Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2014 ****************************************** %chk=C:\G09W\Scratch\thursday\New folder\chair optimization d frequency 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 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=9,16=1,25=1,30=1,71=2,75=-5,140=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 0.00004 1.01036 1.20637 H 0.52309 1.20744 2.1258 H -1.06498 1.13085 1.27879 C 0.6273 1.29555 -0.00002 C -0.00004 1.01037 -1.20635 H 1.69596 1.41985 -0.00007 H -1.06506 1.13077 -1.27868 H 0.52294 1.20744 -2.12583 C -0.00004 -1.01036 1.20637 H -0.52309 -1.20744 2.1258 H 1.06498 -1.13085 1.27879 C -0.6273 -1.29555 -0.00002 C 0.00004 -1.01037 -1.20635 H -1.69596 -1.41985 -0.00007 H 1.06506 -1.13077 -1.27868 H -0.52294 -1.20744 -2.12583 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C5 Dist= 3.82D+00. The following ModRedundant input section has been read: B 5 13 D B 1 9 D 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) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 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) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 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) 113.8144 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0064 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5552 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8901 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4379 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8468 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.529 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.179 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1777 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.8902 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 119.0082 calculate D2E/DX2 analytically ! ! A12 A(4,5,13) 101.8444 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 96.4369 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 100.5521 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5552 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4379 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8468 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8144 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0064 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8901 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.529 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.179 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1777 calculate D2E/DX2 analytically ! ! A25 A(5,13,12) 101.8444 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 96.4369 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 100.5521 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.8902 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 119.0082 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8162 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7442 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0512 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8204 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4866 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 68.456 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -91.237 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2694 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.475 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8374 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.475 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2194 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.4182 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8374 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.4182 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9441 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 35.8143 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -177.743 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,13) -68.4595 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -164.4925 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -18.0498 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,13) 91.2338 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,12) 54.953 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) -66.4085 calculate D2E/DX2 analytically ! ! D24 D(4,5,13,16) 177.8461 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,12) -66.4085 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) 172.2301 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) 56.4847 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,12) 177.8461 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) 56.4847 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) -59.2607 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 68.456 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -91.237 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7442 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 18.0512 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.8204 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 164.4866 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,5) -68.4595 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 35.8143 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -177.743 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,5) 91.2338 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -164.4925 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -18.0498 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 0.000036 1.010357 1.206366 2 1 0 0.523089 1.207444 2.125797 3 1 0 -1.064977 1.130847 1.278790 4 6 0 0.627302 1.295552 -0.000018 5 6 0 -0.000036 1.010371 -1.206351 6 1 0 1.695959 1.419851 -0.000065 7 1 0 -1.065060 1.130765 -1.278676 8 1 0 0.522938 1.207438 -2.125830 9 6 0 -0.000036 -1.010357 1.206366 10 1 0 -0.523089 -1.207444 2.125797 11 1 0 1.064977 -1.130847 1.278790 12 6 0 -0.627302 -1.295552 -0.000018 13 6 0 0.000036 -1.010371 -1.206351 14 1 0 -1.695959 -1.419851 -0.000065 15 1 0 1.065060 -1.130765 -1.278676 16 1 0 -0.522938 -1.207438 -2.125830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801455 0.000000 4 C 1.389302 2.130191 2.127507 0.000000 5 C 2.412717 3.378714 2.706389 1.389288 0.000000 6 H 2.121159 2.437218 3.056429 1.075862 2.121131 7 H 2.706356 3.757464 2.557466 2.127489 1.074245 8 H 3.378727 4.251627 3.757496 2.130195 1.076001 9 C 2.020714 2.457164 2.392509 2.676963 3.147149 10 H 2.457164 2.631762 2.545323 3.479580 4.036768 11 H 2.392509 2.545323 3.106761 2.777467 3.448912 12 C 2.676963 3.479580 2.777467 2.878863 2.676935 13 C 3.147149 4.036768 3.448912 2.676935 2.020742 14 H 3.199654 4.043036 2.922271 3.573647 3.199572 15 H 3.448784 4.165500 4.024000 2.777339 2.392514 16 H 4.036787 5.000216 4.165672 3.479524 2.457142 6 7 8 9 10 6 H 0.000000 7 H 3.056410 0.000000 8 H 2.437206 1.801468 0.000000 9 C 3.199654 3.448784 4.036787 0.000000 10 H 4.043036 4.165500 5.000216 1.076002 0.000000 11 H 2.922271 4.024000 4.165672 1.074251 1.801455 12 C 3.573647 2.777339 3.479524 1.389302 2.130191 13 C 3.199572 2.392514 2.457142 2.412717 3.378714 14 H 4.423688 2.922075 4.042898 2.121159 2.437218 15 H 2.922075 3.106755 2.545341 2.706356 3.757464 16 H 4.042898 2.545341 2.631631 3.378727 4.251627 11 12 13 14 15 11 H 0.000000 12 C 2.127507 0.000000 13 C 2.706389 1.389288 0.000000 14 H 3.056429 1.075862 2.121131 0.000000 15 H 2.557466 2.127489 1.074245 3.056410 0.000000 16 H 3.757496 2.130195 1.076001 2.437206 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000036 1.010357 1.206366 2 1 0 0.523089 1.207444 2.125797 3 1 0 -1.064977 1.130847 1.278790 4 6 0 0.627302 1.295552 -0.000018 5 6 0 -0.000036 1.010371 -1.206351 6 1 0 1.695959 1.419851 -0.000065 7 1 0 -1.065060 1.130765 -1.278676 8 1 0 0.522938 1.207438 -2.125830 9 6 0 -0.000036 -1.010357 1.206366 10 1 0 -0.523089 -1.207444 2.125797 11 1 0 1.064977 -1.130847 1.278790 12 6 0 -0.627302 -1.295552 -0.000018 13 6 0 0.000036 -1.010371 -1.206351 14 1 0 -1.695959 -1.419851 -0.000065 15 1 0 1.065060 -1.130765 -1.278676 16 1 0 -0.522938 -1.207438 -2.125830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895949 4.0334880 2.4711730 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453409852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.619322326 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.46D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 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= 8.38D-12 7.57D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.21D-12 3.16D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 7.86D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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= 1.42D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.65D-02 9.95D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.68D-03 1.53D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.13D-05 1.71D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.23D-06 2.10D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.39D-08 2.90D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.16D-10 2.19D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 9.00D-13 1.38D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 6.03D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 170 with 27 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -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 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 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 -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372922 0.387630 0.397061 0.438471 -0.112722 -0.042396 2 H 0.387630 0.471788 -0.024086 -0.044486 0.003382 -0.002380 3 H 0.397061 -0.024086 0.474376 -0.049697 0.000558 0.002274 4 C 0.438471 -0.044486 -0.049697 5.303584 0.438493 0.407693 5 C -0.112722 0.003382 0.000558 0.438493 5.372946 -0.042400 6 H -0.042396 -0.002380 0.002274 0.407693 -0.042400 0.468774 7 H 0.000558 -0.000042 0.001850 -0.049699 0.397064 0.002274 8 H 0.003382 -0.000062 -0.000042 -0.044485 0.387631 -0.002379 9 C 0.093360 -0.010549 -0.020979 -0.055773 -0.018448 0.000219 10 H -0.010549 -0.000291 -0.000563 0.001084 0.000187 -0.000016 11 H -0.020979 -0.000563 0.000957 -0.006375 0.000460 0.000397 12 C -0.055773 0.001084 -0.006375 -0.052702 -0.055775 0.000010 13 C -0.018448 0.000187 0.000460 -0.055775 0.093317 0.000218 14 H 0.000219 -0.000016 0.000397 0.000010 0.000218 0.000004 15 H 0.000460 -0.000011 -0.000005 -0.006377 -0.020978 0.000397 16 H 0.000187 0.000000 -0.000011 0.001084 -0.010548 -0.000016 7 8 9 10 11 12 1 C 0.000558 0.003382 0.093360 -0.010549 -0.020979 -0.055773 2 H -0.000042 -0.000062 -0.010549 -0.000291 -0.000563 0.001084 3 H 0.001850 -0.000042 -0.020979 -0.000563 0.000957 -0.006375 4 C -0.049699 -0.044485 -0.055773 0.001084 -0.006375 -0.052702 5 C 0.397064 0.387631 -0.018448 0.000187 0.000460 -0.055775 6 H 0.002274 -0.002379 0.000219 -0.000016 0.000397 0.000010 7 H 0.474370 -0.024084 0.000460 -0.000011 -0.000005 -0.006377 8 H -0.024084 0.471778 0.000187 0.000000 -0.000011 0.001084 9 C 0.000460 0.000187 5.372922 0.387630 0.397061 0.438471 10 H -0.000011 0.000000 0.387630 0.471788 -0.024086 -0.044486 11 H -0.000005 -0.000011 0.397061 -0.024086 0.474376 -0.049697 12 C -0.006377 0.001084 0.438471 -0.044486 -0.049697 5.303584 13 C -0.020978 -0.010548 -0.112722 0.003382 0.000558 0.438493 14 H 0.000397 -0.000016 -0.042396 -0.002380 0.002274 0.407693 15 H 0.000957 -0.000563 0.000558 -0.000042 0.001850 -0.049699 16 H -0.000563 -0.000291 0.003382 -0.000062 -0.000042 -0.044485 13 14 15 16 1 C -0.018448 0.000219 0.000460 0.000187 2 H 0.000187 -0.000016 -0.000011 0.000000 3 H 0.000460 0.000397 -0.000005 -0.000011 4 C -0.055775 0.000010 -0.006377 0.001084 5 C 0.093317 0.000218 -0.020978 -0.010548 6 H 0.000218 0.000004 0.000397 -0.000016 7 H -0.020978 0.000397 0.000957 -0.000563 8 H -0.010548 -0.000016 -0.000563 -0.000291 9 C -0.112722 -0.042396 0.000558 0.003382 10 H 0.003382 -0.002380 -0.000042 -0.000062 11 H 0.000558 0.002274 0.001850 -0.000042 12 C 0.438493 0.407693 -0.049699 -0.044485 13 C 5.372946 -0.042400 0.397064 0.387631 14 H -0.042400 0.468774 0.002274 -0.002379 15 H 0.397064 0.002274 0.474370 -0.024084 16 H 0.387631 -0.002379 -0.024084 0.471778 Mulliken charges: 1 1 C -0.433384 2 H 0.218415 3 H 0.223825 4 C -0.225048 5 C -0.433385 6 H 0.207327 7 H 0.223828 8 H 0.218421 9 C -0.433384 10 H 0.218415 11 H 0.223825 12 C -0.225048 13 C -0.433385 14 H 0.207327 15 H 0.223828 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017721 5 C 0.008864 9 C 0.008857 12 C -0.017721 13 C 0.008864 APT charges: 1 1 C 0.084237 2 H 0.017986 3 H -0.009715 4 C -0.212417 5 C 0.084225 6 H 0.027392 7 H -0.009709 8 H 0.018002 9 C 0.084237 10 H 0.017986 11 H -0.009715 12 C -0.212417 13 C 0.084225 14 H 0.027392 15 H -0.009709 16 H 0.018002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092507 4 C -0.185025 5 C 0.092517 9 C 0.092507 12 C -0.185025 13 C 0.092517 Electronic spatial extent (au): = 569.9647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3655 YY= -44.8881 ZZ= -35.6387 XY= -0.0802 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5986 YY= -5.9240 ZZ= 3.3254 XY= -0.0802 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7098 YYYY= -393.4492 ZZZZ= -308.3048 XXXY= -29.5234 XXXZ= 0.0000 YYYX= -34.8355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9796 XXZZ= -69.6024 YYZZ= -110.7338 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9824 N-N= 2.317453409852D+02 E-N=-1.001830679824D+03 KE= 2.312257343055D+02 Symmetry A KE= 1.160242613321D+02 Symmetry B KE= 1.152014729734D+02 Exact polarizability: 53.545 8.581 60.380 0.000 0.000 70.958 Approx polarizability: 50.670 10.853 59.064 0.000 0.000 69.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8836 0.0002 0.0007 0.0010 2.1985 5.6924 Low frequencies --- 8.2680 209.6322 395.8884 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0180253 7.4747364 2.5533832 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0065290 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 -- -817.8836 209.6322 395.8884 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8313 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9665 Depolar (P) -- 0.2443 0.3144 0.3829 Depolar (U) -- 0.3927 0.4784 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.43 -0.07 0.16 0.00 0.03 0.04 0.33 0.00 2 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 0.05 0.24 0.01 3 1 0.00 -0.21 -0.05 0.18 0.12 0.20 0.03 0.15 -0.02 4 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.04 0.19 0.00 5 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 0.04 0.33 0.00 6 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.03 0.26 0.00 7 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 0.03 0.15 0.02 8 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 0.05 0.24 -0.01 9 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 -0.04 -0.33 0.00 10 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 -0.05 -0.24 0.01 11 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 -0.03 -0.15 -0.02 12 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.04 -0.19 0.00 13 6 0.05 0.43 -0.07 0.16 0.00 0.03 -0.04 -0.33 0.00 14 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.03 -0.26 0.00 15 1 0.00 -0.21 -0.05 0.18 0.12 0.20 -0.03 -0.15 0.02 16 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 -0.05 -0.24 -0.01 4 5 6 B B A Frequencies -- 419.1649 421.9367 496.9463 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3643 0.0000 Raman Activ -- 17.2348 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.17 0.05 -0.06 0.05 0.06 -0.02 0.09 2 1 0.09 0.14 0.14 0.16 -0.02 -0.02 0.29 -0.02 -0.04 3 1 0.02 0.26 0.23 0.04 -0.20 0.24 0.08 0.00 0.36 4 6 0.00 0.00 0.12 -0.11 0.12 0.00 -0.11 0.03 0.00 5 6 -0.01 -0.20 0.17 0.05 -0.06 -0.05 0.06 -0.02 -0.09 6 1 0.00 0.00 0.11 -0.15 0.42 0.00 -0.12 0.13 0.00 7 1 -0.02 -0.26 0.23 0.04 -0.20 -0.24 0.08 0.00 -0.36 8 1 -0.09 -0.14 0.14 0.16 -0.02 0.02 0.29 -0.02 0.04 9 6 0.01 0.20 -0.17 0.05 -0.06 -0.05 -0.06 0.02 0.09 10 1 0.09 0.14 -0.14 0.16 -0.02 0.02 -0.29 0.02 -0.04 11 1 0.02 0.26 -0.23 0.04 -0.20 -0.24 -0.08 0.00 0.36 12 6 0.00 0.00 -0.12 -0.11 0.12 0.00 0.11 -0.03 0.00 13 6 -0.01 -0.20 -0.17 0.05 -0.06 0.05 -0.06 0.02 -0.09 14 1 0.00 0.00 -0.11 -0.15 0.42 0.00 0.12 -0.13 0.00 15 1 -0.02 -0.26 -0.23 0.04 -0.20 0.24 -0.08 0.00 -0.36 16 1 -0.09 -0.14 -0.14 0.16 -0.02 -0.02 -0.29 0.02 0.04 7 8 9 B A B Frequencies -- 527.9396 574.7041 876.1781 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5329 Raman Activ -- 0.0000 36.1808 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.07 0.07 -0.08 -0.05 0.02 0.04 0.02 2 1 0.23 -0.06 -0.03 -0.03 -0.05 0.01 -0.02 0.38 -0.03 3 1 0.04 0.18 0.27 0.06 -0.13 -0.11 -0.01 -0.14 -0.03 4 6 -0.07 -0.08 0.00 0.07 0.21 0.00 -0.02 -0.15 0.00 5 6 0.01 0.05 -0.07 0.07 -0.08 0.05 0.02 0.04 -0.02 6 1 -0.03 -0.36 0.00 0.02 0.59 0.00 -0.09 0.36 0.00 7 1 0.04 0.18 -0.27 0.06 -0.13 0.11 -0.01 -0.14 0.03 8 1 0.23 -0.06 0.03 -0.03 -0.05 -0.01 -0.02 0.38 0.03 9 6 0.01 0.05 -0.07 -0.07 0.08 -0.05 0.02 0.04 -0.02 10 1 0.23 -0.06 0.03 0.03 0.05 0.01 -0.02 0.38 0.03 11 1 0.04 0.18 -0.27 -0.06 0.13 -0.11 -0.01 -0.14 0.03 12 6 -0.07 -0.08 0.00 -0.07 -0.21 0.00 -0.02 -0.15 0.00 13 6 0.01 0.05 0.07 -0.07 0.08 0.05 0.02 0.04 0.02 14 1 -0.03 -0.36 0.00 -0.02 -0.59 0.00 -0.09 0.36 0.00 15 1 0.04 0.18 0.27 -0.06 0.13 0.11 -0.01 -0.14 -0.03 16 1 0.23 -0.06 -0.03 0.03 0.05 -0.01 -0.02 0.38 -0.03 10 11 12 A A B Frequencies -- 876.6075 905.2742 909.6223 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1256 0.0000 Raman Activ -- 9.7568 0.0000 0.7362 Depolar (P) -- 0.7227 0.3346 0.7500 Depolar (U) -- 0.8390 0.5015 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.01 -0.03 -0.04 -0.05 -0.01 -0.03 2 1 0.07 -0.34 -0.02 0.05 -0.45 0.02 0.19 -0.26 -0.11 3 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 0.30 0.20 4 6 -0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 5 6 -0.02 0.00 0.04 -0.01 0.03 -0.04 0.05 0.01 -0.03 6 1 0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 7 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 -0.30 0.20 8 1 0.07 -0.34 0.02 -0.05 0.45 0.02 -0.19 0.26 -0.11 9 6 0.02 0.00 -0.04 -0.01 0.03 -0.04 -0.05 -0.01 0.03 10 1 -0.07 0.34 -0.02 -0.05 0.45 0.02 0.19 -0.26 0.11 11 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 0.30 -0.20 12 6 0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 13 6 0.02 0.00 0.04 0.01 -0.03 -0.04 0.05 0.01 0.03 14 1 -0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 15 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 -0.30 -0.20 16 1 -0.07 0.34 0.02 0.05 -0.45 0.02 -0.19 0.26 0.11 13 14 15 A A B Frequencies -- 1019.0848 1087.1323 1097.1590 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5095 0.0000 38.4064 Raman Activ -- 0.0000 36.3222 0.0000 Depolar (P) -- 0.6841 0.1277 0.7500 Depolar (U) -- 0.8124 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.01 -0.01 0.03 -0.12 0.02 0.00 0.06 2 1 -0.21 0.07 0.15 0.24 -0.21 -0.22 -0.17 0.16 0.14 3 1 0.03 -0.25 -0.29 0.01 -0.03 0.09 -0.01 -0.25 -0.08 4 6 0.00 0.00 0.02 -0.03 -0.10 0.00 -0.02 0.05 0.00 5 6 -0.08 0.02 0.01 -0.01 0.03 0.12 0.02 0.00 -0.06 6 1 0.00 0.00 -0.20 -0.10 0.36 0.00 0.04 -0.45 0.00 7 1 -0.03 0.25 -0.29 0.01 -0.03 -0.09 -0.01 -0.25 0.08 8 1 0.21 -0.07 0.15 0.24 -0.21 0.22 -0.17 0.16 -0.14 9 6 -0.08 0.02 0.01 0.01 -0.03 -0.12 0.02 0.00 -0.06 10 1 0.21 -0.07 0.15 -0.24 0.21 -0.22 -0.17 0.16 -0.14 11 1 -0.03 0.25 -0.29 -0.01 0.03 0.09 -0.01 -0.25 0.08 12 6 0.00 0.00 0.02 0.03 0.10 0.00 -0.02 0.05 0.00 13 6 0.08 -0.02 0.01 0.01 -0.03 0.12 0.02 0.00 0.06 14 1 0.00 0.00 -0.20 0.10 -0.36 0.00 0.04 -0.45 0.00 15 1 0.03 -0.25 -0.29 -0.01 0.03 -0.09 -0.01 -0.25 -0.08 16 1 -0.21 0.07 0.15 -0.24 0.21 0.22 -0.17 0.16 0.14 16 17 18 B B A Frequencies -- 1107.3648 1135.2429 1137.1405 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3476 2.7743 Raman Activ -- 3.5509 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1885 Depolar (U) -- 0.8571 0.8571 0.3172 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 2 1 -0.16 -0.22 0.16 0.17 0.28 -0.26 0.11 0.21 -0.12 3 1 0.03 0.22 -0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 4 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 6 1 0.00 0.00 -0.26 -0.03 -0.33 0.00 0.00 0.00 0.16 7 1 -0.03 -0.23 -0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 8 1 0.16 0.22 0.16 0.17 0.28 0.26 -0.11 -0.21 -0.12 9 6 0.03 0.00 -0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 10 1 -0.16 -0.22 -0.16 0.17 0.28 0.26 -0.11 -0.21 -0.12 11 1 0.03 0.22 0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 12 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 13 6 -0.03 0.00 -0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 14 1 0.00 0.00 0.26 -0.03 -0.33 0.00 0.00 0.00 0.16 15 1 -0.03 -0.23 0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 16 1 0.16 0.22 -0.16 0.17 0.28 -0.26 0.11 0.21 -0.12 19 20 21 A A B Frequencies -- 1164.8671 1221.8332 1247.2807 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 12.5484 7.7202 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.06 -0.04 -0.02 0.03 0.00 0.07 -0.01 2 1 0.10 0.39 -0.20 -0.02 -0.03 0.02 0.00 -0.36 0.06 3 1 0.03 0.16 -0.01 0.00 0.45 0.03 -0.04 -0.33 0.05 4 6 -0.03 0.04 0.00 0.04 -0.01 0.00 0.00 0.00 -0.02 5 6 0.01 -0.03 0.06 -0.04 -0.02 -0.03 0.00 -0.07 -0.01 6 1 -0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 0.01 7 1 0.03 0.16 0.01 0.00 0.45 -0.03 0.04 0.33 0.05 8 1 0.10 0.39 0.20 -0.02 -0.03 -0.02 0.00 0.36 0.06 9 6 -0.01 0.03 -0.06 0.04 0.02 0.03 0.00 0.07 0.01 10 1 -0.10 -0.39 -0.20 0.02 0.03 0.02 0.00 -0.36 -0.06 11 1 -0.03 -0.16 -0.01 0.00 -0.45 0.03 -0.04 -0.33 -0.05 12 6 0.03 -0.04 0.00 -0.04 0.01 0.00 0.00 0.00 0.02 13 6 -0.01 0.03 0.06 0.04 0.02 -0.03 0.00 -0.07 0.01 14 1 0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 -0.01 15 1 -0.03 -0.16 0.01 0.00 -0.45 -0.03 0.04 0.33 -0.05 16 1 -0.10 -0.39 0.20 0.02 0.03 -0.02 0.00 0.36 -0.06 22 23 24 B A A Frequencies -- 1267.0297 1367.9147 1391.3984 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1351 IR Inten -- 6.2125 2.9452 0.0000 Raman Activ -- 0.0000 0.0000 23.8412 Depolar (P) -- 0.7500 0.5370 0.2107 Depolar (U) -- 0.8571 0.6988 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 -0.08 0.00 0.01 2 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 0.09 0.10 -0.10 3 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 -0.07 -0.18 0.39 4 6 0.01 -0.03 0.00 0.00 0.00 0.10 0.16 0.03 0.00 5 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 -0.08 0.00 -0.01 6 1 0.00 -0.02 0.00 0.00 0.00 0.52 0.17 -0.03 0.00 7 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 -0.07 -0.18 -0.39 8 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 0.09 0.10 0.10 9 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 0.08 0.00 0.01 10 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 -0.09 -0.10 -0.10 11 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 0.07 0.18 0.39 12 6 0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 -0.03 0.00 13 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 0.08 0.00 -0.01 14 1 0.00 -0.02 0.00 0.00 0.00 0.52 -0.17 0.03 0.00 15 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 0.07 0.18 -0.39 16 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 -0.09 -0.10 0.10 25 26 27 B B A Frequencies -- 1411.9867 1414.2528 1575.2779 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1235 0.0004 0.0000 Depolar (P) -- 0.7500 0.7500 0.1589 Depolar (U) -- 0.8571 0.8571 0.2742 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 2 1 0.04 -0.06 -0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 3 1 0.06 0.06 -0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 4 6 0.00 0.00 0.07 0.16 0.03 0.00 0.00 0.00 0.12 5 6 -0.06 -0.02 -0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 6 1 0.00 0.00 0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 7 1 -0.06 -0.06 -0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 8 1 -0.04 0.06 -0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 9 6 0.06 0.02 0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 10 1 0.04 -0.06 0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 11 1 0.06 0.06 0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 12 6 0.00 0.00 -0.07 0.16 0.03 0.00 0.00 0.00 0.12 13 6 -0.06 -0.02 0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 14 1 0.00 0.00 -0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 15 1 -0.06 -0.06 0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 16 1 -0.04 0.06 0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 28 29 30 B A B Frequencies -- 1605.9842 1677.7042 1679.4365 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4854 Raman Activ -- 18.3049 0.0000 0.0000 Depolar (P) -- 0.7500 0.2859 0.7500 Depolar (U) -- 0.8571 0.4446 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 -0.02 -0.07 -0.04 0.00 0.06 2 1 -0.30 0.01 0.19 -0.28 0.08 0.08 0.33 -0.01 -0.15 3 1 0.04 0.08 0.26 0.06 0.09 0.34 -0.06 -0.06 -0.33 4 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 0.02 -0.07 -0.04 0.00 -0.06 6 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 0.00 0.00 7 1 -0.04 -0.08 0.26 -0.06 -0.09 0.34 -0.06 -0.06 0.33 8 1 0.30 -0.01 0.19 0.28 -0.08 0.08 0.33 -0.01 0.15 9 6 0.02 -0.01 0.00 -0.02 0.02 -0.07 -0.04 0.00 -0.06 10 1 -0.30 0.01 -0.19 0.28 -0.08 0.08 0.33 -0.01 0.15 11 1 0.04 0.08 -0.26 -0.06 -0.09 0.34 -0.06 -0.06 0.33 12 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 0.02 0.00 13 6 -0.02 0.01 0.00 0.02 -0.02 -0.07 -0.04 0.00 0.06 14 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 0.00 0.00 15 1 -0.04 -0.08 -0.26 0.06 0.09 0.34 -0.06 -0.06 -0.33 16 1 0.30 -0.01 -0.19 -0.28 0.08 0.08 0.33 -0.01 -0.15 31 32 33 A B B Frequencies -- 1680.7083 1731.9572 3299.1137 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9755 Raman Activ -- 18.7660 3.3484 0.0302 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 0.04 0.00 -0.06 -0.04 -0.01 0.11 -0.01 0.01 0.03 2 1 -0.33 0.03 0.15 0.22 -0.03 -0.02 -0.19 -0.06 -0.33 3 1 0.06 0.06 0.32 -0.07 -0.02 -0.32 0.27 -0.02 -0.01 4 6 -0.02 -0.01 0.00 0.00 0.00 -0.20 -0.02 0.00 0.00 5 6 0.04 0.00 0.06 0.04 0.01 0.11 -0.01 0.01 -0.03 6 1 -0.03 -0.01 0.00 0.00 0.00 0.34 0.28 0.04 0.00 7 1 0.06 0.06 -0.32 0.07 0.02 -0.32 0.25 -0.02 0.01 8 1 -0.33 0.03 -0.15 -0.22 0.03 -0.02 -0.18 -0.06 0.31 9 6 -0.04 0.00 -0.06 -0.04 -0.01 -0.11 -0.01 0.01 -0.03 10 1 0.33 -0.03 0.15 0.22 -0.03 0.02 -0.19 -0.06 0.33 11 1 -0.06 -0.06 0.32 -0.07 -0.02 0.32 0.27 -0.02 0.01 12 6 0.02 0.01 0.00 0.00 0.00 0.20 -0.02 0.00 0.00 13 6 -0.04 0.00 0.06 0.04 0.01 -0.11 -0.01 0.01 0.03 14 1 0.03 0.01 0.00 0.00 0.00 -0.34 0.28 0.04 0.00 15 1 -0.06 -0.06 -0.32 0.07 0.02 0.32 0.25 -0.02 -0.01 16 1 0.33 -0.03 -0.15 -0.22 0.03 0.02 -0.18 -0.06 -0.31 34 35 36 B A A Frequencies -- 3299.6178 3303.9046 3305.9870 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0115 0.0013 42.1609 Raman Activ -- 48.6245 148.5716 0.0039 Depolar (P) -- 0.7500 0.2705 0.4255 Depolar (U) -- 0.8571 0.4258 0.5970 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 2 1 0.19 0.06 0.31 0.17 0.06 0.30 -0.18 -0.06 -0.31 3 1 -0.32 0.03 0.01 -0.23 0.02 0.01 0.34 -0.03 -0.02 4 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.01 -0.01 0.03 6 1 0.01 0.00 0.00 -0.38 -0.05 0.00 0.00 0.00 0.00 7 1 0.33 -0.03 0.01 -0.23 0.02 -0.01 -0.34 0.03 -0.02 8 1 -0.20 -0.06 0.33 0.17 0.06 -0.29 0.19 0.06 -0.31 9 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.03 10 1 0.19 0.06 -0.31 -0.17 -0.06 0.30 0.18 0.06 -0.31 11 1 -0.32 0.03 -0.01 0.23 -0.02 0.01 -0.34 0.03 -0.02 12 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 0.03 14 1 0.01 0.00 0.00 0.38 0.05 0.00 0.00 0.00 0.00 15 1 0.33 -0.03 -0.01 0.23 -0.02 -0.01 0.34 -0.03 -0.02 16 1 -0.20 -0.06 -0.33 -0.17 -0.06 -0.29 -0.19 -0.06 -0.31 37 38 39 B A A Frequencies -- 3316.7648 3319.3596 3372.4022 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6184 0.0000 6.2170 Raman Activ -- 0.0000 320.6382 0.0024 Depolar (P) -- 0.7500 0.1409 0.5868 Depolar (U) -- 0.8571 0.2470 0.7396 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 1 0.04 0.01 0.07 0.07 0.02 0.12 0.16 0.06 0.29 3 1 -0.22 0.02 0.01 -0.26 0.02 0.02 0.36 -0.04 -0.03 4 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 6 1 0.62 0.08 0.00 0.56 0.07 0.00 0.00 0.00 0.00 7 1 -0.22 0.02 -0.01 -0.27 0.02 -0.02 -0.36 0.04 -0.03 8 1 0.04 0.01 -0.07 0.07 0.02 -0.12 -0.16 -0.06 0.29 9 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 10 1 0.04 0.01 -0.07 -0.07 -0.02 0.12 -0.16 -0.06 0.29 11 1 -0.22 0.02 -0.01 0.26 -0.02 0.02 -0.36 0.04 -0.03 12 6 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 14 1 0.62 0.08 0.00 -0.56 -0.07 0.00 0.00 0.00 0.00 15 1 -0.22 0.02 0.01 0.27 -0.02 -0.02 0.36 -0.04 -0.03 16 1 0.04 0.01 0.07 -0.07 -0.02 -0.12 0.16 0.06 0.29 40 41 42 A B B Frequencies -- 3378.0227 3378.4031 3382.9164 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4884 7.4991 IR Inten -- 0.0001 0.0012 43.3169 Raman Activ -- 124.7258 93.3451 0.0023 Depolar (P) -- 0.6440 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 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 2 1 0.16 0.06 0.28 0.15 0.06 0.28 -0.15 -0.05 -0.27 3 1 0.35 -0.03 -0.03 0.38 -0.04 -0.03 -0.36 0.04 0.03 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 6 1 0.17 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 7 1 0.35 -0.03 0.03 -0.37 0.04 -0.03 -0.37 0.04 -0.03 8 1 0.16 0.06 -0.28 -0.15 -0.06 0.28 -0.15 -0.05 0.27 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 1 -0.16 -0.06 0.28 0.15 0.06 -0.28 -0.15 -0.05 0.27 11 1 -0.35 0.03 -0.03 0.38 -0.04 0.03 -0.36 0.04 -0.03 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 14 1 -0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 15 1 -0.35 0.03 0.03 -0.37 0.04 0.03 -0.37 0.04 0.03 16 1 -0.16 -0.06 -0.28 -0.15 -0.06 -0.28 -0.15 -0.05 -0.27 ------------------- - 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 -- 393.22451 447.43934 730.31763 X 0.24066 0.00000 0.97061 Y 0.97061 0.00000 -0.24066 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58959 4.03349 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.0 (Joules/Mol) 95.76864 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.49 1308.74 1466.23 1564.14 1578.57 1593.25 1633.36 1636.09 1675.98 1757.94 1794.56 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.68 4747.41 4753.58 4756.57 4772.08 4775.81 4852.13 4860.22 4860.76 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= 0.124765 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.494557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 71.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.355 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 0.409335D-57 -57.387921 -132.140570 Total V=0 0.646994D+13 12.810900 29.498188 Vib (Bot) 0.218284D-69 -69.660978 -160.400329 Vib (Bot) 1 0.947591D+00 -0.023379 -0.053832 Vib (Bot) 2 0.451570D+00 -0.345275 -0.795026 Vib (Bot) 3 0.419170D+00 -0.377610 -0.869479 Vib (Bot) 4 0.415534D+00 -0.381393 -0.878190 Vib (Bot) 5 0.331621D+00 -0.479357 -1.103761 Vib (Bot) 6 0.303511D+00 -0.517825 -1.192336 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322179 Vib (V=0) 0.345019D+01 0.537843 1.238429 Vib (V=0) 1 0.157141D+01 0.196291 0.451976 Vib (V=0) 2 0.117373D+01 0.069569 0.160189 Vib (V=0) 3 0.115246D+01 0.061626 0.141898 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 0.081497 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 0.641593D+05 4.807260 11.069124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001081 -0.000039925 -0.000046621 2 1 0.000000312 0.000018478 -0.000015083 3 1 0.000005565 -0.000008746 -0.000026085 4 6 0.000023010 0.000017217 -0.000003560 5 6 0.000004289 -0.000031016 0.000050790 6 1 -0.000000831 -0.000004616 0.000001978 7 1 0.000002163 -0.000007470 0.000022921 8 1 -0.000000065 0.000021036 0.000015659 9 6 0.000001081 0.000039925 -0.000046621 10 1 -0.000000312 -0.000018478 -0.000015083 11 1 -0.000005565 0.000008746 -0.000026085 12 6 -0.000023010 -0.000017217 -0.000003560 13 6 -0.000004289 0.000031016 0.000050790 14 1 0.000000831 0.000004616 0.000001978 15 1 -0.000002163 0.000007470 0.000022921 16 1 0.000000065 -0.000021036 0.000015659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050790 RMS 0.000021236 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071416 RMS 0.000020429 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 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvalue 1 is -7.45D-02 should be greater than 0.000000 Eigenvector: R4 R9 R3 R12 R5 1 -0.55170 0.55168 0.14749 0.14749 -0.14748 R13 D17 D39 D1 D33 1 -0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037288 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.81D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62540 -0.00007 0.00000 -0.00004 -0.00004 2.62537 R4 3.81860 -0.00002 0.00000 -0.00064 -0.00064 3.81796 R5 2.62537 -0.00007 0.00000 -0.00006 -0.00006 2.62531 R6 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81865 -0.00001 0.00000 -0.00048 -0.00048 3.81817 R10 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.62540 -0.00007 0.00000 -0.00004 -0.00004 2.62537 R13 2.62537 -0.00007 0.00000 -0.00006 -0.00006 2.62531 R14 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A2 2.07705 -0.00003 0.00000 0.00001 0.00001 2.07707 A3 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A4 2.07502 0.00001 0.00000 -0.00029 -0.00029 2.07473 A5 1.68316 -0.00001 0.00000 0.00002 0.00002 1.68318 A6 1.77756 0.00001 0.00000 0.00008 0.00008 1.77764 A7 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A8 2.06261 0.00001 0.00000 0.00021 0.00021 2.06282 A9 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07503 0.00001 0.00000 -0.00027 -0.00027 2.07476 A11 2.07708 -0.00003 0.00000 0.00000 0.00000 2.07708 A12 1.77752 0.00001 0.00000 0.00009 0.00009 1.77761 A13 1.98647 0.00001 0.00000 0.00005 0.00005 1.98652 A14 1.68314 -0.00001 0.00000 0.00000 0.00000 1.68314 A15 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A16 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A17 1.68316 -0.00001 0.00000 0.00002 0.00002 1.68318 A18 1.77756 0.00001 0.00000 0.00008 0.00008 1.77764 A19 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A20 2.07705 -0.00003 0.00000 0.00001 0.00001 2.07707 A21 2.07502 0.00001 0.00000 -0.00029 -0.00029 2.07473 A22 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A23 2.06261 0.00001 0.00000 0.00021 0.00021 2.06282 A24 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A25 1.77752 0.00001 0.00000 0.00009 0.00009 1.77761 A26 1.68314 -0.00001 0.00000 0.00000 0.00000 1.68314 A27 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A28 2.07503 0.00001 0.00000 -0.00027 -0.00027 2.07476 A29 2.07708 -0.00003 0.00000 0.00000 0.00000 2.07708 A30 1.98647 0.00001 0.00000 0.00005 0.00005 1.98652 D1 3.10222 0.00001 0.00000 0.00048 0.00048 3.10271 D2 0.31505 0.00001 0.00000 0.00053 0.00053 0.31559 D3 -0.62518 0.00000 0.00000 0.00013 0.00013 -0.62505 D4 2.87083 0.00000 0.00000 0.00018 0.00018 2.87102 D5 1.19478 -0.00001 0.00000 0.00010 0.00010 1.19489 D6 -1.59239 -0.00001 0.00000 0.00015 0.00015 -1.59223 D7 1.03445 0.00001 0.00000 -0.00083 -0.00083 1.03362 D8 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D9 -3.10385 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D10 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D11 -3.00580 -0.00002 0.00000 -0.00110 -0.00110 -3.00690 D12 1.15922 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D13 -3.10385 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D14 1.15922 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D15 -0.95896 -0.00003 0.00000 -0.00054 -0.00054 -0.95950 D16 0.62508 0.00000 0.00000 -0.00006 -0.00006 0.62501 D17 -3.10220 -0.00001 0.00000 -0.00046 -0.00046 -3.10266 D18 -1.19484 0.00001 0.00000 -0.00002 -0.00002 -1.19486 D19 -2.87094 0.00000 0.00000 -0.00012 -0.00012 -2.87105 D20 -0.31503 -0.00001 0.00000 -0.00052 -0.00052 -0.31554 D21 1.59233 0.00001 0.00000 -0.00007 -0.00007 1.59226 D22 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D23 -1.15905 0.00002 0.00000 0.00065 0.00065 -1.15839 D24 3.10400 0.00001 0.00000 0.00054 0.00054 3.10454 D25 -1.15905 0.00002 0.00000 0.00065 0.00065 -1.15839 D26 3.00598 0.00002 0.00000 0.00092 0.00092 3.00690 D27 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D28 3.10400 0.00001 0.00000 0.00054 0.00054 3.10454 D29 0.98584 0.00001 0.00000 0.00080 0.00080 0.98664 D30 -1.03429 -0.00001 0.00000 0.00068 0.00068 -1.03361 D31 1.19478 -0.00001 0.00000 0.00010 0.00010 1.19489 D32 -1.59239 -0.00001 0.00000 0.00015 0.00015 -1.59223 D33 3.10222 0.00001 0.00000 0.00048 0.00048 3.10271 D34 0.31505 0.00001 0.00000 0.00053 0.00053 0.31559 D35 -0.62518 0.00000 0.00000 0.00013 0.00013 -0.62505 D36 2.87083 0.00000 0.00000 0.00018 0.00018 2.87102 D37 -1.19484 0.00001 0.00000 -0.00002 -0.00002 -1.19486 D38 0.62508 0.00000 0.00000 -0.00006 -0.00006 0.62501 D39 -3.10220 -0.00001 0.00000 -0.00046 -0.00046 -3.10266 D40 1.59233 0.00001 0.00000 -0.00007 -0.00007 1.59226 D41 -2.87094 0.00000 0.00000 -0.00012 -0.00012 -2.87105 D42 -0.31503 -0.00001 0.00000 -0.00052 -0.00052 -0.31554 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001479 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.527184D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(5,8) 1.076 -DE/DX = 0.0 ! ! R9 R(5,13) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0064 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5552 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8901 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4379 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8468 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.529 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.179 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1777 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.8902 -DE/DX = 0.0 ! ! A11 A(4,5,8) 119.0082 -DE/DX = 0.0 ! ! A12 A(4,5,13) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,5,13) 96.4369 -DE/DX = 0.0 ! ! A15 A(8,5,13) 100.5521 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5552 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4379 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8468 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8144 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0064 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8901 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.529 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.179 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1777 -DE/DX = 0.0 ! ! A25 A(5,13,12) 101.8444 -DE/DX = 0.0 ! ! A26 A(5,13,15) 96.4369 -DE/DX = 0.0 ! ! A27 A(5,13,16) 100.5521 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.8902 -DE/DX = 0.0 ! ! A29 A(12,13,16) 119.0082 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8162 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7442 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0512 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8204 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4866 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 68.456 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -91.237 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2694 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.475 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8374 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.475 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2194 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.4182 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8374 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.4182 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9441 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 35.8143 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -177.743 -DE/DX = 0.0 ! ! D18 D(1,4,5,13) -68.4595 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -164.4925 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -18.0498 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 91.2338 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) 54.953 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) -66.4085 -DE/DX = 0.0 ! ! D24 D(4,5,13,16) 177.8461 -DE/DX = 0.0 ! ! D25 D(7,5,13,12) -66.4085 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) 172.2301 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.4847 -DE/DX = 0.0 ! ! D28 D(8,5,13,12) 177.8461 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) 56.4847 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) -59.2607 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 68.456 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -91.237 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7442 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.0512 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.8204 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.4866 -DE/DX = 0.0 ! ! D37 D(9,12,13,5) -68.4595 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 35.8143 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -177.743 -DE/DX = 0.0 ! ! D40 D(14,12,13,5) 91.2338 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -164.4925 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -18.0498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|IPM12|28-Nov-2014| 0||# freq=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,0.000036,1.010357,1.206366|H,0.523089, 1.207444,2.125797|H,-1.064977,1.130847,1.27879|C,0.627302,1.295552,-0. 000018|C,-0.000036,1.010371,-1.206351|H,1.695959,1.419851,-0.000065|H, -1.06506,1.130765,-1.278676|H,0.522938,1.207438,-2.12583|C,-0.000036,- 1.010357,1.206366|H,-0.523089,-1.207444,2.125797|H,1.064977,-1.130847, 1.27879|C,-0.627302,-1.295552,-0.000018|C,0.000036,-1.010371,-1.206351 |H,-1.695959,-1.419851,-0.000065|H,1.06506,-1.130765,-1.278676|H,-0.52 2938,-1.207438,-2.12583||Version=EM64W-G09RevD.01|State=1-A|HF=-231.61 93223|RMSD=5.493e-009|RMSF=2.124e-005|ZeroPoint=0.1526171|Thermal=0.15 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 28 15:10:49 2014.