Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1732. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\g) frequ\chair T S_SL freq.chk Default route: MaxDisk=10GB ----------------------------------------------- # freq=modredundant rhf/3-21g geom=connectivity ----------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97724 1.20638 -0.25662 C 1.41241 -0.00003 0.27758 H 1.30076 2.12578 0.19924 H 0.82326 1.27884 -1.31731 C 0.97721 -1.20635 -0.25676 H 1.80411 -0.00011 1.2796 H 1.30066 -2.12585 0.19896 H 0.82302 -1.27863 -1.31742 C -0.97721 -1.20635 0.25676 C -1.41241 -0.00003 -0.27758 H -1.30066 -2.12585 -0.19896 H -0.82302 -1.27863 1.31742 C -0.97724 1.20638 0.25662 H -1.80411 -0.00011 -1.2796 H -1.30076 2.12578 -0.19924 H -0.82326 1.27884 1.31731 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 5 9 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0057 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8898 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 101.8466 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8142 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 100.5566 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 96.439 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.5296 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.1789 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1775 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 119.0092 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.8907 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 101.8432 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8168 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.551 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4356 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 101.8432 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 100.551 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 96.4356 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 119.0092 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8907 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.8168 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 120.5296 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 118.1775 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.1789 calculate D2E/DX2 analytically ! ! A25 A(1,13,10) 101.8466 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5565 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.439 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 119.0057 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.8899 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8142 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7446 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.0508 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -35.8223 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 164.4839 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) 68.4553 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) -91.2386 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,10) -54.9399 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -177.8327 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 66.4225 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,10) -177.8327 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 59.2744 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -56.4704 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,10) 66.4225 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -56.4704 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -172.2152 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) -177.7442 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 35.809 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,9) -68.4625 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) -18.0501 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) -164.4968 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) 91.2316 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) 54.9569 calculate D2E/DX2 analytically ! ! D23 D(2,5,9,11) 177.8503 calculate D2E/DX2 analytically ! ! D24 D(2,5,9,12) -66.4043 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 177.8503 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -59.2563 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 56.4891 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -66.4043 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 56.4891 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 172.2345 calculate D2E/DX2 analytically ! ! D31 D(5,9,10,13) -68.4625 calculate D2E/DX2 analytically ! ! D32 D(5,9,10,14) 91.2316 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -177.7443 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -18.0501 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 35.809 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -164.4968 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,1) 68.4553 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) 177.7445 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) -35.8222 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,1) -91.2386 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 18.0507 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 164.4839 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977241 1.206379 -0.256622 2 6 0 1.412406 -0.000034 0.277584 3 1 0 1.300764 2.125784 0.199241 4 1 0 0.823264 1.278842 -1.317308 5 6 0 0.977205 -1.206350 -0.256756 6 1 0 1.804112 -0.000114 1.279604 7 1 0 1.300655 -2.125852 0.198956 8 1 0 0.823016 -1.278634 -1.317416 9 6 0 -0.977205 -1.206350 0.256756 10 6 0 -1.412406 -0.000034 -0.277584 11 1 0 -1.300656 -2.125852 -0.198956 12 1 0 -0.823016 -1.278634 1.317416 13 6 0 -0.977241 1.206379 0.256622 14 1 0 -1.804112 -0.000114 -1.279603 15 1 0 -1.300763 2.125784 -0.199241 16 1 0 -0.823263 1.278843 1.317308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389308 0.000000 3 H 1.076004 2.130189 0.000000 4 H 1.074251 2.127509 1.801454 0.000000 5 C 2.412729 1.389287 3.378719 2.706409 0.000000 6 H 2.121163 1.075861 2.437209 3.056427 2.121128 7 H 3.378744 2.130205 4.251636 3.757512 1.076001 8 H 2.706355 2.127492 3.757466 2.557476 1.074243 9 C 3.147170 2.676915 4.036777 3.448992 2.020746 10 C 2.676992 2.878849 3.479620 2.777548 2.676915 11 H 4.036818 3.479497 5.000236 4.165776 2.457127 12 H 3.448740 2.777261 4.165431 4.024014 2.392496 13 C 2.020747 2.676992 2.457215 2.392556 3.147170 14 H 3.199694 3.573628 4.043102 2.922371 3.199523 15 H 2.457214 3.479619 2.631868 2.545363 4.036776 16 H 2.392555 2.777547 2.545363 3.106807 3.448992 6 7 8 9 10 6 H 0.000000 7 H 2.437218 0.000000 8 H 3.056415 1.801472 0.000000 9 C 3.199523 2.457127 2.392496 0.000000 10 C 3.573629 3.479496 2.777261 1.389287 0.000000 11 H 4.042831 2.631569 2.545332 1.076001 2.130205 12 H 2.921959 2.545331 3.106728 1.074243 2.127492 13 C 3.199694 4.036818 3.448740 2.412729 1.389308 14 H 4.423666 4.042830 2.921959 2.121127 1.075860 15 H 4.043102 5.000235 4.165431 3.378719 2.130189 16 H 2.922371 4.165776 4.024015 2.706410 2.127509 11 12 13 14 15 11 H 0.000000 12 H 1.801472 0.000000 13 C 3.378744 2.706355 0.000000 14 H 2.437217 3.056415 2.121162 0.000000 15 H 4.251636 3.757466 1.076003 2.437208 0.000000 16 H 3.757514 2.557477 1.074251 3.056426 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977243 1.206378 -0.256622 2 6 0 1.412406 -0.000036 0.277584 3 1 0 1.300767 2.125782 0.199241 4 1 0 0.823266 1.278841 -1.317308 5 6 0 0.977203 -1.206351 -0.256756 6 1 0 1.804112 -0.000116 1.279604 7 1 0 1.300652 -2.125854 0.198956 8 1 0 0.823014 -1.278635 -1.317416 9 6 0 -0.977207 -1.206348 0.256756 10 6 0 -1.412406 -0.000032 -0.277584 11 1 0 -1.300659 -2.125850 -0.198956 12 1 0 -0.823018 -1.278633 1.317416 13 6 0 -0.977239 1.206381 0.256622 14 1 0 -1.804112 -0.000111 -1.279603 15 1 0 -1.300760 2.125786 -0.199241 16 1 0 -0.823261 1.278844 1.317308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895544 4.0334716 2.4711586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7447577268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322319 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.54D-12 7.75D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.23D-12 3.18D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 7.88D-08. InvSVY: IOpt=1 It= 1 EMax= 9.19D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03221 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00060 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372892 0.438472 0.387630 0.397060 -0.112718 -0.042395 2 C 0.438472 5.303581 -0.044488 -0.049698 0.438496 0.407692 3 H 0.387630 -0.044488 0.471791 -0.024087 0.003382 -0.002380 4 H 0.397060 -0.049698 -0.024087 0.474377 0.000558 0.002274 5 C -0.112718 0.438496 0.003382 0.000558 5.372955 -0.042401 6 H -0.042395 0.407692 -0.002380 0.002274 -0.042401 0.468774 7 H 0.003382 -0.044484 -0.000062 -0.000042 0.387631 -0.002379 8 H 0.000559 -0.049699 -0.000042 0.001850 0.397064 0.002274 9 C -0.018447 -0.055778 0.000187 0.000460 0.093309 0.000218 10 C -0.055768 -0.052704 0.001084 -0.006374 -0.055778 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010549 -0.000016 12 H 0.000460 -0.006378 -0.000011 -0.000005 -0.020979 0.000397 13 C 0.093367 -0.055768 -0.010547 -0.020976 -0.018447 0.000219 14 H 0.000219 0.000010 -0.000016 0.000397 0.000218 0.000004 15 H -0.010547 0.001084 -0.000291 -0.000563 0.000187 -0.000016 16 H -0.020976 -0.006374 -0.000563 0.000957 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000559 -0.018447 -0.055768 0.000187 0.000460 2 C -0.044484 -0.049699 -0.055778 -0.052704 0.001084 -0.006378 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001850 0.000460 -0.006374 -0.000011 -0.000005 5 C 0.387631 0.397064 0.093309 -0.055778 -0.010549 -0.020979 6 H -0.002379 0.002274 0.000218 0.000010 -0.000016 0.000397 7 H 0.471772 -0.024083 -0.010549 0.001084 -0.000292 -0.000563 8 H -0.024083 0.474367 -0.020979 -0.006378 -0.000563 0.000958 9 C -0.010549 -0.020979 5.372955 0.438496 0.387631 0.397064 10 C 0.001084 -0.006378 0.438496 5.303581 -0.044484 -0.049699 11 H -0.000292 -0.000563 0.387631 -0.044484 0.471772 -0.024083 12 H -0.000563 0.000958 0.397064 -0.049699 -0.024083 0.474367 13 C 0.000187 0.000460 -0.112718 0.438472 0.003382 0.000559 14 H -0.000016 0.000397 -0.042401 0.407692 -0.002379 0.002274 15 H 0.000000 -0.000011 0.003382 -0.044488 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000558 -0.049698 -0.000042 0.001850 13 14 15 16 1 C 0.093367 0.000219 -0.010547 -0.020976 2 C -0.055768 0.000010 0.001084 -0.006374 3 H -0.010547 -0.000016 -0.000291 -0.000563 4 H -0.020976 0.000397 -0.000563 0.000957 5 C -0.018447 0.000218 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112718 -0.042401 0.003382 0.000558 10 C 0.438472 0.407692 -0.044488 -0.049698 11 H 0.003382 -0.002379 -0.000062 -0.000042 12 H 0.000559 0.002274 -0.000042 0.001850 13 C 5.372891 -0.042395 0.387630 0.397060 14 H -0.042395 0.468774 -0.002380 0.002274 15 H 0.387630 -0.002380 0.471791 -0.024087 16 H 0.397060 0.002274 -0.024087 0.474377 Mulliken charges: 1 1 C -0.433378 2 C -0.225049 3 H 0.218412 4 H 0.223822 5 C -0.433388 6 H 0.207327 7 H 0.218424 8 H 0.223830 9 C -0.433388 10 C -0.225050 11 H 0.218424 12 H 0.223830 13 C -0.433378 14 H 0.207327 15 H 0.218412 16 H 0.223822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017722 5 C 0.008866 9 C 0.008866 10 C -0.017722 13 C 0.008856 APT charges: 1 1 C 0.084241 2 C -0.212414 3 H 0.017982 4 H -0.009717 5 C 0.084217 6 H 0.027391 7 H 0.018007 8 H -0.009707 9 C 0.084218 10 C -0.212415 11 H 0.018007 12 H -0.009707 13 C 0.084241 14 H 0.027391 15 H 0.017982 16 H -0.009717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092506 2 C -0.185024 5 C 0.092518 9 C 0.092518 10 C -0.185024 13 C 0.092506 Electronic spatial extent (au): = 569.9674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0021 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6981 YYYY= -308.3066 ZZZZ= -86.4893 XXXY= 0.0001 XXXZ= 13.2312 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6495 ZZZY= 0.0000 XXYY= -111.5106 XXZZ= -73.4667 YYZZ= -68.8261 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317447577268D+02 E-N=-1.001829483587D+03 KE= 2.312256888285D+02 Exact polarizability: 64.156 0.000 70.959 5.794 0.000 49.769 Approx polarizability: 63.855 0.000 69.212 7.389 0.000 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8885 0.0006 0.0006 0.0007 2.1923 5.8273 Low frequencies --- 8.4519 209.6394 395.8801 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0394346 2.5533664 0.4529865 Diagonal vibrational hyperpolarizability: -0.0001111 0.0085989 -0.0000130 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 A A A Frequencies -- -817.8885 209.6394 395.8801 Red. masses -- 9.8848 2.2192 6.7692 Frc consts -- 3.8959 0.0575 0.6250 IR Inten -- 5.8302 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9701 Depolar (P) -- 0.2275 0.4348 0.3828 Depolar (U) -- 0.3707 0.6061 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1608 421.9359 496.9463 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3640 0.0000 Raman Activ -- 17.2355 0.0001 3.8875 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9353 574.7024 876.1727 Red. masses -- 1.5776 2.6356 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5206 Raman Activ -- 0.0000 36.1790 0.0000 Depolar (P) -- 0.7497 0.7495 0.7222 Depolar (U) -- 0.8570 0.8568 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 4 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6024 905.2628 909.6180 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0006 30.1257 0.0000 Raman Activ -- 9.7565 0.0000 0.7362 Depolar (P) -- 0.7227 0.5110 0.7500 Depolar (U) -- 0.8390 0.6763 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 4 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 5 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 12 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0813 1087.1258 1097.1554 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9038 IR Inten -- 3.5101 0.0000 38.4060 Raman Activ -- 0.0000 36.3176 0.0000 Depolar (P) -- 0.3709 0.1277 0.7355 Depolar (U) -- 0.5411 0.2265 0.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 4 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 5 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 7 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 8 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 9 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 12 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 13 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 14 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 15 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3573 1135.2370 1137.1294 Red. masses -- 1.0525 1.7013 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0001 4.3495 2.7745 Raman Activ -- 3.5506 0.0000 0.0000 Depolar (P) -- 0.7500 0.7260 0.0805 Depolar (U) -- 0.8571 0.8412 0.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 4 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8589 1221.8253 1247.2697 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9702 12.5441 7.7204 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.0175 1367.9099 1391.3937 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2123 2.9457 0.0000 Raman Activ -- 0.0000 0.0000 23.8398 Depolar (P) -- 0.7499 0.5438 0.2107 Depolar (U) -- 0.8571 0.7045 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9834 1414.2465 1575.2744 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1245 0.0009 0.0000 Depolar (P) -- 0.7500 0.7500 0.3164 Depolar (U) -- 0.8571 0.8571 0.4807 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9810 1677.6998 1679.4333 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4853 Raman Activ -- 18.3055 0.0000 0.0000 Depolar (P) -- 0.7500 0.2849 0.7498 Depolar (U) -- 0.8571 0.4435 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 3 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 4 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 11 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7054 1731.9501 3299.1156 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0279 4.4457 6.8005 IR Inten -- 0.0000 0.0000 18.9596 Raman Activ -- 18.7653 3.3495 0.0649 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.33 0.17 4 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 5 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.10 -0.31 0.16 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.24 9 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.10 0.31 0.16 12 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 13 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 34 35 36 A A A Frequencies -- 3299.6207 3303.9072 3305.9896 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0249 0.0029 42.1596 Raman Activ -- 48.5958 148.5912 0.0085 Depolar (P) -- 0.7500 0.2704 0.3997 Depolar (U) -- 0.8571 0.4257 0.5711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.10 0.31 0.16 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 4 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 0.05 -0.02 0.33 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 7 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.33 0.04 0.01 0.23 -0.06 -0.02 -0.34 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 12 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.34 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.10 -0.31 0.16 0.10 -0.30 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7713 3319.3658 3372.4076 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6188 0.0001 6.2133 Raman Activ -- 0.0006 320.6218 0.0041 Depolar (P) -- 0.1443 0.1409 0.6092 Depolar (U) -- 0.2522 0.2470 0.7571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 4 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0280 3378.4086 3382.9220 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0002 0.0020 43.3170 Raman Activ -- 124.7126 93.3384 0.0039 Depolar (P) -- 0.6441 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.09 0.28 0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 4 1 0.06 -0.03 0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.37 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.10 -0.29 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 12 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 0.28 -0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 0.06 0.03 0.38 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 393.22798 447.44116 730.32188 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22026 0.19358 0.11860 Rotational constants (GHZ): 4.58955 4.03347 2.47116 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.3 (Joules/Mol) 95.76848 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.58 603.08 607.07 714.99 (Kelvin) 759.58 826.87 1260.62 1261.23 1302.47 1308.74 1466.23 1564.13 1578.56 1593.24 1633.35 1636.07 1675.97 1757.93 1794.54 1822.95 1968.11 2001.90 2031.53 2034.78 2266.47 2310.65 2413.83 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.58 4772.09 4775.82 4852.14 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818902D-57 -57.086768 -131.447141 Total V=0 0.129399D+14 13.111933 30.191340 Vib (Bot) 0.218344D-69 -69.660859 -160.400056 Vib (Bot) 1 0.947556D+00 -0.023395 -0.053870 Vib (Bot) 2 0.451582D+00 -0.345264 -0.794999 Vib (Bot) 3 0.419176D+00 -0.377604 -0.869466 Vib (Bot) 4 0.415535D+00 -0.381392 -0.878187 Vib (Bot) 5 0.331621D+00 -0.479357 -1.103761 Vib (Bot) 6 0.303515D+00 -0.517820 -1.192324 Vib (Bot) 7 0.266555D+00 -0.574213 -1.322174 Vib (V=0) 0.345018D+01 0.537841 1.238426 Vib (V=0) 1 0.157138D+01 0.196282 0.451956 Vib (V=0) 2 0.117374D+01 0.069572 0.160196 Vib (V=0) 3 0.115246D+01 0.061627 0.141901 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035394 0.081498 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128320D+06 5.108294 11.762281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038753 -0.000051451 0.000012966 2 6 0.000024252 -0.000002039 0.000015645 3 1 0.000015825 -0.000015404 -0.000004356 4 1 -0.000010340 -0.000026252 0.000007489 5 6 -0.000031151 0.000054272 0.000013231 6 1 -0.000004315 0.000001948 0.000000412 7 1 0.000021753 0.000016284 -0.000005218 8 1 -0.000003339 0.000022591 0.000003013 9 6 0.000031009 0.000054136 -0.000013302 10 6 -0.000024029 -0.000001967 -0.000014941 11 1 -0.000021615 0.000016440 0.000005307 12 1 0.000003347 0.000022583 -0.000003021 13 6 0.000039029 -0.000051463 -0.000012776 14 1 0.000004070 0.000001959 -0.000001042 15 1 -0.000015978 -0.000015252 0.000004226 16 1 0.000010233 -0.000026387 -0.000007634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054272 RMS 0.000022274 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074688 RMS 0.000021418 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06712 0.06837 0.07152 0.08317 Eigenvalues --- 0.08361 0.08699 0.10402 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18074 0.36646 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47151 Eigenvalues --- 0.51463 0.54386 Eigenvalue 1 is -7.45D-02 should be greater than 0.000000 Eigenvector: R4 R9 R13 R1 R5 1 0.55171 -0.55167 -0.14749 -0.14749 0.14748 R10 D16 D33 D38 D1 1 0.14748 -0.11264 -0.11264 -0.11262 -0.11262 Angle between quadratic step and forces= 65.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038644 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 -0.00007 0.00000 -0.00004 -0.00004 2.62537 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R4 3.81866 -0.00003 0.00000 -0.00073 -0.00073 3.81793 R5 2.62537 -0.00007 0.00000 -0.00007 -0.00007 2.62530 R6 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81866 -0.00001 0.00000 -0.00046 -0.00046 3.81819 R10 2.62537 -0.00007 0.00000 -0.00007 -0.00007 2.62530 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R13 2.62541 -0.00007 0.00000 -0.00004 -0.00004 2.62537 R14 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.07704 -0.00003 0.00000 0.00003 0.00003 2.07707 A2 2.07502 0.00001 0.00000 -0.00029 -0.00029 2.07473 A3 1.77756 0.00002 0.00000 0.00009 0.00009 1.77764 A4 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A5 1.75504 0.00001 0.00000 0.00024 0.00024 1.75529 A6 1.68318 -0.00002 0.00000 0.00001 0.00001 1.68318 A7 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A8 2.06261 0.00001 0.00000 0.00021 0.00021 2.06282 A9 2.06259 0.00002 0.00000 0.00025 0.00025 2.06283 A10 2.07710 -0.00003 0.00000 -0.00002 -0.00002 2.07708 A11 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07476 A12 1.77750 0.00001 0.00000 0.00010 0.00010 1.77760 A13 1.98648 0.00001 0.00000 0.00004 0.00004 1.98652 A14 1.75495 0.00002 0.00000 0.00034 0.00034 1.75528 A15 1.68312 -0.00001 0.00000 0.00002 0.00002 1.68314 A16 1.77750 0.00001 0.00000 0.00010 0.00010 1.77760 A17 1.75495 0.00002 0.00000 0.00034 0.00034 1.75528 A18 1.68312 -0.00001 0.00000 0.00002 0.00002 1.68314 A19 2.07710 -0.00003 0.00000 -0.00002 -0.00002 2.07708 A20 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07476 A21 1.98648 0.00001 0.00000 0.00004 0.00004 1.98652 A22 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A23 2.06259 0.00002 0.00000 0.00025 0.00025 2.06283 A24 2.06261 0.00001 0.00000 0.00021 0.00021 2.06282 A25 1.77756 0.00002 0.00000 0.00009 0.00009 1.77764 A26 1.75504 0.00001 0.00000 0.00024 0.00024 1.75529 A27 1.68318 -0.00002 0.00000 0.00001 0.00001 1.68318 A28 2.07704 -0.00003 0.00000 0.00002 0.00002 2.07707 A29 2.07502 0.00001 0.00000 -0.00029 -0.00029 2.07473 A30 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 3.10223 0.00001 0.00000 0.00048 0.00048 3.10271 D2 0.31505 0.00001 0.00000 0.00054 0.00054 0.31559 D3 -0.62522 0.00000 0.00000 0.00016 0.00016 -0.62505 D4 2.87079 0.00000 0.00000 0.00023 0.00023 2.87101 D5 1.19477 -0.00001 0.00000 0.00012 0.00012 1.19489 D6 -1.59241 -0.00001 0.00000 0.00018 0.00018 -1.59223 D7 -0.95888 -0.00003 0.00000 -0.00062 -0.00062 -0.95950 D8 -3.10377 -0.00001 0.00000 -0.00077 -0.00077 -3.10453 D9 1.15929 -0.00002 0.00000 -0.00090 -0.00090 1.15839 D10 -3.10377 -0.00001 0.00000 -0.00077 -0.00077 -3.10453 D11 1.03453 0.00000 0.00000 -0.00091 -0.00091 1.03362 D12 -0.98559 -0.00001 0.00000 -0.00105 -0.00105 -0.98664 D13 1.15929 -0.00002 0.00000 -0.00090 -0.00090 1.15839 D14 -0.98559 -0.00001 0.00000 -0.00105 -0.00105 -0.98664 D15 -3.00572 -0.00002 0.00000 -0.00118 -0.00118 -3.00690 D16 -3.10222 -0.00001 0.00000 -0.00043 -0.00043 -3.10266 D17 0.62499 0.00001 0.00000 0.00002 0.00002 0.62501 D18 -1.19490 0.00001 0.00000 0.00004 0.00004 -1.19486 D19 -0.31503 -0.00001 0.00000 -0.00050 -0.00050 -0.31554 D20 -2.87101 0.00000 0.00000 -0.00005 -0.00005 -2.87106 D21 1.59229 0.00001 0.00000 -0.00003 -0.00003 1.59226 D22 0.95918 0.00003 0.00000 0.00032 0.00032 0.95950 D23 3.10407 0.00001 0.00000 0.00046 0.00046 3.10454 D24 -1.15897 0.00002 0.00000 0.00058 0.00058 -1.15839 D25 3.10407 0.00001 0.00000 0.00046 0.00046 3.10454 D26 -1.03422 -0.00001 0.00000 0.00061 0.00061 -1.03361 D27 0.98592 0.00000 0.00000 0.00072 0.00072 0.98664 D28 -1.15897 0.00002 0.00000 0.00058 0.00058 -1.15839 D29 0.98592 0.00000 0.00000 0.00072 0.00072 0.98664 D30 3.00606 0.00002 0.00000 0.00084 0.00084 3.00690 D31 -1.19490 0.00001 0.00000 0.00004 0.00004 -1.19486 D32 1.59229 0.00001 0.00000 -0.00003 -0.00003 1.59226 D33 -3.10222 -0.00001 0.00000 -0.00043 -0.00043 -3.10266 D34 -0.31503 -0.00001 0.00000 -0.00050 -0.00050 -0.31554 D35 0.62499 0.00001 0.00000 0.00002 0.00002 0.62501 D36 -2.87101 0.00000 0.00000 -0.00005 -0.00005 -2.87106 D37 1.19477 -0.00001 0.00000 0.00012 0.00012 1.19489 D38 3.10223 0.00001 0.00000 0.00048 0.00048 3.10271 D39 -0.62522 0.00000 0.00000 0.00016 0.00016 -0.62505 D40 -1.59241 -0.00001 0.00000 0.00018 0.00018 -1.59223 D41 0.31504 0.00001 0.00000 0.00055 0.00055 0.31559 D42 2.87079 0.00000 0.00000 0.00022 0.00022 2.87101 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-1.611114D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0207 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0057 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8898 -DE/DX = 0.0 ! ! A3 A(2,1,13) 101.8466 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8142 -DE/DX = 0.0 ! ! A5 A(3,1,13) 100.5566 -DE/DX = 0.0 ! ! A6 A(4,1,13) 96.439 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.5296 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.1789 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1775 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.0092 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8907 -DE/DX = 0.0 ! ! A12 A(2,5,9) 101.8432 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8168 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.551 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4356 -DE/DX = 0.0 ! ! A16 A(5,9,10) 101.8432 -DE/DX = 0.0 ! ! A17 A(5,9,11) 100.551 -DE/DX = 0.0 ! ! A18 A(5,9,12) 96.4356 -DE/DX = 0.0 ! ! A19 A(10,9,11) 119.0092 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8907 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.8168 -DE/DX = 0.0 ! ! A22 A(9,10,13) 120.5296 -DE/DX = 0.0 ! ! A23 A(9,10,14) 118.1775 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.1789 -DE/DX = 0.0 ! ! A25 A(1,13,10) 101.8466 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5565 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.439 -DE/DX = 0.0 ! ! A28 A(10,13,15) 119.0057 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.8899 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7446 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0508 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -35.8223 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 164.4839 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 68.4553 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) -91.2386 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) -54.9399 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -177.8327 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 66.4225 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) -177.8327 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 59.2744 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -56.4704 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) 66.4225 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -56.4704 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -172.2152 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -177.7442 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 35.809 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) -68.4625 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -18.0501 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -164.4968 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) 91.2316 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) 54.9569 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) 177.8503 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) -66.4043 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 177.8503 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -59.2563 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 56.4891 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -66.4043 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 56.4891 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 172.2345 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) -68.4625 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) 91.2316 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.7443 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -18.0501 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 35.809 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -164.4968 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) 68.4553 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.7445 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -35.8222 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) -91.2386 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 18.0507 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 164.4839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RHF|3-21G|C6H10|IR511|02-Dec-2013| 0||# freq=modredundant rhf/3-21g geom=connectivity||Title Card Require d||0,1|C,0.977241,1.206379,-0.256622|C,1.412406,-0.000034,0.277584|H,1 .300764,2.125784,0.199241|H,0.823264,1.278842,-1.317308|C,0.977205,-1. 20635,-0.256756|H,1.804112,-0.000114,1.279604|H,1.300655,-2.125852,0.1 98956|H,0.823016,-1.278634,-1.317416|C,-0.977205,-1.20635,0.256756|C,- 1.412406,-0.000034,-0.277584|H,-1.300656,-2.125852,-0.198956|H,-0.8230 16,-1.278634,1.317416|C,-0.977241,1.206379,0.256622|H,-1.804112,-0.000 114,-1.279603|H,-1.300763,2.125784,-0.199241|H,-0.823263,1.278843,1.31 7308||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=5.391e-0 09|RMSF=2.227e-005|ZeroPoint=0.1526168|Thermal=0.1579766|Dipole=-0.000 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:40:24 2013.