 -0.98664 D11 -3.00725 0.00001 0.00000 0.00035 0.00035 -3.00690 D12 1.15815 0.00000 0.00000 0.00024 0.00024 1.15839 D13 -3.10471 0.00000 0.00000 0.00018 0.00018 -3.10453 D14 1.15815 0.00000 0.00000 0.00024 0.00024 1.15839 D15 -0.95964 0.00000 0.00000 0.00014 0.00014 -0.95950 D16 -3.10285 0.00000 0.00000 0.00016 0.00016 -3.10268 D17 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 D18 -1.19499 0.00001 0.00000 0.00012 0.00012 -1.19487 D19 -0.31579 0.00000 0.00000 0.00023 0.00023 -0.31556 D20 -2.87115 0.00000 0.00000 0.00012 0.00012 -2.87103 D21 1.59206 0.00000 0.00000 0.00018 0.00018 1.59224 D22 0.95964 0.00000 0.00000 -0.00014 -0.00014 0.95950 D23 3.10471 0.00000 0.00000 -0.00018 -0.00018 3.10453 D24 -1.15815 0.00000 0.00000 -0.00024 -0.00024 -1.15839 D25 3.10471 0.00000 0.00000 -0.00018 -0.00018 3.10453 D26 -1.03341 0.00000 0.00000 -0.00021 -0.00021 -1.03362 D27 0.98692 0.00000 0.00000 -0.00028 -0.00028 0.98664 D28 -1.15815 0.00000 0.00000 -0.00024 -0.00024 -1.15839 D29 0.98692 0.00000 0.00000 -0.00028 -0.00028 0.98664 D30 3.00725 -0.00001 0.00000 -0.00035 -0.00035 3.00690 D31 -1.59206 0.00000 0.00000 -0.00018 -0.00018 -1.59224 D32 1.19499 -0.00001 0.00000 -0.00012 -0.00012 1.19487 D33 0.31579 0.00000 0.00000 -0.00023 -0.00023 0.31556 D34 3.10285 0.00000 0.00000 -0.00016 -0.00016 3.10268 D35 2.87115 0.00000 0.00000 -0.00012 -0.00012 2.87103 D36 -0.62498 0.00000 0.00000 -0.00005 -0.00005 -0.62503 D37 -1.19499 0.00001 0.00000 0.00012 0.00012 -1.19487 D38 -3.10285 0.00000 0.00000 0.00016 0.00016 -3.10268 D39 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 D40 1.59206 0.00000 0.00000 0.00018 0.00018 1.59224 D41 -0.31579 0.00000 0.00000 0.00023 0.00023 -0.31556 D42 -2.87115 0.00000 0.00000 0.00012 0.00012 -2.87103 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.474229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8204 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0093 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5731 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8671 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4441 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8483 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1936 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.4954 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1936 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0093 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8671 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8483 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8204 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5731 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4441 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5731 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4441 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8483 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8204 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0093 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8671 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1936 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.4954 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1936 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8483 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5731 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4441 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0093 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8671 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8204 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0936 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.78 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.505 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8086 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2184 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4679 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2097 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5464 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8868 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5464 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.3026 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.3571 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8868 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.3571 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9833 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.78 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8086 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4679 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0936 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.505 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2184 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9833 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8868 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.3571 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8868 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2097 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5464 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.3571 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5464 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.3026 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2184 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4679 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0936 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.78 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.505 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.8086 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4679 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.78 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8086 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2184 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0936 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RHF|3-21G|C6H10|AED12|23-Mar-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||po tential chair ts aed12||0,1|C,-0.980698291,-0.242228736,1.2061444975|H,-1.29 7669751,0.2177162981,2.1257861091|H,-0.8423591987,-1.3051176683,1.2777 943609|C,-1.4081292723,0.2987151297,0.|H,-1.7848601238,1.3064489182,0. |C,-0.980698291,-0.242228736,-1.2061444975|H,-1.297669751,0.2177162981 ,-2.1257861091|H,-0.8423591987,-1.3051176683,-1.2777943609|C,0.9806982 91,0.242228736,1.2061444975|H,1.297669751,-0.2177162981,2.1257861091|H ,0.8423591987,1.3051176683,1.2777943609|C,1.4081292723,-0.2987151297,0 .|H,1.7848601238,-1.3064489182,0.|C,0.980698291,0.242228736,-1.2061444 975|H,1.297669751,-0.2177162981,-2.1257861091|H,0.8423591987,1.3051176 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JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 22 13:38:21 2015.