Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2014 ****************************************** %chk=C:\G09W\Scratch\thursday\New folder\optimization chiar method b attempt 9.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=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=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.01014 1.20608 H 0.52254 1.20738 2.12576 H -1.06503 1.1308 1.27777 C 0.62768 1.29543 0. C 0. 1.01014 -1.20608 H 1.69633 1.4196 0. H -1.06503 1.1308 -1.27777 H 0.52254 1.20738 -2.12576 C 0. -1.01014 1.20608 H -0.52254 -1.20738 2.12576 H 1.06503 -1.1308 1.27777 C -0.62768 -1.29543 0. C 0. -1.01014 -1.20608 H -1.69633 -1.4196 0. H 1.06503 -1.1308 -1.27777 H -0.52254 -1.20738 -2.12576 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C5 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,13) 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) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8185 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0109 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5627 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8692 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4491 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8503 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.49 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1964 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1964 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.8692 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 119.0109 calculate D2E/DX2 analytically ! ! A12 A(4,5,13) 101.8503 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8185 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 96.4491 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 100.5627 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5627 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4491 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8503 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8185 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0109 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8692 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.49 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1964 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1964 calculate D2E/DX2 analytically ! ! A25 A(5,13,12) 101.8503 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 96.4491 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 100.5627 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.8692 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 119.0109 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8185 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7678 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0797 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8181 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4938 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 68.4664 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -91.2217 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2083 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.5449 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8896 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.5449 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2982 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.3571 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8896 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.3571 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9875 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 35.8181 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -177.7678 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,13) -68.4664 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -164.4938 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -18.0797 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,13) 91.2217 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,12) 54.9875 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) -66.3571 calculate D2E/DX2 analytically ! ! D24 D(4,5,13,16) 177.8896 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,12) -66.3571 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) 172.2982 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) 56.5449 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,12) 177.8896 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) 56.5449 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) -59.2083 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 68.4664 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -91.2217 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7678 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 18.0797 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.8181 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 164.4938 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,5) -68.4664 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 35.8181 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -177.7678 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,5) 91.2217 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -164.4938 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -18.0797 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010142 1.206083 2 1 0 0.522539 1.207383 2.125763 3 1 0 -1.065034 1.130802 1.277773 4 6 0 0.627680 1.295430 0.000000 5 6 0 0.000000 1.010142 -1.206083 6 1 0 1.696329 1.419603 0.000000 7 1 0 -1.065034 1.130802 -1.277773 8 1 0 0.522539 1.207383 -2.125763 9 6 0 0.000000 -1.010142 1.206083 10 1 0 -0.522539 -1.207383 2.125763 11 1 0 1.065034 -1.130802 1.277773 12 6 0 -0.627680 -1.295430 0.000000 13 6 0 0.000000 -1.010142 -1.206083 14 1 0 -1.696329 -1.419603 0.000000 15 1 0 1.065034 -1.130802 -1.277773 16 1 0 -0.522539 -1.207383 -2.125763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074242 1.801483 0.000000 4 C 1.389247 2.130182 2.127225 0.000000 5 C 2.412166 3.378335 2.705254 1.389247 0.000000 6 H 2.121280 2.437558 3.056344 1.075839 2.121280 7 H 2.705254 3.756369 2.555546 2.127225 1.074242 8 H 3.378335 4.251525 3.756369 2.130182 1.075993 9 C 2.020283 2.456883 2.392295 2.676617 3.146441 10 H 2.456883 2.631213 2.545681 3.479360 4.036292 11 H 2.392295 2.545681 3.106773 2.776794 3.447822 12 C 2.676617 3.479360 2.776794 2.878974 2.676617 13 C 3.146441 4.036292 3.447822 2.676617 2.020283 14 H 3.199348 4.042685 2.921610 3.573853 3.199348 15 H 3.447822 4.164788 4.022792 2.776794 2.392295 16 H 4.036292 4.999875 4.164788 3.479360 2.456883 6 7 8 9 10 6 H 0.000000 7 H 3.056344 0.000000 8 H 2.437558 1.801483 0.000000 9 C 3.199348 3.447822 4.036292 0.000000 10 H 4.042685 4.164788 4.999875 1.075993 0.000000 11 H 2.921610 4.022792 4.164788 1.074242 1.801483 12 C 3.573853 2.776794 3.479360 1.389247 2.130182 13 C 3.199348 2.392295 2.456883 2.412166 3.378335 14 H 4.423938 2.921610 4.042685 2.121280 2.437558 15 H 2.921610 3.106773 2.545681 2.705254 3.756369 16 H 4.042685 2.545681 2.631213 3.378335 4.251525 11 12 13 14 15 11 H 0.000000 12 C 2.127225 0.000000 13 C 2.705254 1.389247 0.000000 14 H 3.056344 1.075839 2.121280 0.000000 15 H 2.555546 2.127225 1.074242 3.056344 0.000000 16 H 3.756369 2.130182 1.075993 2.437558 1.801483 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 1.010142 1.206083 2 1 0 0.522539 1.207383 2.125763 3 1 0 -1.065034 1.130802 1.277773 4 6 0 0.627680 1.295430 0.000000 5 6 0 0.000000 1.010142 -1.206083 6 1 0 1.696329 1.419603 0.000000 7 1 0 -1.065034 1.130802 -1.277773 8 1 0 0.522539 1.207383 -2.125763 9 6 0 0.000000 -1.010142 1.206083 10 1 0 -0.522539 -1.207383 2.125763 11 1 0 1.065034 -1.130802 1.277773 12 6 0 -0.627680 -1.295430 0.000000 13 6 0 0.000000 -1.010142 -1.206083 14 1 0 -1.696329 -1.419603 0.000000 15 1 0 1.065034 -1.130802 -1.277773 16 1 0 -0.522539 -1.207383 -2.125763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911250 4.0341034 2.4719919 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7686926064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "C:\G09W\Scratch\thursday\New folder\optimization chiar method b attempt 9.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) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.554431283 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 9.92D-02 1.42D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 5.15D-03 2.28D-02. 15 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 2.24D-04 2.64D-03. 15 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 6.83D-06 5.05D-04. 15 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 9.10D-08 3.77D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 3.73D-10 3.16D-06. 12 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 9.69D-13 1.95D-07. 1 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.67D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 103 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18063 -10.18063 -10.18062 -10.18062 -10.16426 Alpha occ. eigenvalues -- -10.16426 -0.80949 -0.75412 -0.69867 -0.63357 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47460 -0.45425 -0.43562 Alpha occ. eigenvalues -- -0.40535 -0.37428 -0.36279 -0.35924 -0.35144 Alpha occ. eigenvalues -- -0.33795 -0.25146 -0.19860 Alpha virt. eigenvalues -- 0.00315 0.05046 0.11105 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14415 0.15285 0.15849 0.19325 0.19534 Alpha virt. eigenvalues -- 0.20366 0.20558 0.22949 0.31508 0.32009 Alpha virt. eigenvalues -- 0.36209 0.36531 0.50414 0.50714 0.51346 Alpha virt. eigenvalues -- 0.52551 0.57458 0.57528 0.60769 0.63210 Alpha virt. eigenvalues -- 0.63414 0.65708 0.67289 0.73336 0.75332 Alpha virt. eigenvalues -- 0.80035 0.81748 0.82563 0.85338 0.87108 Alpha virt. eigenvalues -- 0.87622 0.88491 0.91303 0.95034 0.95384 Alpha virt. eigenvalues -- 0.96037 0.97171 0.99107 1.07666 1.17183 Alpha virt. eigenvalues -- 1.18933 1.22747 1.23601 1.38011 1.39787 Alpha virt. eigenvalues -- 1.41916 1.54299 1.56253 1.56321 1.73333 Alpha virt. eigenvalues -- 1.74442 1.74772 1.79718 1.81816 1.90159 Alpha virt. eigenvalues -- 1.99382 2.02596 2.04836 2.07418 2.08758 Alpha virt. eigenvalues -- 2.10258 2.24505 2.27068 2.27312 2.27774 Alpha virt. eigenvalues -- 2.30203 2.31005 2.33054 2.50890 2.54261 Alpha virt. eigenvalues -- 2.60312 2.60517 2.77900 2.81352 2.86798 Alpha virt. eigenvalues -- 2.89754 4.17406 4.27038 4.28247 4.41861 Alpha virt. eigenvalues -- 4.42271 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088398 0.362198 0.377053 0.566660 -0.046240 -0.054904 2 H 0.362198 0.574611 -0.042432 -0.028270 0.005825 -0.007553 3 H 0.377053 -0.042432 0.571781 -0.033462 -0.009276 0.005998 4 C 0.566660 -0.028270 -0.033462 4.786221 0.566660 0.379944 5 C -0.046240 0.005825 -0.009276 0.566660 5.088398 -0.054904 6 H -0.054904 -0.007553 0.005998 0.379944 -0.054904 0.617835 7 H -0.009276 -0.000096 0.005326 -0.033462 0.377053 0.005998 8 H 0.005825 -0.000231 -0.000096 -0.028270 0.362198 -0.007553 9 C 0.137385 -0.008713 -0.020635 -0.038341 -0.023406 -0.001125 10 H -0.008713 -0.000774 -0.002027 0.001938 0.000595 -0.000045 11 H -0.020635 -0.002027 0.002260 -0.006981 -0.000206 0.001552 12 C -0.038341 0.001938 -0.006981 -0.052440 -0.038341 -0.000374 13 C -0.023406 0.000595 -0.000206 -0.038341 0.137385 -0.001125 14 H -0.001125 -0.000045 0.001552 -0.000374 -0.001125 0.000027 15 H -0.000206 -0.000044 0.000080 -0.006981 -0.020635 0.001552 16 H 0.000595 -0.000002 -0.000044 0.001938 -0.008713 -0.000045 7 8 9 10 11 12 1 C -0.009276 0.005825 0.137385 -0.008713 -0.020635 -0.038341 2 H -0.000096 -0.000231 -0.008713 -0.000774 -0.002027 0.001938 3 H 0.005326 -0.000096 -0.020635 -0.002027 0.002260 -0.006981 4 C -0.033462 -0.028270 -0.038341 0.001938 -0.006981 -0.052440 5 C 0.377053 0.362198 -0.023406 0.000595 -0.000206 -0.038341 6 H 0.005998 -0.007553 -0.001125 -0.000045 0.001552 -0.000374 7 H 0.571781 -0.042432 -0.000206 -0.000044 0.000080 -0.006981 8 H -0.042432 0.574611 0.000595 -0.000002 -0.000044 0.001938 9 C -0.000206 0.000595 5.088398 0.362198 0.377053 0.566660 10 H -0.000044 -0.000002 0.362198 0.574611 -0.042432 -0.028270 11 H 0.000080 -0.000044 0.377053 -0.042432 0.571781 -0.033462 12 C -0.006981 0.001938 0.566660 -0.028270 -0.033462 4.786221 13 C -0.020635 -0.008713 -0.046240 0.005825 -0.009276 0.566660 14 H 0.001552 -0.000045 -0.054904 -0.007553 0.005998 0.379944 15 H 0.002260 -0.002027 -0.009276 -0.000096 0.005326 -0.033462 16 H -0.002027 -0.000774 0.005825 -0.000231 -0.000096 -0.028270 13 14 15 16 1 C -0.023406 -0.001125 -0.000206 0.000595 2 H 0.000595 -0.000045 -0.000044 -0.000002 3 H -0.000206 0.001552 0.000080 -0.000044 4 C -0.038341 -0.000374 -0.006981 0.001938 5 C 0.137385 -0.001125 -0.020635 -0.008713 6 H -0.001125 0.000027 0.001552 -0.000045 7 H -0.020635 0.001552 0.002260 -0.002027 8 H -0.008713 -0.000045 -0.002027 -0.000774 9 C -0.046240 -0.054904 -0.009276 0.005825 10 H 0.005825 -0.007553 -0.000096 -0.000231 11 H -0.009276 0.005998 0.005326 -0.000096 12 C 0.566660 0.379944 -0.033462 -0.028270 13 C 5.088398 -0.054904 0.377053 0.362198 14 H -0.054904 0.617835 0.005998 -0.007553 15 H 0.377053 0.005998 0.571781 -0.042432 16 H 0.362198 -0.007553 -0.042432 0.574611 Mulliken charges: 1 1 C -0.335269 2 H 0.145019 3 H 0.151110 4 C -0.036442 5 C -0.335269 6 H 0.114722 7 H 0.151110 8 H 0.145019 9 C -0.335269 10 H 0.145019 11 H 0.151110 12 C -0.036442 13 C -0.335269 14 H 0.114722 15 H 0.151110 16 H 0.145019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039140 4 C 0.078280 5 C -0.039140 9 C -0.039140 12 C 0.078280 13 C -0.039140 APT charges: 1 1 C -0.870153 2 H 0.496849 3 H 0.367196 4 C -0.409422 5 C -0.870153 6 H 0.421639 7 H 0.367196 8 H 0.496849 9 C -0.870153 10 H 0.496849 11 H 0.367196 12 C -0.409422 13 C -0.870153 14 H 0.421639 15 H 0.367196 16 H 0.496849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006108 4 C 0.012217 5 C -0.006108 9 C -0.006108 12 C 0.012217 13 C -0.006108 Electronic spatial extent (au): = 567.5362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6903 YY= -42.6479 ZZ= -35.4646 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2440 YY= -4.7136 ZZ= 2.4697 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.4314 YYYY= -373.9032 ZZZZ= -312.3834 XXXY= -29.2316 XXXZ= 0.0000 YYYX= -32.9355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.5143 XXZZ= -70.1090 YYZZ= -109.9543 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.2034 N-N= 2.317686926064D+02 E-N=-1.005933156831D+03 KE= 2.325132446527D+02 Symmetry AG KE= 7.508334033776D+01 Symmetry BG KE= 3.963740617922D+01 Symmetry AU KE= 4.169268958018D+01 Symmetry BU KE= 7.609980855557D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.257 21.529 115.268 0.000 0.000 120.946 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 0.002581989 -0.006582365 0.002025246 2 1 0.003599150 0.002947959 0.008029206 3 1 -0.009128495 0.001699911 0.001096029 4 6 -0.001603791 0.009683412 0.000000000 5 6 0.002581989 -0.006582365 -0.002025246 6 1 0.010145398 -0.000011255 0.000000000 7 1 -0.009128495 0.001699911 -0.001096029 8 1 0.003599150 0.002947959 -0.008029206 9 6 -0.002581989 0.006582365 0.002025246 10 1 -0.003599150 -0.002947959 0.008029206 11 1 0.009128495 -0.001699911 0.001096029 12 6 0.001603791 -0.009683412 0.000000000 13 6 -0.002581989 0.006582365 -0.002025246 14 1 -0.010145398 0.000011255 0.000000000 15 1 0.009128495 -0.001699911 -0.001096029 16 1 -0.003599150 -0.002947959 -0.008029206 ------------------------------------------------------------------- Cartesian Forces: Max 0.010145398 RMS 0.005222257 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012601591 RMS 0.004215313 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 --- -0.03903 0.00496 0.00811 0.00986 0.01198 Eigenvalues --- 0.01533 0.02504 0.02650 0.03850 0.03974 Eigenvalues --- 0.04175 0.04306 0.05349 0.05423 0.05506 Eigenvalues --- 0.05605 0.05684 0.05857 0.06168 0.06864 Eigenvalues --- 0.06991 0.07277 0.08338 0.10897 0.11927 Eigenvalues --- 0.13778 0.14595 0.15202 0.37529 0.37936 Eigenvalues --- 0.38056 0.38160 0.38187 0.38300 0.38308 Eigenvalues --- 0.38593 0.38669 0.38732 0.38933 0.45555 Eigenvalues --- 0.49273 0.51989 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D1 D39 1 0.56559 -0.56559 0.11312 0.11312 0.11312 D17 D42 D20 D34 D2 1 0.11312 0.11023 0.11023 0.11023 0.11023 RFO step: Lambda0=0.000000000D+00 Lambda=-4.47357360D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01632134 RMS(Int)= 0.00044513 Iteration 2 RMS(Cart)= 0.00032429 RMS(Int)= 0.00026732 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00026732 ClnCor: largest displacement from symmetrization is 5.86D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00915 0.00000 0.02419 0.02419 2.05752 R2 2.03002 0.00932 0.00000 0.02480 0.02480 2.05482 R3 2.62530 0.01260 0.00000 0.02819 0.02819 2.65349 R4 3.81778 0.00290 0.00000 -0.04193 -0.04193 3.77585 R5 2.62530 0.01260 0.00000 0.02819 0.02819 2.65349 R6 2.03304 0.01007 0.00000 0.02602 0.02602 2.05906 R7 2.03002 0.00932 0.00000 0.02480 0.02480 2.05482 R8 2.03333 0.00915 0.00000 0.02419 0.02419 2.05752 R9 3.81778 0.00290 0.00000 -0.04193 -0.04193 3.77585 R10 2.03333 0.00915 0.00000 0.02419 0.02419 2.05752 R11 2.03002 0.00932 0.00000 0.02480 0.02480 2.05482 R12 2.62530 0.01260 0.00000 0.02819 0.02819 2.65349 R13 2.62530 0.01260 0.00000 0.02819 0.02819 2.65349 R14 2.03304 0.01007 0.00000 0.02602 0.02602 2.05906 R15 2.03002 0.00932 0.00000 0.02480 0.02480 2.05482 R16 2.03333 0.00915 0.00000 0.02419 0.02419 2.05752 A1 1.98651 -0.00044 0.00000 -0.01505 -0.01557 1.97094 A2 2.07713 0.00004 0.00000 -0.00671 -0.00740 2.06973 A3 1.75515 0.00088 0.00000 0.02436 0.02434 1.77949 A4 2.07466 -0.00029 0.00000 -0.01019 -0.01069 2.06396 A5 1.68335 -0.00025 0.00000 0.01132 0.01144 1.69479 A6 1.77762 0.00058 0.00000 0.02081 0.02080 1.79842 A7 2.10295 0.00015 0.00000 -0.00444 -0.00506 2.09789 A8 2.06292 -0.00024 0.00000 -0.00615 -0.00652 2.05640 A9 2.06292 -0.00024 0.00000 -0.00615 -0.00652 2.05640 A10 2.07466 -0.00029 0.00000 -0.01019 -0.01069 2.06396 A11 2.07713 0.00004 0.00000 -0.00671 -0.00740 2.06973 A12 1.77762 0.00058 0.00000 0.02081 0.02080 1.79842 A13 1.98651 -0.00044 0.00000 -0.01505 -0.01557 1.97094 A14 1.68335 -0.00025 0.00000 0.01132 0.01144 1.69479 A15 1.75515 0.00088 0.00000 0.02436 0.02434 1.77949 A16 1.75515 0.00088 0.00000 0.02436 0.02434 1.77949 A17 1.68335 -0.00025 0.00000 0.01132 0.01144 1.69479 A18 1.77762 0.00058 0.00000 0.02081 0.02080 1.79842 A19 1.98651 -0.00044 0.00000 -0.01505 -0.01557 1.97094 A20 2.07713 0.00004 0.00000 -0.00671 -0.00740 2.06973 A21 2.07466 -0.00029 0.00000 -0.01019 -0.01069 2.06396 A22 2.10295 0.00015 0.00000 -0.00444 -0.00506 2.09789 A23 2.06292 -0.00024 0.00000 -0.00615 -0.00652 2.05640 A24 2.06292 -0.00024 0.00000 -0.00615 -0.00652 2.05640 A25 1.77762 0.00058 0.00000 0.02081 0.02080 1.79842 A26 1.68335 -0.00025 0.00000 0.01132 0.01144 1.69479 A27 1.75515 0.00088 0.00000 0.02436 0.02434 1.77949 A28 2.07466 -0.00029 0.00000 -0.01019 -0.01069 2.06396 A29 2.07713 0.00004 0.00000 -0.00671 -0.00740 2.06973 A30 1.98651 -0.00044 0.00000 -0.01505 -0.01557 1.97094 D1 3.10263 0.00026 0.00000 0.00179 0.00165 3.10429 D2 0.31555 0.00130 0.00000 0.05565 0.05545 0.37100 D3 -0.62514 -0.00116 0.00000 -0.06167 -0.06143 -0.68658 D4 2.87096 -0.00011 0.00000 -0.00781 -0.00764 2.86332 D5 1.19496 -0.00120 0.00000 -0.03881 -0.03878 1.15619 D6 -1.59212 -0.00016 0.00000 0.01505 0.01502 -1.57710 D7 1.03338 -0.00051 0.00000 -0.00652 -0.00673 1.02665 D8 -0.98690 -0.00017 0.00000 0.00092 0.00084 -0.98606 D9 -3.10476 0.00006 0.00000 0.00269 0.00271 -3.10205 D10 -0.98690 -0.00017 0.00000 0.00092 0.00084 -0.98606 D11 -3.00717 0.00016 0.00000 0.00836 0.00841 -2.99876 D12 1.15815 0.00040 0.00000 0.01013 0.01028 1.16843 D13 -3.10476 0.00006 0.00000 0.00269 0.00271 -3.10205 D14 1.15815 0.00040 0.00000 0.01013 0.01028 1.16843 D15 -0.95971 0.00064 0.00000 0.01190 0.01216 -0.94756 D16 0.62514 0.00116 0.00000 0.06167 0.06143 0.68658 D17 -3.10263 -0.00026 0.00000 -0.00179 -0.00165 -3.10429 D18 -1.19496 0.00120 0.00000 0.03881 0.03878 -1.15619 D19 -2.87096 0.00011 0.00000 0.00781 0.00764 -2.86332 D20 -0.31555 -0.00130 0.00000 -0.05565 -0.05545 -0.37100 D21 1.59212 0.00016 0.00000 -0.01505 -0.01502 1.57710 D22 0.95971 -0.00064 0.00000 -0.01190 -0.01216 0.94756 D23 -1.15815 -0.00040 0.00000 -0.01013 -0.01028 -1.16843 D24 3.10476 -0.00006 0.00000 -0.00269 -0.00271 3.10205 D25 -1.15815 -0.00040 0.00000 -0.01013 -0.01028 -1.16843 D26 3.00717 -0.00016 0.00000 -0.00836 -0.00841 2.99876 D27 0.98690 0.00017 0.00000 -0.00092 -0.00084 0.98606 D28 3.10476 -0.00006 0.00000 -0.00269 -0.00271 3.10205 D29 0.98690 0.00017 0.00000 -0.00092 -0.00084 0.98606 D30 -1.03338 0.00051 0.00000 0.00652 0.00673 -1.02665 D31 1.19496 -0.00120 0.00000 -0.03881 -0.03878 1.15619 D32 -1.59212 -0.00016 0.00000 0.01505 0.01502 -1.57710 D33 3.10263 0.00026 0.00000 0.00179 0.00165 3.10429 D34 0.31555 0.00130 0.00000 0.05565 0.05545 0.37100 D35 -0.62514 -0.00116 0.00000 -0.06167 -0.06143 -0.68658 D36 2.87096 -0.00011 0.00000 -0.00781 -0.00764 2.86332 D37 -1.19496 0.00120 0.00000 0.03881 0.03878 -1.15619 D38 0.62514 0.00116 0.00000 0.06167 0.06143 0.68658 D39 -3.10263 -0.00026 0.00000 -0.00179 -0.00165 -3.10429 D40 1.59212 0.00016 0.00000 -0.01505 -0.01502 1.57710 D41 -2.87096 0.00011 0.00000 0.00781 0.00764 -2.86332 D42 -0.31555 -0.00130 0.00000 -0.05565 -0.05545 -0.37100 Item Value Threshold Converged? Maximum Force 0.012602 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.036645 0.001800 NO RMS Displacement 0.016189 0.001200 NO Predicted change in Energy=-2.359518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003868 0.999040 1.217268 2 1 0 0.527815 1.222588 2.145154 3 1 0 -1.071869 1.137691 1.294262 4 6 0 0.629217 1.313490 0.000000 5 6 0 0.003868 0.999040 -1.217268 6 1 0 1.712580 1.429980 0.000000 7 1 0 -1.071869 1.137691 -1.294262 8 1 0 0.527815 1.222588 -2.145154 9 6 0 -0.003868 -0.999040 1.217268 10 1 0 -0.527815 -1.222588 2.145154 11 1 0 1.071869 -1.137691 1.294262 12 6 0 -0.629217 -1.313490 0.000000 13 6 0 -0.003868 -0.999040 -1.217268 14 1 0 -1.712580 -1.429980 0.000000 15 1 0 1.071869 -1.137691 -1.294262 16 1 0 -0.527815 -1.222588 -2.145154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088792 0.000000 3 H 1.087364 1.813895 0.000000 4 C 1.404166 2.149472 2.144694 0.000000 5 C 2.434536 3.410334 2.735729 1.404166 0.000000 6 H 2.141763 2.459342 3.084429 1.089608 2.141763 7 H 2.735729 3.794177 2.588524 2.144694 1.087364 8 H 3.410334 4.290308 3.794177 2.149472 1.088792 9 C 1.998095 2.465622 2.390015 2.688927 3.149500 10 H 2.465622 2.663315 2.567280 3.517400 4.064997 11 H 2.390015 2.567280 3.126175 2.807016 3.466126 12 C 2.688927 3.517400 2.807016 2.912847 2.688927 13 C 3.149500 4.064997 3.466126 2.688927 1.998095 14 H 3.213732 4.081320 2.945939 3.607026 3.213732 15 H 3.466126 4.206720 4.058747 2.807016 2.390015 16 H 4.064997 5.049751 4.206720 3.517400 2.465622 6 7 8 9 10 6 H 0.000000 7 H 3.084429 0.000000 8 H 2.459342 1.813895 0.000000 9 C 3.213732 3.466126 4.064997 0.000000 10 H 4.081320 4.206720 5.049751 1.088792 0.000000 11 H 2.945939 4.058747 4.206720 1.087364 1.813895 12 C 3.607026 2.807016 3.517400 1.404166 2.149472 13 C 3.213732 2.390015 2.465622 2.434536 3.410334 14 H 4.462185 2.945939 4.081320 2.141763 2.459342 15 H 2.945939 3.126175 2.567280 2.735729 3.794177 16 H 4.081320 2.567280 2.663315 3.410334 4.290308 11 12 13 14 15 11 H 0.000000 12 C 2.144694 0.000000 13 C 2.735729 1.404166 0.000000 14 H 3.084429 1.089608 2.141763 0.000000 15 H 2.588524 2.144694 1.087364 3.084429 0.000000 16 H 3.794177 2.149472 1.088792 2.459342 1.813895 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.999047 1.217268 2 1 0 0.523078 1.224623 2.145154 3 1 0 -1.076265 1.133533 1.294262 4 6 0 0.624127 1.315916 0.000000 5 6 0 0.000000 0.999047 -1.217268 6 1 0 1.707031 1.436600 0.000000 7 1 0 -1.076265 1.133533 -1.294262 8 1 0 0.523078 1.224623 -2.145154 9 6 0 0.000000 -0.999047 1.217268 10 1 0 -0.523078 -1.224623 2.145154 11 1 0 1.076265 -1.133533 1.294262 12 6 0 -0.624127 -1.315916 0.000000 13 6 0 0.000000 -0.999047 -1.217268 14 1 0 -1.707031 -1.436600 0.000000 15 1 0 1.076265 -1.133533 -1.294262 16 1 0 -0.523078 -1.224623 -2.145154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5182718 4.0157794 2.4432089 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1798593624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.08D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "C:\G09W\Scratch\thursday\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002036 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556851677 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387791 -0.001440896 0.000205263 2 1 0.000105230 0.000257124 0.000416291 3 1 -0.000448420 0.000259088 0.000153975 4 6 -0.000412176 0.001583886 0.000000000 5 6 0.000387791 -0.001440896 -0.000205263 6 1 0.000558415 -0.000274960 0.000000000 7 1 -0.000448420 0.000259088 -0.000153975 8 1 0.000105230 0.000257124 -0.000416291 9 6 -0.000387791 0.001440896 0.000205263 10 1 -0.000105230 -0.000257124 0.000416291 11 1 0.000448420 -0.000259088 0.000153975 12 6 0.000412176 -0.001583886 0.000000000 13 6 -0.000387791 0.001440896 -0.000205263 14 1 -0.000558415 0.000274960 0.000000000 15 1 0.000448420 -0.000259088 -0.000153975 16 1 -0.000105230 -0.000257124 -0.000416291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583886 RMS 0.000601671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850666 RMS 0.000267381 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 --- -0.03902 0.00496 0.00860 0.01024 0.01198 Eigenvalues --- 0.01537 0.02504 0.02650 0.03848 0.03973 Eigenvalues --- 0.04173 0.04311 0.05348 0.05429 0.05504 Eigenvalues --- 0.05602 0.05682 0.05855 0.06168 0.06860 Eigenvalues --- 0.06989 0.07274 0.08363 0.10889 0.11908 Eigenvalues --- 0.13765 0.14595 0.15192 0.37526 0.37936 Eigenvalues --- 0.37970 0.38160 0.38187 0.38291 0.38308 Eigenvalues --- 0.38515 0.38593 0.38669 0.38932 0.45552 Eigenvalues --- 0.49272 0.51548 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D1 D39 1 -0.56719 0.56719 -0.11116 -0.11116 -0.11116 D17 D42 D20 D34 D2 1 -0.11116 -0.10798 -0.10798 -0.10798 -0.10798 RFO step: Lambda0=0.000000000D+00 Lambda=-1.34109430D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00587130 RMS(Int)= 0.00007218 Iteration 2 RMS(Cart)= 0.00005217 RMS(Int)= 0.00005157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005157 ClnCor: largest displacement from symmetrization is 2.03D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R2 2.05482 0.00049 0.00000 0.00222 0.00222 2.05704 R3 2.65349 0.00085 0.00000 0.00514 0.00514 2.65863 R4 3.77585 -0.00027 0.00000 -0.04671 -0.04671 3.72914 R5 2.65349 0.00085 0.00000 0.00514 0.00514 2.65863 R6 2.05906 0.00052 0.00000 0.00180 0.00180 2.06086 R7 2.05482 0.00049 0.00000 0.00222 0.00222 2.05704 R8 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R9 3.77585 -0.00027 0.00000 -0.04671 -0.04671 3.72914 R10 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R11 2.05482 0.00049 0.00000 0.00222 0.00222 2.05704 R12 2.65349 0.00085 0.00000 0.00514 0.00514 2.65863 R13 2.65349 0.00085 0.00000 0.00514 0.00514 2.65863 R14 2.05906 0.00052 0.00000 0.00180 0.00180 2.06086 R15 2.05482 0.00049 0.00000 0.00222 0.00222 2.05704 R16 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 A1 1.97094 -0.00009 0.00000 -0.00642 -0.00652 1.96442 A2 2.06973 0.00002 0.00000 -0.00457 -0.00466 2.06507 A3 1.77949 0.00009 0.00000 0.00649 0.00649 1.78598 A4 2.06396 -0.00007 0.00000 -0.00419 -0.00432 2.05964 A5 1.69479 0.00005 0.00000 0.00913 0.00914 1.70394 A6 1.79842 0.00009 0.00000 0.00887 0.00890 1.80732 A7 2.09789 0.00003 0.00000 -0.00412 -0.00426 2.09363 A8 2.05640 -0.00006 0.00000 -0.00236 -0.00244 2.05396 A9 2.05640 -0.00006 0.00000 -0.00236 -0.00244 2.05396 A10 2.06396 -0.00007 0.00000 -0.00419 -0.00432 2.05964 A11 2.06973 0.00002 0.00000 -0.00457 -0.00466 2.06507 A12 1.79842 0.00009 0.00000 0.00887 0.00890 1.80732 A13 1.97094 -0.00009 0.00000 -0.00642 -0.00652 1.96442 A14 1.69479 0.00005 0.00000 0.00913 0.00914 1.70394 A15 1.77949 0.00009 0.00000 0.00649 0.00649 1.78598 A16 1.77949 0.00009 0.00000 0.00649 0.00649 1.78598 A17 1.69479 0.00005 0.00000 0.00913 0.00914 1.70394 A18 1.79842 0.00009 0.00000 0.00887 0.00890 1.80732 A19 1.97094 -0.00009 0.00000 -0.00642 -0.00652 1.96442 A20 2.06973 0.00002 0.00000 -0.00457 -0.00466 2.06507 A21 2.06396 -0.00007 0.00000 -0.00419 -0.00432 2.05964 A22 2.09789 0.00003 0.00000 -0.00412 -0.00426 2.09363 A23 2.05640 -0.00006 0.00000 -0.00236 -0.00244 2.05396 A24 2.05640 -0.00006 0.00000 -0.00236 -0.00244 2.05396 A25 1.79842 0.00009 0.00000 0.00887 0.00890 1.80732 A26 1.69479 0.00005 0.00000 0.00913 0.00914 1.70394 A27 1.77949 0.00009 0.00000 0.00649 0.00649 1.78598 A28 2.06396 -0.00007 0.00000 -0.00419 -0.00432 2.05964 A29 2.06973 0.00002 0.00000 -0.00457 -0.00466 2.06507 A30 1.97094 -0.00009 0.00000 -0.00642 -0.00652 1.96442 D1 3.10429 -0.00001 0.00000 -0.00379 -0.00381 3.10047 D2 0.37100 0.00024 0.00000 0.02047 0.02043 0.39142 D3 -0.68658 -0.00027 0.00000 -0.03052 -0.03047 -0.71705 D4 2.86332 -0.00002 0.00000 -0.00626 -0.00623 2.85709 D5 1.15619 -0.00019 0.00000 -0.01567 -0.01565 1.14054 D6 -1.57710 0.00007 0.00000 0.00859 0.00859 -1.56851 D7 1.02665 -0.00006 0.00000 0.00086 0.00084 1.02749 D8 -0.98606 -0.00001 0.00000 0.00337 0.00338 -0.98268 D9 -3.10205 0.00003 0.00000 0.00213 0.00213 -3.09992 D10 -0.98606 -0.00001 0.00000 0.00337 0.00338 -0.98268 D11 -2.99876 0.00005 0.00000 0.00588 0.00591 -2.99285 D12 1.16843 0.00008 0.00000 0.00464 0.00466 1.17310 D13 -3.10205 0.00003 0.00000 0.00213 0.00213 -3.09992 D14 1.16843 0.00008 0.00000 0.00464 0.00466 1.17310 D15 -0.94756 0.00012 0.00000 0.00340 0.00342 -0.94414 D16 0.68658 0.00027 0.00000 0.03052 0.03047 0.71705 D17 -3.10429 0.00001 0.00000 0.00379 0.00381 -3.10047 D18 -1.15619 0.00019 0.00000 0.01567 0.01565 -1.14054 D19 -2.86332 0.00002 0.00000 0.00626 0.00623 -2.85709 D20 -0.37100 -0.00024 0.00000 -0.02047 -0.02043 -0.39142 D21 1.57710 -0.00007 0.00000 -0.00859 -0.00859 1.56851 D22 0.94756 -0.00012 0.00000 -0.00340 -0.00342 0.94414 D23 -1.16843 -0.00008 0.00000 -0.00464 -0.00466 -1.17310 D24 3.10205 -0.00003 0.00000 -0.00213 -0.00213 3.09992 D25 -1.16843 -0.00008 0.00000 -0.00464 -0.00466 -1.17310 D26 2.99876 -0.00005 0.00000 -0.00588 -0.00591 2.99285 D27 0.98606 0.00001 0.00000 -0.00337 -0.00338 0.98268 D28 3.10205 -0.00003 0.00000 -0.00213 -0.00213 3.09992 D29 0.98606 0.00001 0.00000 -0.00337 -0.00338 0.98268 D30 -1.02665 0.00006 0.00000 -0.00086 -0.00084 -1.02749 D31 1.15619 -0.00019 0.00000 -0.01567 -0.01565 1.14054 D32 -1.57710 0.00007 0.00000 0.00859 0.00859 -1.56851 D33 3.10429 -0.00001 0.00000 -0.00379 -0.00381 3.10047 D34 0.37100 0.00024 0.00000 0.02047 0.02043 0.39142 D35 -0.68658 -0.00027 0.00000 -0.03052 -0.03047 -0.71705 D36 2.86332 -0.00002 0.00000 -0.00626 -0.00623 2.85709 D37 -1.15619 0.00019 0.00000 0.01567 0.01565 -1.14054 D38 0.68658 0.00027 0.00000 0.03052 0.03047 0.71705 D39 -3.10429 0.00001 0.00000 0.00379 0.00381 -3.10047 D40 1.57710 -0.00007 0.00000 -0.00859 -0.00859 1.56851 D41 -2.86332 0.00002 0.00000 0.00626 0.00623 -2.85709 D42 -0.37100 -0.00024 0.00000 -0.02047 -0.02043 -0.39142 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.023355 0.001800 NO RMS Displacement 0.005864 0.001200 NO Predicted change in Energy=-6.792728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003614 0.986681 1.218129 2 1 0 0.527723 1.217481 2.145424 3 1 0 -1.071770 1.135121 1.298297 4 6 0 0.626761 1.314063 0.000000 5 6 0 0.003614 0.986681 -1.218129 6 1 0 1.711493 1.426669 0.000000 7 1 0 -1.071770 1.135121 -1.298297 8 1 0 0.527723 1.217481 -2.145424 9 6 0 -0.003614 -0.986681 1.218129 10 1 0 -0.527723 -1.217481 2.145424 11 1 0 1.071770 -1.135121 1.298297 12 6 0 -0.626761 -1.314063 0.000000 13 6 0 -0.003614 -0.986681 -1.218129 14 1 0 -1.711493 -1.426669 0.000000 15 1 0 1.071770 -1.135121 -1.298297 16 1 0 -0.527723 -1.217481 -2.145424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089879 0.000000 3 H 1.088536 1.811845 0.000000 4 C 1.406887 2.149880 2.145368 0.000000 5 C 2.436258 3.411957 2.740599 1.406887 0.000000 6 H 2.143427 2.459252 3.084984 1.090561 2.143427 7 H 2.740599 3.797944 2.596594 2.145368 1.088536 8 H 3.411957 4.290849 3.797944 2.149880 1.089879 9 C 1.973375 2.449597 2.376852 2.678551 3.135213 10 H 2.449597 2.653866 2.558974 3.513459 4.056370 11 H 2.376852 2.558974 3.122300 2.807510 3.460549 12 C 2.678551 3.513459 2.807510 2.911763 2.678551 13 C 3.135213 4.056370 3.460549 2.678551 1.973375 14 H 3.201514 4.075349 2.942379 3.602645 3.201514 15 H 3.460549 4.205941 4.060918 2.807510 2.376852 16 H 4.056370 5.045234 4.205941 3.513459 2.449597 6 7 8 9 10 6 H 0.000000 7 H 3.084984 0.000000 8 H 2.459252 1.811845 0.000000 9 C 3.201514 3.460549 4.056370 0.000000 10 H 4.075349 4.205941 5.045234 1.089879 0.000000 11 H 2.942379 4.060918 4.205941 1.088536 1.811845 12 C 3.602645 2.807510 3.513459 1.406887 2.149880 13 C 3.201514 2.376852 2.449597 2.436258 3.411957 14 H 4.456274 2.942379 4.075349 2.143427 2.459252 15 H 2.942379 3.122300 2.558974 2.740599 3.797944 16 H 4.075349 2.558974 2.653866 3.411957 4.290849 11 12 13 14 15 11 H 0.000000 12 C 2.145368 0.000000 13 C 2.740599 1.406887 0.000000 14 H 3.084984 1.090561 2.143427 0.000000 15 H 2.596594 2.145368 1.088536 3.084984 0.000000 16 H 3.797944 2.149880 1.089879 2.459252 1.811845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.986687 1.218129 2 1 0 0.523260 1.219406 2.145424 3 1 0 -1.075920 1.131188 1.298297 4 6 0 0.621944 1.316350 0.000000 5 6 0 0.000000 0.986687 -1.218129 6 1 0 1.706256 1.432929 0.000000 7 1 0 -1.075920 1.131188 -1.298297 8 1 0 0.523260 1.219406 -2.145424 9 6 0 0.000000 -0.986687 1.218129 10 1 0 -0.523260 -1.219406 2.145424 11 1 0 1.075920 -1.131188 1.298297 12 6 0 -0.621944 -1.316350 0.000000 13 6 0 0.000000 -0.986687 -1.218129 14 1 0 -1.706256 -1.432929 0.000000 15 1 0 1.075920 -1.131188 -1.298297 16 1 0 -0.523260 -1.219406 -2.145424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166138 4.0582670 2.4558364 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5251102889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "C:\G09W\Scratch\thursday\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000159 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556929636 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031170 -0.000209580 0.000174512 2 1 -0.000029065 -0.000000307 -0.000022974 3 1 0.000030339 0.000024109 0.000027308 4 6 0.000090586 0.000180169 0.000000000 5 6 -0.000031170 -0.000209580 -0.000174512 6 1 -0.000047119 -0.000051515 0.000000000 7 1 0.000030339 0.000024109 -0.000027308 8 1 -0.000029065 -0.000000307 0.000022974 9 6 0.000031170 0.000209580 0.000174512 10 1 0.000029065 0.000000307 -0.000022974 11 1 -0.000030339 -0.000024109 0.000027308 12 6 -0.000090586 -0.000180169 0.000000000 13 6 0.000031170 0.000209580 -0.000174512 14 1 0.000047119 0.000051515 0.000000000 15 1 -0.000030339 -0.000024109 -0.000027308 16 1 0.000029065 0.000000307 0.000022974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209580 RMS 0.000092078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179116 RMS 0.000046451 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03901 0.00496 0.00745 0.00989 0.01197 Eigenvalues --- 0.01535 0.02503 0.02649 0.03847 0.03971 Eigenvalues --- 0.04170 0.04309 0.05347 0.05430 0.05501 Eigenvalues --- 0.05599 0.05679 0.05854 0.06169 0.06856 Eigenvalues --- 0.06986 0.07272 0.08364 0.10880 0.11886 Eigenvalues --- 0.13751 0.14585 0.15180 0.37523 0.37935 Eigenvalues --- 0.37971 0.38160 0.38187 0.38291 0.38308 Eigenvalues --- 0.38520 0.38593 0.38669 0.38932 0.45549 Eigenvalues --- 0.49271 0.51416 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D1 D39 1 -0.56756 0.56756 -0.11045 -0.11045 -0.11045 D17 D42 D20 D34 D2 1 -0.11045 -0.10712 -0.10712 -0.10712 -0.10712 RFO step: Lambda0=0.000000000D+00 Lambda=-5.09013674D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156257 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R2 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R3 2.65863 0.00018 0.00000 0.00118 0.00118 2.65981 R4 3.72914 -0.00012 0.00000 -0.01120 -0.01120 3.71794 R5 2.65863 0.00018 0.00000 0.00118 0.00118 2.65981 R6 2.06086 -0.00005 0.00000 -0.00009 -0.00009 2.06077 R7 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R8 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R9 3.72914 -0.00012 0.00000 -0.01120 -0.01120 3.71794 R10 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R11 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R12 2.65863 0.00018 0.00000 0.00118 0.00118 2.65981 R13 2.65863 0.00018 0.00000 0.00118 0.00118 2.65981 R14 2.06086 -0.00005 0.00000 -0.00009 -0.00009 2.06077 R15 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R16 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 A1 1.96442 -0.00002 0.00000 -0.00135 -0.00136 1.96306 A2 2.06507 0.00002 0.00000 -0.00111 -0.00111 2.06397 A3 1.78598 0.00000 0.00000 0.00114 0.00114 1.78712 A4 2.05964 -0.00001 0.00000 -0.00073 -0.00073 2.05891 A5 1.70394 0.00002 0.00000 0.00215 0.00215 1.70608 A6 1.80732 -0.00001 0.00000 0.00169 0.00169 1.80900 A7 2.09363 0.00003 0.00000 -0.00070 -0.00071 2.09292 A8 2.05396 -0.00002 0.00000 -0.00056 -0.00056 2.05341 A9 2.05396 -0.00002 0.00000 -0.00056 -0.00056 2.05341 A10 2.05964 -0.00001 0.00000 -0.00073 -0.00073 2.05891 A11 2.06507 0.00002 0.00000 -0.00111 -0.00111 2.06397 A12 1.80732 -0.00001 0.00000 0.00169 0.00169 1.80900 A13 1.96442 -0.00002 0.00000 -0.00135 -0.00136 1.96306 A14 1.70394 0.00002 0.00000 0.00215 0.00215 1.70608 A15 1.78598 0.00000 0.00000 0.00114 0.00114 1.78712 A16 1.78598 0.00000 0.00000 0.00114 0.00114 1.78712 A17 1.70394 0.00002 0.00000 0.00215 0.00215 1.70608 A18 1.80732 -0.00001 0.00000 0.00169 0.00169 1.80900 A19 1.96442 -0.00002 0.00000 -0.00135 -0.00136 1.96306 A20 2.06507 0.00002 0.00000 -0.00111 -0.00111 2.06397 A21 2.05964 -0.00001 0.00000 -0.00073 -0.00073 2.05891 A22 2.09363 0.00003 0.00000 -0.00070 -0.00071 2.09292 A23 2.05396 -0.00002 0.00000 -0.00056 -0.00056 2.05341 A24 2.05396 -0.00002 0.00000 -0.00056 -0.00056 2.05341 A25 1.80732 -0.00001 0.00000 0.00169 0.00169 1.80900 A26 1.70394 0.00002 0.00000 0.00215 0.00215 1.70608 A27 1.78598 0.00000 0.00000 0.00114 0.00114 1.78712 A28 2.05964 -0.00001 0.00000 -0.00073 -0.00073 2.05891 A29 2.06507 0.00002 0.00000 -0.00111 -0.00111 2.06397 A30 1.96442 -0.00002 0.00000 -0.00135 -0.00136 1.96306 D1 3.10047 0.00000 0.00000 -0.00101 -0.00101 3.09947 D2 0.39142 0.00002 0.00000 0.00368 0.00368 0.39510 D3 -0.71705 -0.00002 0.00000 -0.00637 -0.00636 -0.72341 D4 2.85709 0.00000 0.00000 -0.00168 -0.00168 2.85541 D5 1.14054 -0.00001 0.00000 -0.00302 -0.00302 1.13751 D6 -1.56851 0.00002 0.00000 0.00166 0.00166 -1.56685 D7 1.02749 -0.00001 0.00000 0.00085 0.00085 1.02834 D8 -0.98268 0.00001 0.00000 0.00133 0.00133 -0.98135 D9 -3.09992 0.00001 0.00000 0.00082 0.00082 -3.09910 D10 -0.98268 0.00001 0.00000 0.00133 0.00133 -0.98135 D11 -2.99285 0.00002 0.00000 0.00182 0.00182 -2.99103 D12 1.17310 0.00002 0.00000 0.00131 0.00131 1.17441 D13 -3.09992 0.00001 0.00000 0.00082 0.00082 -3.09910 D14 1.17310 0.00002 0.00000 0.00131 0.00131 1.17441 D15 -0.94414 0.00003 0.00000 0.00079 0.00079 -0.94335 D16 0.71705 0.00002 0.00000 0.00637 0.00636 0.72341 D17 -3.10047 0.00000 0.00000 0.00101 0.00101 -3.09947 D18 -1.14054 0.00001 0.00000 0.00302 0.00302 -1.13751 D19 -2.85709 0.00000 0.00000 0.00168 0.00168 -2.85541 D20 -0.39142 -0.00002 0.00000 -0.00368 -0.00368 -0.39510 D21 1.56851 -0.00002 0.00000 -0.00166 -0.00166 1.56685 D22 0.94414 -0.00003 0.00000 -0.00079 -0.00079 0.94335 D23 -1.17310 -0.00002 0.00000 -0.00131 -0.00131 -1.17441 D24 3.09992 -0.00001 0.00000 -0.00082 -0.00082 3.09910 D25 -1.17310 -0.00002 0.00000 -0.00131 -0.00131 -1.17441 D26 2.99285 -0.00002 0.00000 -0.00182 -0.00182 2.99103 D27 0.98268 -0.00001 0.00000 -0.00133 -0.00133 0.98135 D28 3.09992 -0.00001 0.00000 -0.00082 -0.00082 3.09910 D29 0.98268 -0.00001 0.00000 -0.00133 -0.00133 0.98135 D30 -1.02749 0.00001 0.00000 -0.00085 -0.00085 -1.02834 D31 1.14054 -0.00001 0.00000 -0.00302 -0.00302 1.13751 D32 -1.56851 0.00002 0.00000 0.00166 0.00166 -1.56685 D33 3.10047 0.00000 0.00000 -0.00101 -0.00101 3.09947 D34 0.39142 0.00002 0.00000 0.00368 0.00368 0.39510 D35 -0.71705 -0.00002 0.00000 -0.00637 -0.00636 -0.72341 D36 2.85709 0.00000 0.00000 -0.00168 -0.00168 2.85541 D37 -1.14054 0.00001 0.00000 0.00302 0.00302 -1.13751 D38 0.71705 0.00002 0.00000 0.00637 0.00636 0.72341 D39 -3.10047 0.00000 0.00000 0.00101 0.00101 -3.09947 D40 1.56851 -0.00002 0.00000 -0.00166 -0.00166 1.56685 D41 -2.85709 0.00000 0.00000 0.00168 0.00168 -2.85541 D42 -0.39142 -0.00002 0.00000 -0.00368 -0.00368 -0.39510 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005600 0.001800 NO RMS Displacement 0.001562 0.001200 NO Predicted change in Energy=-2.545015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003417 0.983717 1.218419 2 1 0 0.527767 1.215836 2.145296 3 1 0 -1.071664 1.134275 1.299547 4 6 0 0.626048 1.313674 0.000000 5 6 0 0.003417 0.983717 -1.218419 6 1 0 1.710798 1.425626 0.000000 7 1 0 -1.071664 1.134275 -1.299547 8 1 0 0.527767 1.215836 -2.145296 9 6 0 -0.003417 -0.983717 1.218419 10 1 0 -0.527767 -1.215836 2.145296 11 1 0 1.071664 -1.134275 1.299547 12 6 0 -0.626048 -1.313674 0.000000 13 6 0 -0.003417 -0.983717 -1.218419 14 1 0 -1.710798 -1.425626 0.000000 15 1 0 1.071664 -1.134275 -1.299547 16 1 0 -0.527767 -1.215836 -2.145296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088599 1.811111 0.000000 4 C 1.407510 2.149774 2.145514 0.000000 5 C 2.436838 3.412243 2.742010 1.407510 0.000000 6 H 2.143590 2.458835 3.084769 1.090512 2.143590 7 H 2.742010 3.798918 2.599094 2.145514 1.088599 8 H 3.412243 4.290593 3.798918 2.149774 1.089919 9 C 1.967447 2.445259 2.373526 2.675589 3.131936 10 H 2.445259 2.650882 2.556196 3.511695 4.053982 11 H 2.373526 2.556196 3.120926 2.807107 3.459364 12 C 2.675589 3.511695 2.807107 2.910447 2.675589 13 C 3.131936 4.053982 3.459364 2.675589 1.967447 14 H 3.198126 4.073179 2.941158 3.600641 3.198126 15 H 3.459364 4.205448 4.061461 2.807107 2.373526 16 H 4.053982 5.043447 4.205448 3.511695 2.445259 6 7 8 9 10 6 H 0.000000 7 H 3.084769 0.000000 8 H 2.458835 1.811111 0.000000 9 C 3.198126 3.459364 4.053982 0.000000 10 H 4.073179 4.205448 5.043447 1.089919 0.000000 11 H 2.941158 4.061461 4.205448 1.088599 1.811111 12 C 3.600641 2.807107 3.511695 1.407510 2.149774 13 C 3.198126 2.373526 2.445259 2.436838 3.412243 14 H 4.453870 2.941158 4.073179 2.143590 2.458835 15 H 2.941158 3.120926 2.556196 2.742010 3.798918 16 H 4.073179 2.556196 2.650882 3.412243 4.290593 11 12 13 14 15 11 H 0.000000 12 C 2.145514 0.000000 13 C 2.742010 1.407510 0.000000 14 H 3.084769 1.090512 2.143590 0.000000 15 H 2.599094 2.145514 1.088599 3.084769 0.000000 16 H 3.798918 2.149774 1.089919 2.458835 1.811111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983723 1.218419 2 1 0 0.523541 1.217661 2.145296 3 1 0 -1.075597 1.130546 1.299547 4 6 0 0.621481 1.315840 0.000000 5 6 0 0.000000 0.983723 -1.218419 6 1 0 1.705836 1.431560 0.000000 7 1 0 -1.075597 1.130546 -1.299547 8 1 0 0.523541 1.217661 -2.145296 9 6 0 0.000000 -0.983723 1.218419 10 1 0 -0.523541 -1.217661 2.145296 11 1 0 1.075597 -1.130546 1.299547 12 6 0 -0.621481 -1.315840 0.000000 13 6 0 0.000000 -0.983723 -1.218419 14 1 0 -1.705836 -1.431560 0.000000 15 1 0 1.075597 -1.130546 -1.299547 16 1 0 -0.523541 -1.217661 -2.145296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158296 4.0700899 2.4593217 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6284445660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "C:\G09W\Scratch\thursday\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556932180 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017865 0.000002595 0.000029500 2 1 -0.000001377 -0.000001947 -0.000006880 3 1 0.000007528 0.000000872 -0.000000550 4 6 0.000038701 0.000008188 0.000000000 5 6 -0.000017865 0.000002595 -0.000029500 6 1 -0.000011261 -0.000000252 0.000000000 7 1 0.000007528 0.000000872 0.000000550 8 1 -0.000001377 -0.000001947 0.000006880 9 6 0.000017865 -0.000002595 0.000029500 10 1 0.000001377 0.000001947 -0.000006880 11 1 -0.000007528 -0.000000872 -0.000000550 12 6 -0.000038701 -0.000008188 0.000000000 13 6 0.000017865 -0.000002595 -0.000029500 14 1 0.000011261 0.000000252 0.000000000 15 1 -0.000007528 -0.000000872 0.000000550 16 1 0.000001377 0.000001947 0.000006880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038701 RMS 0.000013394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025864 RMS 0.000006266 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03900 0.00496 0.00755 0.00994 0.01197 Eigenvalues --- 0.01535 0.02503 0.02649 0.03846 0.03971 Eigenvalues --- 0.04170 0.04308 0.05347 0.05427 0.05500 Eigenvalues --- 0.05598 0.05679 0.05853 0.06166 0.06855 Eigenvalues --- 0.06985 0.07272 0.08354 0.10877 0.11881 Eigenvalues --- 0.13747 0.14582 0.15177 0.37522 0.37935 Eigenvalues --- 0.37956 0.38160 0.38187 0.38290 0.38308 Eigenvalues --- 0.38510 0.38593 0.38669 0.38931 0.45548 Eigenvalues --- 0.49271 0.51430 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D1 D39 1 0.56763 -0.56763 0.11031 0.11031 0.11031 D17 D42 D20 D34 D2 1 0.11031 0.10694 0.10694 0.10694 0.10694 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.08D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R2 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R3 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R4 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R5 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R6 2.06077 -0.00001 0.00000 -0.00003 -0.00003 2.06073 R7 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R8 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R9 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R10 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R11 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R12 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R13 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R14 2.06077 -0.00001 0.00000 -0.00003 -0.00003 2.06073 R15 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R16 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 A1 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A2 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A3 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A4 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A5 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A6 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A7 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A8 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A9 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A10 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A11 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A12 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A13 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A14 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A15 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A16 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A17 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A18 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A19 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A20 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A21 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A22 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A23 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A24 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A25 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A26 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A27 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A28 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A29 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A30 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 D1 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D2 0.39510 0.00000 0.00000 -0.00007 -0.00007 0.39503 D3 -0.72341 0.00000 0.00000 0.00006 0.00006 -0.72336 D4 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D5 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D6 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56690 D7 1.02834 0.00000 0.00000 0.00004 0.00004 1.02838 D8 -0.98135 0.00000 0.00000 0.00002 0.00002 -0.98133 D9 -3.09910 0.00000 0.00000 0.00002 0.00002 -3.09908 D10 -0.98135 0.00000 0.00000 0.00002 0.00002 -0.98133 D11 -2.99103 0.00000 0.00000 -0.00001 -0.00001 -2.99103 D12 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17440 D13 -3.09910 0.00000 0.00000 0.00002 0.00002 -3.09908 D14 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17440 D15 -0.94335 0.00000 0.00000 -0.00001 -0.00001 -0.94336 D16 0.72341 0.00000 0.00000 -0.00006 -0.00006 0.72336 D17 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D18 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D19 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 D20 -0.39510 0.00000 0.00000 0.00007 0.00007 -0.39503 D21 1.56685 0.00000 0.00000 0.00004 0.00004 1.56690 D22 0.94335 0.00000 0.00000 0.00001 0.00001 0.94336 D23 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17440 D24 3.09910 0.00000 0.00000 -0.00002 -0.00002 3.09908 D25 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17440 D26 2.99103 0.00000 0.00000 0.00001 0.00001 2.99103 D27 0.98135 0.00000 0.00000 -0.00002 -0.00002 0.98133 D28 3.09910 0.00000 0.00000 -0.00002 -0.00002 3.09908 D29 0.98135 0.00000 0.00000 -0.00002 -0.00002 0.98133 D30 -1.02834 0.00000 0.00000 -0.00004 -0.00004 -1.02838 D31 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D32 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56690 D33 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D34 0.39510 0.00000 0.00000 -0.00007 -0.00007 0.39503 D35 -0.72341 0.00000 0.00000 0.00006 0.00006 -0.72336 D36 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D37 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D38 0.72341 0.00000 0.00000 -0.00006 -0.00006 0.72336 D39 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D40 1.56685 0.00000 0.00000 0.00004 0.00004 1.56690 D41 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 D42 -0.39510 0.00000 0.00000 0.00007 0.00007 -0.39503 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.583078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9674 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9674 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4753 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2565 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3943 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9669 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7513 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6483 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9152 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6515 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6515 -DE/DX = 0.0 ! ! A10 A(4,5,7) 117.9669 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.2565 -DE/DX = 0.0 ! ! A12 A(4,5,13) 103.6483 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4753 -DE/DX = 0.0 ! ! A14 A(7,5,13) 97.7513 -DE/DX = 0.0 ! ! A15 A(8,5,13) 102.3943 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3943 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7513 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6483 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4753 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2565 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9669 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9152 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6515 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6515 -DE/DX = 0.0 ! ! A25 A(5,13,12) 103.6483 -DE/DX = 0.0 ! ! A26 A(5,13,15) 97.7513 -DE/DX = 0.0 ! ! A27 A(5,13,16) 102.3943 -DE/DX = 0.0 ! ! A28 A(12,13,15) 117.9669 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.2565 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4753 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5864 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6377 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4483 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6029 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 65.1746 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -89.7742 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9193 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.2269 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5652 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.2269 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3731 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.2886 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5652 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.2886 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0497 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 41.4483 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -177.5864 -DE/DX = 0.0 ! ! D18 D(1,4,5,13) -65.1746 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -163.6029 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -22.6377 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 89.7742 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) 54.0497 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) -67.2886 -DE/DX = 0.0 ! ! D24 D(4,5,13,16) 177.5652 -DE/DX = 0.0 ! ! D25 D(7,5,13,12) -67.2886 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) 171.3731 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.2269 -DE/DX = 0.0 ! ! D28 D(8,5,13,12) 177.5652 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) 56.2269 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) -58.9193 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 65.1746 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -89.7742 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5864 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.6377 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4483 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6029 -DE/DX = 0.0 ! ! D37 D(9,12,13,5) -65.1746 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 41.4483 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -177.5864 -DE/DX = 0.0 ! ! D40 D(14,12,13,5) 89.7742 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -163.6029 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -22.6377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003417 0.983717 1.218419 2 1 0 0.527767 1.215836 2.145296 3 1 0 -1.071664 1.134275 1.299547 4 6 0 0.626048 1.313674 0.000000 5 6 0 0.003417 0.983717 -1.218419 6 1 0 1.710798 1.425626 0.000000 7 1 0 -1.071664 1.134275 -1.299547 8 1 0 0.527767 1.215836 -2.145296 9 6 0 -0.003417 -0.983717 1.218419 10 1 0 -0.527767 -1.215836 2.145296 11 1 0 1.071664 -1.134275 1.299547 12 6 0 -0.626048 -1.313674 0.000000 13 6 0 -0.003417 -0.983717 -1.218419 14 1 0 -1.710798 -1.425626 0.000000 15 1 0 1.071664 -1.134275 -1.299547 16 1 0 -0.527767 -1.215836 -2.145296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088599 1.811111 0.000000 4 C 1.407510 2.149774 2.145514 0.000000 5 C 2.436838 3.412243 2.742010 1.407510 0.000000 6 H 2.143590 2.458835 3.084769 1.090512 2.143590 7 H 2.742010 3.798918 2.599094 2.145514 1.088599 8 H 3.412243 4.290593 3.798918 2.149774 1.089919 9 C 1.967447 2.445259 2.373526 2.675589 3.131936 10 H 2.445259 2.650882 2.556196 3.511695 4.053982 11 H 2.373526 2.556196 3.120926 2.807107 3.459364 12 C 2.675589 3.511695 2.807107 2.910447 2.675589 13 C 3.131936 4.053982 3.459364 2.675589 1.967447 14 H 3.198126 4.073179 2.941158 3.600641 3.198126 15 H 3.459364 4.205448 4.061461 2.807107 2.373526 16 H 4.053982 5.043447 4.205448 3.511695 2.445259 6 7 8 9 10 6 H 0.000000 7 H 3.084769 0.000000 8 H 2.458835 1.811111 0.000000 9 C 3.198126 3.459364 4.053982 0.000000 10 H 4.073179 4.205448 5.043447 1.089919 0.000000 11 H 2.941158 4.061461 4.205448 1.088599 1.811111 12 C 3.600641 2.807107 3.511695 1.407510 2.149774 13 C 3.198126 2.373526 2.445259 2.436838 3.412243 14 H 4.453870 2.941158 4.073179 2.143590 2.458835 15 H 2.941158 3.120926 2.556196 2.742010 3.798918 16 H 4.073179 2.556196 2.650882 3.412243 4.290593 11 12 13 14 15 11 H 0.000000 12 C 2.145514 0.000000 13 C 2.742010 1.407510 0.000000 14 H 3.084769 1.090512 2.143590 0.000000 15 H 2.599094 2.145514 1.088599 3.084769 0.000000 16 H 3.798918 2.149774 1.089919 2.458835 1.811111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983723 1.218419 2 1 0 0.523541 1.217661 2.145296 3 1 0 -1.075597 1.130546 1.299547 4 6 0 0.621481 1.315840 0.000000 5 6 0 0.000000 0.983723 -1.218419 6 1 0 1.705836 1.431560 0.000000 7 1 0 -1.075597 1.130546 -1.299547 8 1 0 0.523541 1.217661 -2.145296 9 6 0 0.000000 -0.983723 1.218419 10 1 0 -0.523541 -1.217661 2.145296 11 1 0 1.075597 -1.130546 1.299547 12 6 0 -0.621481 -1.315840 0.000000 13 6 0 0.000000 -0.983723 -1.218419 14 1 0 -1.705836 -1.431560 0.000000 15 1 0 1.075597 -1.130546 -1.299547 16 1 0 -0.523541 -1.217661 -2.145296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158296 4.0700899 2.4593217 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80656 -0.74817 -0.69939 -0.62955 Alpha occ. eigenvalues -- -0.55620 -0.54155 -0.46976 -0.44891 -0.43219 Alpha occ. eigenvalues -- -0.40021 -0.37173 -0.36424 -0.35743 -0.34734 Alpha occ. eigenvalues -- -0.33450 -0.26416 -0.19350 Alpha virt. eigenvalues -- -0.01127 0.06359 0.10948 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14652 0.15200 0.15426 0.18919 0.19156 Alpha virt. eigenvalues -- 0.19790 0.19918 0.22330 0.30417 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35272 0.50255 0.51131 0.51632 Alpha virt. eigenvalues -- 0.52418 0.57506 0.57630 0.60940 0.62544 Alpha virt. eigenvalues -- 0.63434 0.64906 0.66889 0.74338 0.74745 Alpha virt. eigenvalues -- 0.79549 0.80634 0.81023 0.83904 0.85952 Alpha virt. eigenvalues -- 0.86126 0.87829 0.90599 0.93797 0.94167 Alpha virt. eigenvalues -- 0.94244 0.96057 0.97656 1.04796 1.16459 Alpha virt. eigenvalues -- 1.17976 1.22292 1.24505 1.37540 1.39604 Alpha virt. eigenvalues -- 1.40516 1.52901 1.56373 1.58508 1.71481 Alpha virt. eigenvalues -- 1.73400 1.74588 1.80030 1.80950 1.89190 Alpha virt. eigenvalues -- 1.95328 2.01558 2.04001 2.08519 2.08588 Alpha virt. eigenvalues -- 2.09172 2.24229 2.24523 2.26413 2.27491 Alpha virt. eigenvalues -- 2.28718 2.29572 2.31014 2.47283 2.51654 Alpha virt. eigenvalues -- 2.58652 2.59401 2.76204 2.79164 2.81303 Alpha virt. eigenvalues -- 2.84687 4.14459 4.25295 4.26654 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092103 0.359548 0.375414 0.552778 -0.047639 -0.053254 2 H 0.359548 0.577430 -0.041734 -0.028108 0.005481 -0.007260 3 H 0.375414 -0.041734 0.575621 -0.033082 -0.008055 0.005615 4 C 0.552778 -0.028108 -0.033082 4.831665 0.552778 0.377864 5 C -0.047639 0.005481 -0.008055 0.552778 5.092103 -0.053254 6 H -0.053254 -0.007260 0.005615 0.377864 -0.053254 0.616862 7 H -0.008055 -0.000121 0.004810 -0.033082 0.375414 0.005615 8 H 0.005481 -0.000204 -0.000121 -0.028108 0.359548 -0.007260 9 C 0.148857 -0.009404 -0.023424 -0.040042 -0.021660 -0.001122 10 H -0.009404 -0.000788 -0.002088 0.002171 0.000565 -0.000048 11 H -0.023424 -0.002088 0.002412 -0.007665 -0.000151 0.001523 12 C -0.040042 0.002171 -0.007665 -0.055172 -0.040042 -0.000546 13 C -0.021660 0.000565 -0.000151 -0.040042 0.148857 -0.001122 14 H -0.001122 -0.000048 0.001523 -0.000546 -0.001122 0.000027 15 H -0.000151 -0.000044 0.000066 -0.007665 -0.023424 0.001523 16 H 0.000565 -0.000002 -0.000044 0.002171 -0.009404 -0.000048 7 8 9 10 11 12 1 C -0.008055 0.005481 0.148857 -0.009404 -0.023424 -0.040042 2 H -0.000121 -0.000204 -0.009404 -0.000788 -0.002088 0.002171 3 H 0.004810 -0.000121 -0.023424 -0.002088 0.002412 -0.007665 4 C -0.033082 -0.028108 -0.040042 0.002171 -0.007665 -0.055172 5 C 0.375414 0.359548 -0.021660 0.000565 -0.000151 -0.040042 6 H 0.005615 -0.007260 -0.001122 -0.000048 0.001523 -0.000546 7 H 0.575621 -0.041734 -0.000151 -0.000044 0.000066 -0.007665 8 H -0.041734 0.577430 0.000565 -0.000002 -0.000044 0.002171 9 C -0.000151 0.000565 5.092103 0.359548 0.375414 0.552778 10 H -0.000044 -0.000002 0.359548 0.577430 -0.041734 -0.028108 11 H 0.000066 -0.000044 0.375414 -0.041734 0.575621 -0.033082 12 C -0.007665 0.002171 0.552778 -0.028108 -0.033082 4.831665 13 C -0.023424 -0.009404 -0.047639 0.005481 -0.008055 0.552778 14 H 0.001523 -0.000048 -0.053254 -0.007260 0.005615 0.377864 15 H 0.002412 -0.002088 -0.008055 -0.000121 0.004810 -0.033082 16 H -0.002088 -0.000788 0.005481 -0.000204 -0.000121 -0.028108 13 14 15 16 1 C -0.021660 -0.001122 -0.000151 0.000565 2 H 0.000565 -0.000048 -0.000044 -0.000002 3 H -0.000151 0.001523 0.000066 -0.000044 4 C -0.040042 -0.000546 -0.007665 0.002171 5 C 0.148857 -0.001122 -0.023424 -0.009404 6 H -0.001122 0.000027 0.001523 -0.000048 7 H -0.023424 0.001523 0.002412 -0.002088 8 H -0.009404 -0.000048 -0.002088 -0.000788 9 C -0.047639 -0.053254 -0.008055 0.005481 10 H 0.005481 -0.007260 -0.000121 -0.000204 11 H -0.008055 0.005615 0.004810 -0.000121 12 C 0.552778 0.377864 -0.033082 -0.028108 13 C 5.092103 -0.053254 0.375414 0.359548 14 H -0.053254 0.616862 0.005615 -0.007260 15 H 0.375414 0.005615 0.575621 -0.041734 16 H 0.359548 -0.007260 -0.041734 0.577430 Mulliken charges: 1 1 C -0.329994 2 H 0.144606 3 H 0.150903 4 C -0.045917 5 C -0.329994 6 H 0.114886 7 H 0.150903 8 H 0.144606 9 C -0.329994 10 H 0.144606 11 H 0.150903 12 C -0.045917 13 C -0.329994 14 H 0.114886 15 H 0.150903 16 H 0.144606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034485 4 C 0.068969 5 C -0.034485 9 C -0.034485 12 C 0.068969 13 C -0.034485 Electronic spatial extent (au): = 571.0570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9518 YY= -42.8281 ZZ= -35.5156 XY= -0.0525 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1467 YY= -4.7296 ZZ= 2.5829 XY= -0.0525 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5793 YYYY= -373.5755 ZZZZ= -319.7513 XXXY= -29.7852 XXXZ= 0.0000 YYYX= -33.7348 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7220 XXZZ= -71.6952 YYZZ= -110.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3187 N-N= 2.306284445660D+02 E-N=-1.003392050269D+03 KE= 2.321956212955D+02 Symmetry AG KE= 7.501938303158D+01 Symmetry BG KE= 3.954334100055D+01 Symmetry AU KE= 4.163965299362D+01 Symmetry BU KE= 7.599324426976D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C6H10|IPM12|28-Nov- 2014|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check gues s=tcheck geom=connectivity||Title Card Required||0,1|C,0.0034166587,0. 9837173395,1.2184188623|H,0.5277665682,1.2158355202,2.145296403|H,-1.0 716642492,1.1342753016,1.2995469428|C,0.6260477094,1.3136739972,0.|C,0 .0034166587,0.9837173395,-1.2184188623|H,1.7107976708,1.4256264578,0.| H,-1.0716642492,1.1342753016,-1.2995469428|H,0.5277665682,1.2158355202 ,-2.145296403|C,-0.0034166587,-0.9837173395,1.2184188623|H,-0.52776656 82,-1.2158355202,2.145296403|H,1.0716642492,-1.1342753016,1.2995469428 |C,-0.6260477094,-1.3136739972,0.|C,-0.0034166587,-0.9837173395,-1.218 4188623|H,-1.7107976708,-1.4256264578,0.|H,1.0716642492,-1.1342753016, -1.2995469428|H,-0.5277665682,-1.2158355202,-2.145296403||Version=EM64 W-G09RevD.01|State=1-AG|HF=-234.5569322|RMSD=7.134e-009|RMSF=1.339e-00 5|Dipole=0.,0.,0.|Quadrupole=1.5956543,-3.5159844,1.9203301,-0.0567734 ,0.,0.|PG=C02H [SGH(C2H2),X(C4H8)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 28 19:26:10 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\thursday\New folder\optimization chiar method b attempt 9.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0034166587,0.9837173395,1.2184188623 H,0,0.5277665682,1.2158355202,2.145296403 H,0,-1.0716642492,1.1342753016,1.2995469428 C,0,0.6260477094,1.3136739972,0. C,0,0.0034166587,0.9837173395,-1.2184188623 H,0,1.7107976708,1.4256264578,0. H,0,-1.0716642492,1.1342753016,-1.2995469428 H,0,0.5277665682,1.2158355202,-2.145296403 C,0,-0.0034166587,-0.9837173395,1.2184188623 H,0,-0.5277665682,-1.2158355202,2.145296403 H,0,1.0716642492,-1.1342753016,1.2995469428 C,0,-0.6260477094,-1.3136739972,0. C,0,-0.0034166587,-0.9837173395,-1.2184188623 H,0,-1.7107976708,-1.4256264578,0. H,0,1.0716642492,-1.1342753016,-1.2995469428 H,0,-0.5277665682,-1.2158355202,-2.145296403 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9674 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.9674 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4753 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2565 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 102.3943 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9669 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 97.7513 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.6483 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9152 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.6515 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6515 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 117.9669 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.2565 calculate D2E/DX2 analytically ! ! A12 A(4,5,13) 103.6483 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4753 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 97.7513 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 102.3943 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 102.3943 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 97.7513 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 103.6483 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4753 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2565 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.9669 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 119.9152 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 117.6515 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6515 calculate D2E/DX2 analytically ! ! A25 A(5,13,12) 103.6483 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 97.7513 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 102.3943 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 117.9669 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.2565 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4753 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.5864 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 22.6377 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -41.4483 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 163.6029 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 65.1746 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -89.7742 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 58.9193 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.2269 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.5652 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.2269 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -171.3731 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 67.2886 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.5652 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 67.2886 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.0497 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 41.4483 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -177.5864 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,13) -65.1746 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -163.6029 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -22.6377 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,13) 89.7742 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,12) 54.0497 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) -67.2886 calculate D2E/DX2 analytically ! ! D24 D(4,5,13,16) 177.5652 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,12) -67.2886 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) 171.3731 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) 56.2269 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,12) 177.5652 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) 56.2269 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) -58.9193 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 65.1746 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -89.7742 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.5864 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 22.6377 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -41.4483 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 163.6029 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,5) -65.1746 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 41.4483 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -177.5864 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,5) 89.7742 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -163.6029 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -22.6377 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 0.003417 0.983717 1.218419 2 1 0 0.527767 1.215836 2.145296 3 1 0 -1.071664 1.134275 1.299547 4 6 0 0.626048 1.313674 0.000000 5 6 0 0.003417 0.983717 -1.218419 6 1 0 1.710798 1.425626 0.000000 7 1 0 -1.071664 1.134275 -1.299547 8 1 0 0.527767 1.215836 -2.145296 9 6 0 -0.003417 -0.983717 1.218419 10 1 0 -0.527767 -1.215836 2.145296 11 1 0 1.071664 -1.134275 1.299547 12 6 0 -0.626048 -1.313674 0.000000 13 6 0 -0.003417 -0.983717 -1.218419 14 1 0 -1.710798 -1.425626 0.000000 15 1 0 1.071664 -1.134275 -1.299547 16 1 0 -0.527767 -1.215836 -2.145296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089919 0.000000 3 H 1.088599 1.811111 0.000000 4 C 1.407510 2.149774 2.145514 0.000000 5 C 2.436838 3.412243 2.742010 1.407510 0.000000 6 H 2.143590 2.458835 3.084769 1.090512 2.143590 7 H 2.742010 3.798918 2.599094 2.145514 1.088599 8 H 3.412243 4.290593 3.798918 2.149774 1.089919 9 C 1.967447 2.445259 2.373526 2.675589 3.131936 10 H 2.445259 2.650882 2.556196 3.511695 4.053982 11 H 2.373526 2.556196 3.120926 2.807107 3.459364 12 C 2.675589 3.511695 2.807107 2.910447 2.675589 13 C 3.131936 4.053982 3.459364 2.675589 1.967447 14 H 3.198126 4.073179 2.941158 3.600641 3.198126 15 H 3.459364 4.205448 4.061461 2.807107 2.373526 16 H 4.053982 5.043447 4.205448 3.511695 2.445259 6 7 8 9 10 6 H 0.000000 7 H 3.084769 0.000000 8 H 2.458835 1.811111 0.000000 9 C 3.198126 3.459364 4.053982 0.000000 10 H 4.073179 4.205448 5.043447 1.089919 0.000000 11 H 2.941158 4.061461 4.205448 1.088599 1.811111 12 C 3.600641 2.807107 3.511695 1.407510 2.149774 13 C 3.198126 2.373526 2.445259 2.436838 3.412243 14 H 4.453870 2.941158 4.073179 2.143590 2.458835 15 H 2.941158 3.120926 2.556196 2.742010 3.798918 16 H 4.073179 2.556196 2.650882 3.412243 4.290593 11 12 13 14 15 11 H 0.000000 12 C 2.145514 0.000000 13 C 2.742010 1.407510 0.000000 14 H 3.084769 1.090512 2.143590 0.000000 15 H 2.599094 2.145514 1.088599 3.084769 0.000000 16 H 3.798918 2.149774 1.089919 2.458835 1.811111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983723 1.218419 2 1 0 0.523541 1.217661 2.145296 3 1 0 -1.075597 1.130546 1.299547 4 6 0 0.621481 1.315840 0.000000 5 6 0 0.000000 0.983723 -1.218419 6 1 0 1.705836 1.431560 0.000000 7 1 0 -1.075597 1.130546 -1.299547 8 1 0 0.523541 1.217661 -2.145296 9 6 0 0.000000 -0.983723 1.218419 10 1 0 -0.523541 -1.217661 2.145296 11 1 0 1.075597 -1.130546 1.299547 12 6 0 -0.621481 -1.315840 0.000000 13 6 0 0.000000 -0.983723 -1.218419 14 1 0 -1.705836 -1.431560 0.000000 15 1 0 1.075597 -1.130546 -1.299547 16 1 0 -0.523541 -1.217661 -2.145296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158296 4.0700899 2.4593217 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6284445660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "C:\G09W\Scratch\thursday\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556932180 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 8.64D+01 5.43D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 2.09D+01 1.17D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.09D+00 2.03D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.22D-02 2.35D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.18D-04 1.56D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.44D-07 1.04D-04. 8 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.02D-09 4.74D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.76D-12 2.17D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.02D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 120 with 18 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80656 -0.74817 -0.69939 -0.62955 Alpha occ. eigenvalues -- -0.55620 -0.54155 -0.46976 -0.44891 -0.43219 Alpha occ. eigenvalues -- -0.40021 -0.37173 -0.36424 -0.35743 -0.34734 Alpha occ. eigenvalues -- -0.33450 -0.26416 -0.19350 Alpha virt. eigenvalues -- -0.01127 0.06359 0.10948 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14652 0.15200 0.15426 0.18919 0.19156 Alpha virt. eigenvalues -- 0.19790 0.19918 0.22330 0.30417 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35272 0.50255 0.51131 0.51632 Alpha virt. eigenvalues -- 0.52418 0.57506 0.57630 0.60940 0.62544 Alpha virt. eigenvalues -- 0.63434 0.64906 0.66889 0.74338 0.74745 Alpha virt. eigenvalues -- 0.79549 0.80634 0.81023 0.83904 0.85952 Alpha virt. eigenvalues -- 0.86126 0.87829 0.90599 0.93797 0.94167 Alpha virt. eigenvalues -- 0.94244 0.96057 0.97656 1.04796 1.16459 Alpha virt. eigenvalues -- 1.17976 1.22292 1.24505 1.37540 1.39604 Alpha virt. eigenvalues -- 1.40516 1.52901 1.56373 1.58508 1.71481 Alpha virt. eigenvalues -- 1.73400 1.74588 1.80030 1.80950 1.89190 Alpha virt. eigenvalues -- 1.95328 2.01558 2.04001 2.08519 2.08588 Alpha virt. eigenvalues -- 2.09172 2.24229 2.24523 2.26413 2.27491 Alpha virt. eigenvalues -- 2.28718 2.29572 2.31014 2.47283 2.51654 Alpha virt. eigenvalues -- 2.58652 2.59401 2.76204 2.79164 2.81303 Alpha virt. eigenvalues -- 2.84687 4.14459 4.25295 4.26654 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092103 0.359548 0.375414 0.552778 -0.047639 -0.053254 2 H 0.359548 0.577430 -0.041734 -0.028108 0.005481 -0.007260 3 H 0.375414 -0.041734 0.575621 -0.033082 -0.008055 0.005615 4 C 0.552778 -0.028108 -0.033082 4.831665 0.552778 0.377864 5 C -0.047639 0.005481 -0.008055 0.552778 5.092103 -0.053254 6 H -0.053254 -0.007260 0.005615 0.377864 -0.053254 0.616862 7 H -0.008055 -0.000121 0.004810 -0.033082 0.375414 0.005615 8 H 0.005481 -0.000204 -0.000121 -0.028108 0.359548 -0.007260 9 C 0.148857 -0.009404 -0.023424 -0.040042 -0.021660 -0.001122 10 H -0.009404 -0.000788 -0.002088 0.002171 0.000565 -0.000048 11 H -0.023424 -0.002088 0.002412 -0.007665 -0.000151 0.001523 12 C -0.040042 0.002171 -0.007665 -0.055172 -0.040042 -0.000546 13 C -0.021660 0.000565 -0.000151 -0.040042 0.148857 -0.001122 14 H -0.001122 -0.000048 0.001523 -0.000546 -0.001122 0.000027 15 H -0.000151 -0.000044 0.000066 -0.007665 -0.023424 0.001523 16 H 0.000565 -0.000002 -0.000044 0.002171 -0.009404 -0.000048 7 8 9 10 11 12 1 C -0.008055 0.005481 0.148857 -0.009404 -0.023424 -0.040042 2 H -0.000121 -0.000204 -0.009404 -0.000788 -0.002088 0.002171 3 H 0.004810 -0.000121 -0.023424 -0.002088 0.002412 -0.007665 4 C -0.033082 -0.028108 -0.040042 0.002171 -0.007665 -0.055172 5 C 0.375414 0.359548 -0.021660 0.000565 -0.000151 -0.040042 6 H 0.005615 -0.007260 -0.001122 -0.000048 0.001523 -0.000546 7 H 0.575621 -0.041734 -0.000151 -0.000044 0.000066 -0.007665 8 H -0.041734 0.577430 0.000565 -0.000002 -0.000044 0.002171 9 C -0.000151 0.000565 5.092103 0.359548 0.375414 0.552778 10 H -0.000044 -0.000002 0.359548 0.577430 -0.041734 -0.028108 11 H 0.000066 -0.000044 0.375414 -0.041734 0.575621 -0.033082 12 C -0.007665 0.002171 0.552778 -0.028108 -0.033082 4.831665 13 C -0.023424 -0.009404 -0.047639 0.005481 -0.008055 0.552778 14 H 0.001523 -0.000048 -0.053254 -0.007260 0.005615 0.377864 15 H 0.002412 -0.002088 -0.008055 -0.000121 0.004810 -0.033082 16 H -0.002088 -0.000788 0.005481 -0.000204 -0.000121 -0.028108 13 14 15 16 1 C -0.021660 -0.001122 -0.000151 0.000565 2 H 0.000565 -0.000048 -0.000044 -0.000002 3 H -0.000151 0.001523 0.000066 -0.000044 4 C -0.040042 -0.000546 -0.007665 0.002171 5 C 0.148857 -0.001122 -0.023424 -0.009404 6 H -0.001122 0.000027 0.001523 -0.000048 7 H -0.023424 0.001523 0.002412 -0.002088 8 H -0.009404 -0.000048 -0.002088 -0.000788 9 C -0.047639 -0.053254 -0.008055 0.005481 10 H 0.005481 -0.007260 -0.000121 -0.000204 11 H -0.008055 0.005615 0.004810 -0.000121 12 C 0.552778 0.377864 -0.033082 -0.028108 13 C 5.092103 -0.053254 0.375414 0.359548 14 H -0.053254 0.616862 0.005615 -0.007260 15 H 0.375414 0.005615 0.575621 -0.041734 16 H 0.359548 -0.007260 -0.041734 0.577430 Mulliken charges: 1 1 C -0.329994 2 H 0.144606 3 H 0.150903 4 C -0.045917 5 C -0.329994 6 H 0.114886 7 H 0.150903 8 H 0.144606 9 C -0.329994 10 H 0.144606 11 H 0.150903 12 C -0.045917 13 C -0.329994 14 H 0.114886 15 H 0.150903 16 H 0.144606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034485 4 C 0.068969 5 C -0.034485 9 C -0.034485 12 C 0.068969 13 C -0.034485 APT charges: 1 1 C 0.126340 2 H -0.001833 3 H -0.029325 4 C -0.199711 5 C 0.126340 6 H 0.009348 7 H -0.029325 8 H -0.001833 9 C 0.126340 10 H -0.001833 11 H -0.029325 12 C -0.199711 13 C 0.126340 14 H 0.009348 15 H -0.029325 16 H -0.001833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095182 4 C -0.190363 5 C 0.095182 9 C 0.095182 12 C -0.190363 13 C 0.095182 Electronic spatial extent (au): = 571.0570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9518 YY= -42.8281 ZZ= -35.5156 XY= -0.0525 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1467 YY= -4.7296 ZZ= 2.5829 XY= -0.0525 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5793 YYYY= -373.5755 ZZZZ= -319.7513 XXXY= -29.7852 XXXZ= 0.0000 YYYX= -33.7348 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7220 XXZZ= -71.6952 YYZZ= -110.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3187 N-N= 2.306284445660D+02 E-N=-1.003392050640D+03 KE= 2.321956214178D+02 Symmetry AG KE= 7.501938304738D+01 Symmetry BG KE= 3.954334105128D+01 Symmetry AU KE= 4.163965305753D+01 Symmetry BU KE= 7.599324426161D+01 Exact polarizability: 57.547 10.125 68.563 0.000 0.000 75.893 Approx polarizability: 90.083 26.999 125.572 0.000 0.000 119.543 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -569.1650 -22.1813 -8.2291 -0.0010 -0.0010 -0.0006 Low frequencies --- 25.1616 195.0945 262.6188 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9890429 7.9980710 1.9392513 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -569.1650 195.0945 262.6109 Red. masses -- 10.5064 2.1498 7.9871 Frc consts -- 2.0053 0.0482 0.3245 IR Inten -- 0.0806 0.8694 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.46 -0.04 0.15 0.00 0.03 0.02 0.39 0.00 2 1 0.04 0.14 0.03 0.32 -0.07 -0.05 0.03 0.24 0.02 3 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 -0.01 0.15 -0.04 4 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.04 0.13 0.00 5 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 0.02 0.39 0.00 6 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.04 0.14 0.00 7 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 -0.01 0.15 0.04 8 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 0.03 0.24 -0.02 9 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 -0.02 -0.39 0.00 10 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 -0.03 -0.24 0.02 11 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 0.01 -0.15 -0.04 12 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.04 -0.13 0.00 13 6 0.04 0.46 -0.04 0.15 0.00 0.03 -0.02 -0.39 0.00 14 1 0.00 0.00 0.03 0.00 0.00 -0.21 -0.04 -0.14 0.00 15 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 0.01 -0.15 0.04 16 1 0.04 0.14 0.03 0.32 -0.07 -0.05 -0.03 -0.24 -0.02 4 5 6 BU BG AG Frequencies -- 373.9631 389.6768 438.5504 Red. masses -- 1.9683 4.3247 1.7842 Frc consts -- 0.1622 0.3869 0.2022 IR Inten -- 3.4287 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.06 0.01 0.20 0.17 0.06 -0.01 0.09 2 1 0.18 -0.02 -0.02 0.09 0.12 0.14 0.28 -0.01 -0.03 3 1 0.05 -0.17 0.27 0.02 0.26 0.24 0.09 0.01 0.34 4 6 -0.12 0.11 0.00 0.00 0.00 0.12 -0.10 0.04 0.00 5 6 0.05 -0.05 -0.06 -0.01 -0.20 0.17 0.06 -0.01 -0.09 6 1 -0.15 0.39 0.00 0.00 0.00 0.11 -0.12 0.19 0.00 7 1 0.05 -0.17 -0.27 -0.02 -0.26 0.24 0.09 0.01 -0.34 8 1 0.18 -0.02 0.02 -0.09 -0.12 0.14 0.28 -0.01 0.03 9 6 0.05 -0.05 -0.06 0.01 0.20 -0.17 -0.06 0.01 0.09 10 1 0.18 -0.02 0.02 0.09 0.12 -0.14 -0.28 0.01 -0.03 11 1 0.05 -0.17 -0.27 0.02 0.26 -0.24 -0.09 -0.01 0.34 12 6 -0.12 0.11 0.00 0.00 0.00 -0.12 0.10 -0.04 0.00 13 6 0.05 -0.05 0.06 -0.01 -0.20 -0.17 -0.06 0.01 -0.09 14 1 -0.15 0.39 0.00 0.00 0.00 -0.11 0.12 -0.19 0.00 15 1 0.05 -0.17 0.27 -0.02 -0.26 -0.24 -0.09 -0.01 -0.34 16 1 0.18 -0.02 -0.02 -0.09 -0.12 -0.14 -0.28 0.01 0.03 7 8 9 BU AG AG Frequencies -- 487.2829 514.9391 781.0529 Red. masses -- 1.5376 2.7640 1.3924 Frc consts -- 0.2151 0.4318 0.5005 IR Inten -- 1.3369 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.06 0.07 -0.05 -0.06 -0.02 0.00 -0.03 2 1 0.22 -0.06 -0.03 -0.05 -0.04 0.01 0.08 -0.30 -0.02 3 1 0.04 0.20 0.25 0.06 -0.09 -0.14 0.00 0.13 0.08 4 6 -0.05 -0.09 0.00 0.08 0.23 0.00 -0.02 0.12 0.00 5 6 0.01 0.05 -0.06 0.07 -0.05 0.06 -0.02 0.00 0.03 6 1 -0.02 -0.40 0.00 0.04 0.59 0.00 0.05 -0.49 0.00 7 1 0.04 0.20 -0.25 0.06 -0.09 0.14 0.00 0.13 -0.08 8 1 0.22 -0.06 0.03 -0.05 -0.04 -0.01 0.08 -0.30 0.02 9 6 0.01 0.05 -0.06 -0.07 0.05 -0.06 0.02 0.00 -0.03 10 1 0.22 -0.06 0.03 0.05 0.04 0.01 -0.08 0.30 -0.02 11 1 0.04 0.20 -0.25 -0.06 0.09 -0.14 0.00 -0.13 0.08 12 6 -0.05 -0.09 0.00 -0.08 -0.23 0.00 0.02 -0.12 0.00 13 6 0.01 0.05 0.06 -0.07 0.05 0.06 0.02 0.00 0.03 14 1 -0.02 -0.40 0.00 -0.04 -0.59 0.00 -0.05 0.49 0.00 15 1 0.04 0.20 0.25 -0.06 0.09 0.14 0.00 -0.13 -0.08 16 1 0.22 -0.06 -0.03 0.05 0.04 -0.01 -0.08 0.30 0.02 10 11 12 BU BG AU Frequencies -- 790.7567 830.1502 883.9252 Red. masses -- 1.7411 1.1719 1.1219 Frc consts -- 0.6414 0.4758 0.5165 IR Inten -- 168.1301 0.0000 30.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.05 -0.01 -0.03 -0.02 0.00 -0.04 2 1 -0.02 0.35 -0.03 0.21 -0.25 -0.12 0.12 -0.44 -0.01 3 1 -0.01 -0.12 -0.04 0.00 0.28 0.21 -0.02 -0.10 0.13 4 6 -0.01 -0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 5 6 0.01 0.04 -0.03 0.05 0.01 -0.03 0.02 0.00 -0.04 6 1 -0.09 0.43 0.00 0.00 0.00 0.08 0.00 0.00 0.17 7 1 -0.01 -0.12 0.04 0.00 -0.28 0.21 0.02 0.10 0.13 8 1 -0.02 0.35 0.03 -0.21 0.25 -0.12 -0.12 0.44 -0.01 9 6 0.01 0.04 -0.03 -0.05 -0.01 0.03 0.02 0.00 -0.04 10 1 -0.02 0.35 0.03 0.21 -0.25 0.12 -0.12 0.44 -0.01 11 1 -0.01 -0.12 0.04 0.00 0.28 -0.21 0.02 0.10 0.13 12 6 -0.01 -0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 13 6 0.01 0.04 0.03 0.05 0.01 0.03 -0.02 0.00 -0.04 14 1 -0.09 0.43 0.00 0.00 0.00 -0.08 0.00 0.00 0.17 15 1 -0.01 -0.12 -0.04 0.00 -0.28 -0.21 -0.02 -0.10 0.13 16 1 -0.02 0.35 -0.03 -0.21 0.25 0.12 0.12 -0.44 -0.01 13 14 15 AU AG BU Frequencies -- 941.0100 988.2569 990.4153 Red. masses -- 1.2531 1.6961 1.1779 Frc consts -- 0.6538 0.9760 0.6808 IR Inten -- 1.2402 0.0000 19.0368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 -0.02 0.03 -0.10 0.03 0.00 0.04 2 1 0.20 0.15 -0.19 0.20 -0.31 -0.15 -0.13 0.24 0.07 3 1 -0.03 0.21 0.29 -0.01 -0.06 0.10 -0.01 -0.25 -0.07 4 6 0.00 0.00 -0.03 -0.01 -0.09 0.00 -0.04 0.04 0.00 5 6 0.07 -0.01 0.00 -0.02 0.03 0.10 0.03 0.00 -0.04 6 1 0.00 0.00 0.19 -0.07 0.36 0.00 0.02 -0.45 0.00 7 1 0.03 -0.21 0.29 -0.01 -0.06 -0.10 -0.01 -0.25 0.07 8 1 -0.20 -0.15 -0.19 0.20 -0.31 0.15 -0.13 0.24 -0.07 9 6 0.07 -0.01 0.00 0.02 -0.03 -0.10 0.03 0.00 -0.04 10 1 -0.20 -0.15 -0.19 -0.20 0.31 -0.15 -0.13 0.24 -0.07 11 1 0.03 -0.21 0.29 0.01 0.06 0.10 -0.01 -0.25 0.07 12 6 0.00 0.00 -0.03 0.01 0.09 0.00 -0.04 0.04 0.00 13 6 -0.07 0.01 0.00 0.02 -0.03 0.10 0.03 0.00 0.04 14 1 0.00 0.00 0.19 0.07 -0.36 0.00 0.02 -0.45 0.00 15 1 -0.03 0.21 0.29 0.01 0.06 -0.10 -0.01 -0.25 -0.07 16 1 0.20 0.15 -0.19 -0.20 0.31 0.15 -0.13 0.24 0.07 16 17 18 BG BU AG Frequencies -- 1002.8093 1036.7980 1053.8523 Red. masses -- 1.0371 1.6623 1.2758 Frc consts -- 0.6145 1.0528 0.8348 IR Inten -- 0.0000 0.2537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 -0.03 -0.11 0.00 -0.02 -0.07 2 1 -0.14 -0.24 0.16 0.21 0.29 -0.30 0.14 0.35 -0.24 3 1 0.04 0.23 -0.23 0.03 0.07 0.04 0.03 0.18 0.01 4 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 5 6 -0.02 0.00 0.01 0.01 -0.03 0.11 0.00 -0.02 0.07 6 1 0.00 0.00 -0.28 -0.04 -0.15 0.00 -0.02 -0.10 0.00 7 1 -0.04 -0.23 -0.23 0.03 0.07 -0.04 0.03 0.18 -0.01 8 1 0.14 0.24 0.16 0.21 0.29 0.30 0.14 0.35 0.24 9 6 0.02 0.00 -0.01 0.01 -0.03 0.11 0.00 0.02 -0.07 10 1 -0.14 -0.24 -0.16 0.21 0.29 0.30 -0.14 -0.35 -0.24 11 1 0.04 0.23 0.23 0.03 0.07 -0.04 -0.03 -0.18 0.01 12 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.03 -0.01 0.00 13 6 -0.02 0.00 -0.01 0.01 -0.03 -0.11 0.00 0.02 0.07 14 1 0.00 0.00 0.28 -0.04 -0.15 0.00 0.02 0.10 0.00 15 1 -0.04 -0.23 0.23 0.03 0.07 0.04 -0.03 -0.18 -0.01 16 1 0.14 0.24 -0.16 0.21 0.29 -0.30 -0.14 -0.35 0.24 19 20 21 AU BG AG Frequencies -- 1058.6815 1128.4103 1128.7495 Red. masses -- 1.0497 1.2298 1.2098 Frc consts -- 0.6932 0.9226 0.9081 IR Inten -- 1.4313 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 0.07 -0.02 -0.05 -0.01 0.03 2 1 0.07 0.18 -0.09 -0.01 -0.35 0.08 -0.03 -0.07 0.04 3 1 -0.01 -0.42 0.12 -0.04 -0.33 0.06 0.00 0.45 0.02 4 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 0.00 0.00 5 6 -0.02 0.02 -0.01 0.00 -0.07 -0.02 -0.05 -0.01 -0.03 6 1 0.00 0.00 0.16 0.00 0.00 0.03 0.01 0.27 0.00 7 1 0.01 0.42 0.12 0.04 0.33 0.06 0.00 0.45 -0.02 8 1 -0.07 -0.18 -0.09 0.01 0.35 0.08 -0.03 -0.07 -0.04 9 6 -0.02 0.02 -0.01 0.00 0.07 0.02 0.05 0.01 0.03 10 1 -0.07 -0.18 -0.09 -0.01 -0.35 -0.08 0.03 0.07 0.04 11 1 0.01 0.42 0.12 -0.04 -0.33 -0.06 0.00 -0.45 0.02 12 6 0.00 0.00 0.01 0.00 0.00 0.03 -0.04 0.00 0.00 13 6 0.02 -0.02 -0.01 0.00 -0.07 0.02 0.05 0.01 -0.03 14 1 0.00 0.00 0.16 0.00 0.00 -0.03 -0.01 -0.27 0.00 15 1 -0.01 -0.42 0.12 0.04 0.33 -0.06 0.00 -0.45 -0.02 16 1 0.07 0.18 -0.09 0.01 0.35 -0.08 0.03 0.07 -0.04 22 23 24 BU AU AG Frequencies -- 1160.3018 1260.1073 1272.6409 Red. masses -- 1.3728 1.4098 1.8601 Frc consts -- 1.0890 1.3190 1.7750 IR Inten -- 0.5387 1.4999 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.06 0.05 -0.02 -0.04 -0.08 -0.01 0.01 2 1 0.10 -0.22 -0.06 0.05 0.08 -0.07 0.06 0.11 -0.08 3 1 -0.05 -0.41 0.11 0.07 0.17 -0.21 -0.08 -0.19 0.39 4 6 0.01 -0.03 0.00 0.00 0.00 0.09 0.16 0.04 0.00 5 6 -0.01 0.07 0.06 -0.05 0.02 -0.04 -0.08 -0.01 -0.01 6 1 0.00 -0.04 0.00 0.00 0.00 0.54 0.17 -0.01 0.00 7 1 -0.05 -0.41 -0.11 -0.07 -0.17 -0.21 -0.08 -0.19 -0.39 8 1 0.10 -0.22 0.06 -0.05 -0.08 -0.07 0.06 0.11 0.08 9 6 -0.01 0.07 0.06 -0.05 0.02 -0.04 0.08 0.01 0.01 10 1 0.10 -0.22 0.06 -0.05 -0.08 -0.07 -0.06 -0.11 -0.08 11 1 -0.05 -0.41 -0.11 -0.07 -0.17 -0.21 0.08 0.19 0.39 12 6 0.01 -0.03 0.00 0.00 0.00 0.09 -0.16 -0.04 0.00 13 6 -0.01 0.07 -0.06 0.05 -0.02 -0.04 0.08 0.01 -0.01 14 1 0.00 -0.04 0.00 0.00 0.00 0.54 -0.17 0.01 0.00 15 1 -0.05 -0.41 0.11 0.07 0.17 -0.21 0.08 0.19 -0.39 16 1 0.10 -0.22 -0.06 0.05 0.08 -0.07 -0.06 -0.11 0.08 25 26 27 BG BU AU Frequencies -- 1296.7442 1302.2863 1439.3886 Red. masses -- 1.2897 2.0166 1.4157 Frc consts -- 1.2777 2.0151 1.7282 IR Inten -- 0.0000 1.6592 0.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 2 1 0.04 -0.06 -0.02 0.02 0.22 -0.07 0.26 0.04 -0.20 3 1 0.06 0.08 -0.20 -0.07 -0.08 0.38 -0.03 -0.02 -0.17 4 6 0.00 0.00 0.06 0.16 0.04 0.00 0.00 0.00 0.13 5 6 -0.05 -0.01 -0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 6 1 0.00 0.00 0.61 0.17 0.00 0.00 0.00 0.00 -0.46 7 1 -0.06 -0.08 -0.20 -0.07 -0.08 -0.38 0.03 0.02 -0.17 8 1 -0.04 0.06 -0.02 0.02 0.22 0.07 -0.26 -0.04 -0.20 9 6 0.05 0.01 0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 10 1 0.04 -0.06 0.02 0.02 0.22 0.07 -0.26 -0.04 -0.20 11 1 0.06 0.08 0.20 -0.07 -0.08 -0.38 0.03 0.02 -0.17 12 6 0.00 0.00 -0.06 0.16 0.04 0.00 0.00 0.00 0.13 13 6 -0.05 -0.01 0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 14 1 0.00 0.00 -0.61 0.17 0.00 0.00 0.00 0.00 -0.46 15 1 -0.06 -0.08 0.20 -0.07 -0.08 0.38 -0.03 -0.02 -0.17 16 1 -0.04 0.06 0.02 0.02 0.22 -0.07 0.26 0.04 -0.20 28 29 30 BG BU AG Frequencies -- 1472.6081 1549.4586 1550.3011 Red. masses -- 1.2318 1.2588 1.2351 Frc consts -- 1.5738 1.7805 1.7489 IR Inten -- 0.0000 7.3610 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.04 0.00 0.06 0.04 0.00 -0.06 2 1 -0.31 0.02 0.19 0.33 -0.01 -0.15 -0.33 0.04 0.15 3 1 0.04 0.10 0.26 -0.07 -0.07 -0.32 0.07 0.07 0.32 4 6 0.00 0.00 -0.09 0.03 0.02 0.00 -0.03 -0.02 0.00 5 6 -0.02 0.02 0.00 -0.04 0.00 -0.06 0.04 0.00 0.06 6 1 0.00 0.00 0.26 0.04 0.00 0.00 -0.04 -0.01 0.00 7 1 -0.04 -0.10 0.26 -0.07 -0.07 0.32 0.07 0.07 -0.32 8 1 0.31 -0.02 0.19 0.33 -0.01 0.15 -0.33 0.04 -0.15 9 6 0.02 -0.02 0.00 -0.04 0.00 -0.06 -0.04 0.00 -0.06 10 1 -0.31 0.02 -0.19 0.33 -0.01 0.15 0.33 -0.04 0.15 11 1 0.04 0.10 -0.26 -0.07 -0.07 0.32 -0.07 -0.07 0.32 12 6 0.00 0.00 0.09 0.03 0.02 0.00 0.03 0.02 0.00 13 6 -0.02 0.02 0.00 -0.04 0.00 0.06 -0.04 0.00 0.06 14 1 0.00 0.00 -0.26 0.04 0.00 0.00 0.04 0.01 0.00 15 1 -0.04 -0.10 -0.26 -0.07 -0.07 -0.32 -0.07 -0.07 -0.32 16 1 0.31 -0.02 -0.19 0.33 -0.01 -0.15 0.33 -0.04 -0.15 31 32 33 AU BG BG Frequencies -- 1556.2588 1609.3819 3127.7496 Red. masses -- 1.6045 2.9057 1.0584 Frc consts -- 2.2895 4.4343 6.1007 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 0.04 0.02 -0.13 0.01 -0.01 -0.03 2 1 -0.27 0.08 0.07 -0.22 0.02 0.01 0.18 0.07 0.30 3 1 0.07 0.10 0.34 0.08 0.02 0.31 -0.34 0.04 0.02 4 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 5 6 -0.03 0.01 -0.08 -0.04 -0.02 -0.13 -0.01 0.01 -0.03 6 1 0.00 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 7 1 -0.07 -0.10 0.34 -0.08 -0.02 0.31 0.34 -0.04 0.02 8 1 0.27 -0.08 0.07 0.22 -0.02 0.01 -0.18 -0.07 0.30 9 6 -0.03 0.01 -0.08 0.04 0.02 0.13 0.01 -0.01 0.03 10 1 0.27 -0.08 0.07 -0.22 0.02 -0.01 0.18 0.07 -0.30 11 1 -0.07 -0.10 0.34 0.08 0.02 -0.31 -0.34 0.04 -0.02 12 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 13 6 0.03 -0.01 -0.08 -0.04 -0.02 0.13 -0.01 0.01 0.03 14 1 0.00 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 15 1 0.07 0.10 0.34 -0.08 -0.02 -0.31 0.34 -0.04 -0.02 16 1 -0.27 0.08 0.07 0.22 -0.02 -0.01 -0.18 -0.07 -0.30 34 35 36 BU AU AG Frequencies -- 3128.8849 3131.8779 3132.5664 Red. masses -- 1.0586 1.0574 1.0602 Frc consts -- 6.1062 6.1106 6.1295 IR Inten -- 25.1687 52.8076 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.01 0.03 0.01 -0.01 -0.03 2 1 -0.18 -0.07 -0.31 -0.18 -0.07 -0.29 0.17 0.07 0.29 3 1 0.30 -0.03 -0.01 0.35 -0.04 -0.02 -0.28 0.03 0.01 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.01 0.03 0.01 -0.01 0.03 6 1 0.21 0.02 0.00 0.00 0.00 0.00 -0.30 -0.03 0.00 7 1 0.30 -0.03 0.01 -0.35 0.04 -0.02 -0.28 0.03 -0.01 8 1 -0.18 -0.07 0.31 0.18 0.07 -0.29 0.17 0.07 -0.29 9 6 -0.01 0.01 -0.03 0.02 -0.01 0.03 -0.01 0.01 -0.03 10 1 -0.18 -0.07 0.31 0.18 0.07 -0.29 -0.17 -0.07 0.29 11 1 0.30 -0.03 0.01 -0.35 0.04 -0.02 0.28 -0.03 0.01 12 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 13 6 -0.01 0.01 0.03 -0.02 0.01 0.03 -0.01 0.01 0.03 14 1 0.21 0.02 0.00 0.00 0.00 0.00 0.30 0.03 0.00 15 1 0.30 -0.03 -0.01 0.35 -0.04 -0.02 0.28 -0.03 -0.01 16 1 -0.18 -0.07 -0.31 -0.18 -0.07 -0.29 -0.17 -0.07 -0.29 37 38 39 BU AG AU Frequencies -- 3143.7548 3145.0281 3195.9807 Red. masses -- 1.0885 1.0861 1.1148 Frc consts -- 6.3386 6.3295 6.7089 IR Inten -- 21.6790 0.0000 11.3245 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 2 1 0.02 0.00 0.03 0.04 0.02 0.07 -0.17 -0.07 -0.30 3 1 -0.19 0.02 0.01 -0.22 0.03 0.02 -0.34 0.04 0.03 4 6 -0.06 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 6 1 0.64 0.07 0.00 0.61 0.07 0.00 0.00 0.00 0.00 7 1 -0.19 0.02 -0.01 -0.22 0.03 -0.02 0.34 -0.04 0.03 8 1 0.02 0.00 -0.03 0.04 0.02 -0.07 0.17 0.07 -0.30 9 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 1 0.02 0.00 -0.03 -0.04 -0.02 0.07 0.17 0.07 -0.30 11 1 -0.19 0.02 -0.01 0.22 -0.03 0.02 0.34 -0.04 0.03 12 6 -0.06 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 14 1 0.64 0.07 0.00 -0.61 -0.07 0.00 0.00 0.00 0.00 15 1 -0.19 0.02 0.01 0.22 -0.03 -0.02 -0.34 0.04 0.03 16 1 0.02 0.00 0.03 -0.04 -0.02 -0.07 -0.17 -0.07 -0.30 40 41 42 AG BG BU Frequencies -- 3199.4433 3200.0677 3202.4602 Red. masses -- 1.1143 1.1139 1.1119 Frc consts -- 6.7206 6.7205 6.7190 IR Inten -- 0.0000 0.0000 62.2973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 2 1 0.16 0.07 0.30 0.16 0.07 0.29 -0.16 -0.07 -0.28 3 1 0.34 -0.04 -0.03 0.35 -0.05 -0.03 -0.35 0.04 0.03 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 6 1 0.16 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 7 1 0.34 -0.04 0.03 -0.35 0.05 -0.03 -0.35 0.04 -0.03 8 1 0.16 0.07 -0.30 -0.16 -0.07 0.29 -0.16 -0.07 0.28 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 1 -0.16 -0.07 0.30 0.16 0.07 -0.29 -0.16 -0.07 0.28 11 1 -0.34 0.04 -0.03 0.35 -0.05 0.03 -0.35 0.04 -0.03 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 14 1 -0.16 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 15 1 -0.34 0.04 0.03 -0.35 0.05 0.03 -0.35 0.04 0.03 16 1 -0.16 -0.07 -0.30 -0.16 -0.07 -0.29 -0.16 -0.07 -0.28 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.64776 443.41556 733.83699 X 0.24485 0.00000 0.96956 Y 0.96956 0.00000 -0.24485 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21673 0.19533 0.11803 Rotational constants (GHZ): 4.51583 4.07009 2.45932 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.4 (Joules/Mol) 89.13991 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.70 377.84 538.05 560.66 630.98 (Kelvin) 701.09 740.88 1123.76 1137.72 1194.40 1271.77 1353.90 1421.88 1424.98 1442.82 1491.72 1516.26 1523.20 1623.53 1624.02 1669.41 1813.01 1831.04 1865.72 1873.70 2070.96 2118.75 2229.32 2230.53 2239.11 2315.54 4500.13 4501.76 4506.07 4507.06 4523.16 4524.99 4598.30 4603.28 4604.18 4607.62 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147982 Thermal correction to Enthalpy= 0.148926 Thermal correction to Gibbs Free Energy= 0.113814 Sum of electronic and zero-point Energies= -234.414879 Sum of electronic and thermal Energies= -234.408950 Sum of electronic and thermal Enthalpies= -234.408006 Sum of electronic and thermal Free Energies= -234.443118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.860 23.285 73.899 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.082 17.323 9.780 Vibration 1 0.636 1.847 2.179 Vibration 2 0.670 1.741 1.644 Vibration 3 0.745 1.526 1.063 Vibration 4 0.758 1.492 1.001 Vibration 5 0.799 1.386 0.831 Vibration 6 0.843 1.278 0.691 Vibration 7 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.445957D-52 -52.350707 -120.541957 Total V=0 0.975496D+13 12.989226 29.908797 Vib (Bot) 0.236393D-64 -64.626365 -148.807704 Vib (Bot) 1 0.102394D+01 0.010275 0.023658 Vib (Bot) 2 0.738664D+00 -0.131553 -0.302911 Vib (Bot) 3 0.485515D+00 -0.313797 -0.722544 Vib (Bot) 4 0.460825D+00 -0.336464 -0.774738 Vib (Bot) 5 0.394642D+00 -0.403797 -0.929776 Vib (Bot) 6 0.341072D+00 -0.467154 -1.075661 Vib (Bot) 7 0.314914D+00 -0.501808 -1.155455 Vib (V=0) 0.517092D+01 0.713568 1.643051 Vib (V=0) 1 0.163950D+01 0.214711 0.494390 Vib (V=0) 2 0.139198D+01 0.143632 0.330726 Vib (V=0) 3 0.119694D+01 0.078072 0.179768 Vib (V=0) 4 0.117997D+01 0.071871 0.165489 Vib (V=0) 5 0.113698D+01 0.055752 0.128375 Vib (V=0) 6 0.110525D+01 0.043461 0.100074 Vib (V=0) 7 0.109091D+01 0.037788 0.087009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645447D+05 4.809860 11.075113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017856 0.000002586 0.000029518 2 1 -0.000001383 -0.000001948 -0.000006888 3 1 0.000007523 0.000000873 -0.000000552 4 6 0.000038702 0.000008191 0.000000000 5 6 -0.000017856 0.000002586 -0.000029518 6 1 -0.000011260 -0.000000250 0.000000000 7 1 0.000007523 0.000000873 0.000000552 8 1 -0.000001383 -0.000001948 0.000006888 9 6 0.000017856 -0.000002586 0.000029518 10 1 0.000001383 0.000001948 -0.000006888 11 1 -0.000007523 -0.000000873 -0.000000552 12 6 -0.000038702 -0.000008191 0.000000000 13 6 0.000017856 -0.000002586 -0.000029518 14 1 0.000011260 0.000000250 0.000000000 15 1 -0.000007523 -0.000000873 0.000000552 16 1 0.000001383 0.000001948 0.000006888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038702 RMS 0.000013396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025873 RMS 0.000006268 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04062 0.00459 0.00737 0.00928 0.01135 Eigenvalues --- 0.01541 0.02386 0.02564 0.03869 0.04035 Eigenvalues --- 0.04293 0.04573 0.05224 0.05370 0.05490 Eigenvalues --- 0.05722 0.05813 0.05833 0.06035 0.07186 Eigenvalues --- 0.07373 0.07593 0.08851 0.10575 0.11473 Eigenvalues --- 0.13904 0.15111 0.15252 0.34232 0.34811 Eigenvalues --- 0.34953 0.35049 0.35130 0.35223 0.35270 Eigenvalues --- 0.35524 0.35581 0.35681 0.35876 0.41686 Eigenvalues --- 0.45022 0.47052 Eigenvectors required to have negative eigenvalues: R4 R9 R5 R13 R3 1 0.56579 -0.56579 0.11380 0.11380 -0.11380 R12 D33 D1 D17 D39 1 -0.11380 -0.10814 -0.10814 -0.10814 -0.10814 Angle between quadratic step and forces= 62.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.16D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R2 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R3 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R4 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R5 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R6 2.06077 -0.00001 0.00000 -0.00004 -0.00004 2.06073 R7 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R8 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R9 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R10 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R11 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R12 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R13 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R14 2.06077 -0.00001 0.00000 -0.00004 -0.00004 2.06073 R15 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R16 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 A1 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A2 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A3 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A4 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A5 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A6 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A7 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A8 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A9 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A10 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A11 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A12 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A13 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A14 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A15 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A16 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A17 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A18 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A19 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A20 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A21 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A22 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A23 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A24 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A25 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A26 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A27 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A28 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A29 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A30 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 D1 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D2 0.39510 0.00000 0.00000 -0.00008 -0.00008 0.39502 D3 -0.72341 0.00000 0.00000 0.00006 0.00006 -0.72335 D4 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D5 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D6 -1.56685 0.00000 0.00000 -0.00005 -0.00005 -1.56690 D7 1.02834 0.00000 0.00000 0.00004 0.00004 1.02838 D8 -0.98135 0.00000 0.00000 0.00002 0.00002 -0.98133 D9 -3.09910 0.00000 0.00000 0.00001 0.00001 -3.09908 D10 -0.98135 0.00000 0.00000 0.00002 0.00002 -0.98133 D11 -2.99103 0.00000 0.00000 -0.00001 -0.00001 -2.99104 D12 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17439 D13 -3.09910 0.00000 0.00000 0.00001 0.00001 -3.09908 D14 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17439 D15 -0.94335 0.00000 0.00000 -0.00001 -0.00001 -0.94336 D16 0.72341 0.00000 0.00000 -0.00006 -0.00006 0.72335 D17 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D18 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D19 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 D20 -0.39510 0.00000 0.00000 0.00008 0.00008 -0.39502 D21 1.56685 0.00000 0.00000 0.00005 0.00005 1.56690 D22 0.94335 0.00000 0.00000 0.00001 0.00001 0.94336 D23 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17439 D24 3.09910 0.00000 0.00000 -0.00001 -0.00001 3.09908 D25 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17439 D26 2.99103 0.00000 0.00000 0.00001 0.00001 2.99104 D27 0.98135 0.00000 0.00000 -0.00002 -0.00002 0.98133 D28 3.09910 0.00000 0.00000 -0.00001 -0.00001 3.09908 D29 0.98135 0.00000 0.00000 -0.00002 -0.00002 0.98133 D30 -1.02834 0.00000 0.00000 -0.00004 -0.00004 -1.02838 D31 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D32 -1.56685 0.00000 0.00000 -0.00005 -0.00005 -1.56690 D33 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D34 0.39510 0.00000 0.00000 -0.00008 -0.00008 0.39502 D35 -0.72341 0.00000 0.00000 0.00006 0.00006 -0.72335 D36 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D37 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D38 0.72341 0.00000 0.00000 -0.00006 -0.00006 0.72335 D39 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D40 1.56685 0.00000 0.00000 0.00005 0.00005 1.56690 D41 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 D42 -0.39510 0.00000 0.00000 0.00008 0.00008 -0.39502 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.996747D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9674 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9674 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4753 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2565 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3943 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9669 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7513 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6483 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9152 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6515 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6515 -DE/DX = 0.0 ! ! A10 A(4,5,7) 117.9669 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.2565 -DE/DX = 0.0 ! ! A12 A(4,5,13) 103.6483 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4753 -DE/DX = 0.0 ! ! A14 A(7,5,13) 97.7513 -DE/DX = 0.0 ! ! A15 A(8,5,13) 102.3943 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3943 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7513 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6483 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4753 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2565 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9669 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9152 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6515 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6515 -DE/DX = 0.0 ! ! A25 A(5,13,12) 103.6483 -DE/DX = 0.0 ! ! A26 A(5,13,15) 97.7513 -DE/DX = 0.0 ! ! A27 A(5,13,16) 102.3943 -DE/DX = 0.0 ! ! A28 A(12,13,15) 117.9669 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.2565 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4753 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5864 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6377 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4483 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6029 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 65.1746 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -89.7742 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9193 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.2269 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5652 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.2269 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3731 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.2886 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5652 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.2886 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0497 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 41.4483 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -177.5864 -DE/DX = 0.0 ! ! D18 D(1,4,5,13) -65.1746 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -163.6029 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -22.6377 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 89.7742 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) 54.0497 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) -67.2886 -DE/DX = 0.0 ! ! D24 D(4,5,13,16) 177.5652 -DE/DX = 0.0 ! ! D25 D(7,5,13,12) -67.2886 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) 171.3731 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.2269 -DE/DX = 0.0 ! ! D28 D(8,5,13,12) 177.5652 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) 56.2269 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) -58.9193 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 65.1746 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -89.7742 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5864 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.6377 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4483 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6029 -DE/DX = 0.0 ! ! D37 D(9,12,13,5) -65.1746 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 41.4483 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -177.5864 -DE/DX = 0.0 ! ! D40 D(14,12,13,5) 89.7742 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -163.6029 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -22.6377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C6H10|IPM12|28-Nov -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.0034166587,0.9837173395,1.218418 8623|H,0.5277665682,1.2158355202,2.145296403|H,-1.0716642492,1.1342753 016,1.2995469428|C,0.6260477094,1.3136739972,0.|C,0.0034166587,0.98371 73395,-1.2184188623|H,1.7107976708,1.4256264578,0.|H,-1.0716642492,1.1 342753016,-1.2995469428|H,0.5277665682,1.2158355202,-2.145296403|C,-0. 0034166587,-0.9837173395,1.2184188623|H,-0.5277665682,-1.2158355202,2. 145296403|H,1.0716642492,-1.1342753016,1.2995469428|C,-0.6260477094,-1 .3136739972,0.|C,-0.0034166587,-0.9837173395,-1.2184188623|H,-1.710797 6708,-1.4256264578,0.|H,1.0716642492,-1.1342753016,-1.2995469428|H,-0. 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Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 28 19:26:48 2014.