Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4520. 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 10-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairb.ch k Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41253 0.00136 -0.27778 C 0.97603 1.20721 0.25669 H 1.80419 0.00174 -1.2798 H 1.29875 2.1271 -0.19874 H 0.82145 1.279 1.31733 C 0.97856 -1.20514 0.2569 H 0.82382 -1.27705 1.31748 H 1.3034 -2.12443 -0.19823 C -1.41247 -0.00152 0.27772 C -0.97853 1.20525 -0.25664 H -1.80403 -0.0021 1.27979 H -1.30371 2.12429 0.19872 H -0.82471 1.27701 -1.31737 C -0.97597 -1.20715 -0.25689 H -0.82136 -1.27856 -1.31753 H -1.29872 -2.12712 0.19833 Add virtual bond connecting atoms C10 and C2 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0759 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.0208 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0209 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1877 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.5032 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.197 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.0095 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 118.8832 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 101.8477 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 113.8244 calculate D2E/DX2 analytically ! ! A8 A(4,2,10) 100.5678 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 96.413 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8905 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0066 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8377 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8219 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4089 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5788 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1898 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 120.5095 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 118.1857 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 101.8435 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 100.6015 calculate D2E/DX2 analytically ! ! A21 A(2,10,13) 96.4465 calculate D2E/DX2 analytically ! ! A22 A(9,10,12) 118.9961 calculate D2E/DX2 analytically ! ! A23 A(9,10,13) 118.8516 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 113.8353 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8401 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4235 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5672 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.874 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.01 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8323 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -18.0737 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -164.5237 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,10) 91.2316 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -177.7777 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 35.7724 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,10) -68.4723 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -35.7548 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 177.7925 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 68.4815 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 164.5432 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 18.0904 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -91.2206 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,9) 54.9605 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,12) 177.8586 calculate D2E/DX2 analytically ! ! D15 D(1,2,10,13) -66.363 calculate D2E/DX2 analytically ! ! D16 D(4,2,10,9) 177.8621 calculate D2E/DX2 analytically ! ! D17 D(4,2,10,12) -59.2398 calculate D2E/DX2 analytically ! ! D18 D(4,2,10,13) 56.5386 calculate D2E/DX2 analytically ! ! D19 D(5,2,10,9) -66.3869 calculate D2E/DX2 analytically ! ! D20 D(5,2,10,12) 56.5111 calculate D2E/DX2 analytically ! ! D21 D(5,2,10,13) 172.2896 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.9916 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 66.3475 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.8907 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 66.3597 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -172.3013 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.5394 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -177.8905 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.5515 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.2103 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,2) 91.2266 calculate D2E/DX2 analytically ! ! D32 D(11,9,10,12) -18.1114 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -164.5025 calculate D2E/DX2 analytically ! ! D34 D(14,9,10,2) -68.4661 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,12) -177.8041 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,13) 35.8048 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 68.4787 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -35.7705 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 177.7785 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -91.2147 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 164.536 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 18.0851 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412527 0.001358 -0.277775 2 6 0 0.976029 1.207211 0.256693 3 1 0 1.804194 0.001741 -1.279804 4 1 0 1.298749 2.127102 -0.198741 5 1 0 0.821454 1.278996 1.317325 6 6 0 0.978561 -1.205136 0.256895 7 1 0 0.823823 -1.277054 1.317484 8 1 0 1.303395 -2.124434 -0.198227 9 6 0 -1.412467 -0.001519 0.277721 10 6 0 -0.978526 1.205253 -0.256639 11 1 0 -1.804028 -0.002097 1.279786 12 1 0 -1.303709 2.124288 0.198724 13 1 0 -0.824713 1.277012 -1.317374 14 6 0 -0.975973 -1.207147 -0.256890 15 1 0 -0.821355 -1.278559 -1.317528 16 1 0 -1.298717 -2.127116 0.198333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389341 0.000000 3 H 1.075856 2.121282 0.000000 4 H 2.130253 1.075996 2.437485 0.000000 5 H 2.127456 1.074238 3.056507 1.801541 0.000000 6 C 1.389182 2.412348 2.121242 3.378452 2.705569 7 H 2.127384 2.705553 3.056526 3.756697 2.556051 8 H 2.130077 3.378458 2.437464 4.251539 3.756661 9 C 2.879093 2.677010 3.573906 3.479761 2.776850 10 C 2.677115 2.020841 3.199818 2.457466 2.392223 11 H 3.573826 3.199666 4.423888 4.043112 2.921603 12 H 3.480204 2.457966 4.043552 2.632636 2.545998 13 H 2.777283 2.392745 2.922136 2.546190 3.106688 14 C 2.676911 3.146936 3.199546 4.036701 3.448159 15 H 2.776599 3.447871 2.921318 4.164739 4.022730 16 H 3.479644 4.036782 4.042892 5.000287 4.165197 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075993 1.801505 0.000000 9 C 2.676965 2.776525 3.479828 0.000000 10 C 3.147043 3.447923 4.037003 1.389296 0.000000 11 H 3.199439 2.921051 4.042884 1.075851 2.121261 12 H 4.036980 4.164990 5.000620 2.130053 1.075976 13 H 3.448359 4.022860 4.165473 2.127069 1.074228 14 C 2.020936 2.392239 2.457717 1.389199 2.412401 15 H 2.392467 3.106429 2.546154 2.127220 2.705459 16 H 2.457534 2.545639 2.632158 2.130118 3.378492 11 12 13 14 15 11 H 0.000000 12 H 2.437320 0.000000 13 H 3.056210 1.801629 0.000000 14 C 2.121130 3.378380 2.705282 0.000000 15 H 3.056312 3.756468 2.555573 1.074225 0.000000 16 H 2.437332 4.251407 3.756346 1.075981 1.801599 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 -1.412527 0.001360 0.277775 2 6 0 -0.976027 1.207213 -0.256693 3 1 0 -1.804194 0.001744 1.279804 4 1 0 -1.298745 2.127104 0.198741 5 1 0 -0.821452 1.278997 -1.317325 6 6 0 -0.978563 -1.205134 -0.256895 7 1 0 -0.823825 -1.277053 -1.317484 8 1 0 -1.303399 -2.124432 0.198227 9 6 0 1.412467 -0.001521 -0.277721 10 6 0 0.978528 1.205251 0.256639 11 1 0 1.804028 -0.002100 -1.279786 12 1 0 1.303713 2.124286 -0.198724 13 1 0 0.824715 1.277011 1.317374 14 6 0 0.975971 -1.207149 0.256890 15 1 0 0.821353 -1.278560 1.317528 16 1 0 1.298713 -2.127118 -0.198333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906098 4.0328737 2.4713650 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 231.7507278689 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) = -231.619322342 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03227 -0.95518 -0.87205 Alpha occ. eigenvalues -- -0.76457 -0.74766 -0.65470 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50791 -0.50747 -0.50300 Alpha occ. eigenvalues -- -0.47906 -0.33701 -0.28112 Alpha virt. eigenvalues -- 0.14420 0.20663 0.28004 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34103 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41866 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57359 0.88002 0.88839 0.89368 Alpha virt. eigenvalues -- 0.93598 0.97944 0.98267 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09162 1.12134 1.14688 1.20022 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29578 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34296 1.38372 1.40631 1.41949 1.43381 Alpha virt. eigenvalues -- 1.45971 1.48868 1.61264 1.62749 1.67685 Alpha virt. eigenvalues -- 1.77711 1.95814 2.00059 2.28231 2.30794 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303639 0.438413 0.407687 -0.044482 -0.049715 0.438528 2 C 0.438413 5.372833 -0.042366 0.387646 0.397077 -0.112829 3 H 0.407687 -0.042366 0.468693 -0.002376 0.002272 -0.042367 4 H -0.044482 0.387646 -0.002376 0.471746 -0.024071 0.003384 5 H -0.049715 0.397077 0.002272 -0.024071 0.474365 0.000556 6 C 0.438528 -0.112829 -0.042367 0.003384 0.000556 5.372970 7 H -0.049713 0.000554 0.002273 -0.000041 0.001853 0.397094 8 H -0.044499 0.003385 -0.002377 -0.000062 -0.000042 0.387657 9 C -0.052629 -0.055757 0.000011 0.001081 -0.006380 -0.055756 10 C -0.055742 0.093443 0.000218 -0.010538 -0.020994 -0.018433 11 H 0.000010 0.000217 0.000004 -0.000016 0.000398 0.000215 12 H 0.001080 -0.010528 -0.000016 -0.000290 -0.000561 0.000187 13 H -0.006373 -0.020969 0.000397 -0.000562 0.000958 0.000460 14 C -0.055775 -0.018442 0.000215 0.000187 0.000461 0.093185 15 H -0.006386 0.000461 0.000398 -0.000011 -0.000005 -0.020976 16 H 0.001081 0.000187 -0.000016 0.000000 -0.000011 -0.010530 7 8 9 10 11 12 1 C -0.049713 -0.044499 -0.052629 -0.055742 0.000010 0.001080 2 C 0.000554 0.003385 -0.055757 0.093443 0.000217 -0.010528 3 H 0.002273 -0.002377 0.000011 0.000218 0.000004 -0.000016 4 H -0.000041 -0.000062 0.001081 -0.010538 -0.000016 -0.000290 5 H 0.001853 -0.000042 -0.006380 -0.020994 0.000398 -0.000561 6 C 0.397094 0.387657 -0.055756 -0.018433 0.000215 0.000187 7 H 0.474337 -0.024074 -0.006387 0.000461 0.000399 -0.000011 8 H -0.024074 0.471740 0.001081 0.000186 -0.000016 0.000000 9 C -0.006387 0.001081 5.303731 0.438346 0.407681 -0.044502 10 C 0.000461 0.000186 0.438346 5.372950 -0.042378 0.387665 11 H 0.000399 -0.000016 0.407681 -0.042378 0.468777 -0.002379 12 H -0.000011 0.000000 -0.044502 0.387665 -0.002379 0.471750 13 H -0.000005 -0.000011 -0.049778 0.397079 0.002276 -0.024060 14 C -0.020993 -0.010521 0.438536 -0.112816 -0.042394 0.003386 15 H 0.000959 -0.000562 -0.049746 0.000554 0.002275 -0.000042 16 H -0.000562 -0.000291 -0.044493 0.003384 -0.002377 -0.000062 13 14 15 16 1 C -0.006373 -0.055775 -0.006386 0.001081 2 C -0.020969 -0.018442 0.000461 0.000187 3 H 0.000397 0.000215 0.000398 -0.000016 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000460 0.093185 -0.020976 -0.010530 7 H -0.000005 -0.020993 0.000959 -0.000562 8 H -0.000011 -0.010521 -0.000562 -0.000291 9 C -0.049778 0.438536 -0.049746 -0.044493 10 C 0.397079 -0.112816 0.000554 0.003384 11 H 0.002276 -0.042394 0.002275 -0.002377 12 H -0.024060 0.003386 -0.000042 -0.000062 13 H 0.474412 0.000552 0.001857 -0.000042 14 C 0.000552 5.373059 0.397091 0.387660 15 H 0.001857 0.397091 0.474366 -0.024063 16 H -0.000042 0.387660 -0.024063 0.471721 Mulliken charges: 1 1 C -0.225126 2 C -0.433325 3 H 0.207351 4 H 0.218406 5 H 0.223839 6 C -0.433345 7 H 0.223858 8 H 0.218407 9 C -0.225038 10 C -0.433386 11 H 0.207308 12 H 0.218386 13 H 0.223808 14 C -0.433391 15 H 0.223831 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017775 2 C 0.008920 6 C 0.008921 9 C -0.017730 10 C 0.008808 14 C 0.008856 APT charges: 1 1 C -0.373815 2 C -0.980211 3 H 0.467454 4 H 0.531931 5 H 0.401405 6 C -0.980188 7 H 0.401404 8 H 0.532001 9 C -0.373531 10 C -0.980380 11 H 0.467352 12 H 0.532029 13 H 0.401378 14 C -0.980128 15 H 0.401345 16 H 0.531953 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093638 2 C -0.046875 6 C -0.046783 9 C 0.093821 10 C -0.046972 14 C -0.046830 Electronic spatial extent (au): = 569.9345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3740 YY= -35.6426 ZZ= -36.8758 XY= 0.0105 XZ= -2.0259 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3216 ZZ= 2.0883 XY= 0.0105 XZ= -2.0259 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0048 ZZZ= 0.0007 XYY= 0.0010 XXY= 0.0024 XXZ= 0.0029 XZZ= 0.0010 YZZ= -0.0002 YYZ= -0.0026 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7198 YYYY= -308.2188 ZZZZ= -86.5004 XXXY= 0.0734 XXXZ= -13.2369 YYYX= 0.0246 YYYZ= 0.0145 ZZZX= -2.6571 ZZZY= 0.0033 XXYY= -111.4803 XXZZ= -73.4779 YYZZ= -68.8274 XXYZ= 0.0065 YYXZ= -4.0284 ZZXY= 0.0027 N-N= 2.317507278689D+02 E-N=-1.001842135104D+03 KE= 2.312264218124D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.861 0.008 69.203 -7.396 0.007 45.878 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011290 0.000077682 0.000058607 2 6 -0.000107856 -0.000014348 -0.000052854 3 1 0.000011474 -0.000009569 0.000013273 4 1 0.000001299 -0.000006190 0.000007294 5 1 0.000040270 -0.000007872 0.000000731 6 6 -0.000002621 -0.000020475 -0.000017540 7 1 0.000035427 0.000015483 0.000004561 8 1 -0.000026642 -0.000004075 -0.000003362 9 6 0.000006337 -0.000018155 0.000034539 10 6 0.000014716 -0.000084301 -0.000012036 11 1 -0.000016027 0.000003980 -0.000000615 12 1 0.000045636 0.000025807 -0.000004419 13 1 0.000019628 0.000043989 -0.000005365 14 6 -0.000006132 0.000023922 -0.000010210 15 1 -0.000012588 -0.000018038 -0.000005683 16 1 0.000008371 -0.000007840 -0.000006921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107856 RMS 0.000030695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065699 RMS 0.000016069 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07449 0.00547 0.01089 0.01454 0.01663 Eigenvalues --- 0.02071 0.02900 0.03079 0.04507 0.04660 Eigenvalues --- 0.04987 0.05227 0.06163 0.06298 0.06414 Eigenvalues --- 0.06665 0.06713 0.06839 0.07155 0.08316 Eigenvalues --- 0.08362 0.08700 0.10403 0.12711 0.13931 Eigenvalues --- 0.16249 0.17250 0.18086 0.36653 0.38833 Eigenvalues --- 0.38928 0.39062 0.39135 0.39258 0.39263 Eigenvalues --- 0.39642 0.39720 0.39824 0.39825 0.47165 Eigenvalues --- 0.51474 0.54405 Eigenvectors required to have negative eigenvalues: R6 R9 R1 R10 R12 1 0.55179 -0.55169 -0.14753 -0.14749 0.14743 R3 D4 D39 D8 D35 1 0.14742 0.11266 0.11263 0.11259 0.11255 RFO step: Lambda0=1.678270668D-08 Lambda=-2.87387220D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027790 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 -0.00006 0.00000 -0.00014 -0.00014 2.62534 R2 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R3 2.62517 0.00001 0.00000 0.00016 0.00016 2.62534 R4 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R5 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R6 3.81884 -0.00007 0.00000 -0.00077 -0.00077 3.81806 R7 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 3.81902 0.00001 0.00000 -0.00095 -0.00095 3.81806 R10 2.62539 0.00002 0.00000 -0.00005 -0.00005 2.62534 R11 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R12 2.62521 0.00000 0.00000 0.00013 0.00013 2.62534 R13 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R14 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R15 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R16 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 A1 2.06276 0.00000 0.00000 0.00006 0.00006 2.06283 A2 2.10318 0.00002 0.00000 -0.00004 -0.00004 2.10314 A3 2.06293 -0.00002 0.00000 -0.00010 -0.00010 2.06283 A4 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A5 2.07490 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A6 1.77758 0.00000 0.00000 0.00005 0.00005 1.77762 A7 1.98661 0.00000 0.00000 -0.00010 -0.00010 1.98651 A8 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A9 1.68272 0.00003 0.00000 0.00044 0.00044 1.68316 A10 2.07503 -0.00002 0.00000 -0.00029 -0.00029 2.07474 A11 2.07706 0.00002 0.00000 0.00002 0.00002 2.07708 A12 1.77740 0.00000 0.00000 0.00022 0.00022 1.77762 A13 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A14 1.68265 0.00003 0.00000 0.00051 0.00051 1.68316 A15 1.75543 -0.00002 0.00000 -0.00015 -0.00015 1.75528 A16 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A17 2.10329 -0.00001 0.00000 -0.00015 -0.00015 2.10314 A18 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A19 1.77751 0.00002 0.00000 0.00012 0.00012 1.77762 A20 1.75583 -0.00004 0.00000 -0.00054 -0.00054 1.75528 A21 1.68331 -0.00002 0.00000 -0.00015 -0.00015 1.68316 A22 2.07687 0.00001 0.00000 0.00020 0.00020 2.07708 A23 2.07435 0.00003 0.00000 0.00039 0.00039 2.07474 A24 1.98680 -0.00002 0.00000 -0.00029 -0.00029 1.98651 A25 1.77745 -0.00002 0.00000 0.00018 0.00018 1.77762 A26 1.68291 0.00001 0.00000 0.00025 0.00025 1.68316 A27 1.75523 0.00001 0.00000 0.00006 0.00006 1.75528 A28 2.07474 0.00001 0.00000 0.00000 0.00000 2.07474 A29 2.07712 0.00001 0.00000 -0.00004 -0.00004 2.07708 A30 1.98675 -0.00001 0.00000 -0.00024 -0.00024 1.98651 D1 -0.31545 -0.00001 0.00000 -0.00012 -0.00012 -0.31556 D2 -2.87148 0.00002 0.00000 0.00045 0.00045 -2.87103 D3 1.59229 -0.00001 0.00000 -0.00005 -0.00005 1.59224 D4 -3.10281 0.00000 0.00000 0.00012 0.00012 -3.10268 D5 0.62435 0.00002 0.00000 0.00069 0.00069 0.62503 D6 -1.19507 0.00000 0.00000 0.00019 0.00019 -1.19487 D7 -0.62404 -0.00002 0.00000 -0.00099 -0.00099 -0.62503 D8 3.10306 -0.00001 0.00000 -0.00038 -0.00038 3.10268 D9 1.19523 0.00000 0.00000 -0.00035 -0.00035 1.19487 D10 2.87182 -0.00002 0.00000 -0.00079 -0.00079 2.87103 D11 0.31574 -0.00001 0.00000 -0.00017 -0.00017 0.31556 D12 -1.59210 0.00001 0.00000 -0.00014 -0.00014 -1.59224 D13 0.95924 0.00001 0.00000 0.00026 0.00026 0.95950 D14 3.10422 0.00001 0.00000 0.00032 0.00032 3.10453 D15 -1.15825 -0.00002 0.00000 -0.00014 -0.00014 -1.15839 D16 3.10428 0.00001 0.00000 0.00025 0.00025 3.10453 D17 -1.03393 0.00001 0.00000 0.00031 0.00031 -1.03362 D18 0.98678 -0.00002 0.00000 -0.00014 -0.00014 0.98664 D19 -1.15867 0.00001 0.00000 0.00028 0.00028 -1.15839 D20 0.98631 0.00002 0.00000 0.00034 0.00034 0.98664 D21 3.00702 -0.00001 0.00000 -0.00012 -0.00012 3.00690 D22 -0.95978 0.00001 0.00000 0.00028 0.00028 -0.95950 D23 1.15798 0.00001 0.00000 0.00041 0.00041 1.15839 D24 -3.10478 0.00000 0.00000 0.00024 0.00024 -3.10453 D25 1.15820 -0.00001 0.00000 0.00020 0.00020 1.15839 D26 -3.00722 0.00000 0.00000 0.00033 0.00033 -3.00690 D27 -0.98680 -0.00001 0.00000 0.00016 0.00016 -0.98664 D28 -3.10478 0.00000 0.00000 0.00024 0.00024 -3.10453 D29 -0.98701 0.00000 0.00000 0.00037 0.00037 -0.98664 D30 1.03342 -0.00001 0.00000 0.00020 0.00020 1.03362 D31 1.59220 -0.00001 0.00000 0.00004 0.00004 1.59224 D32 -0.31610 0.00002 0.00000 0.00054 0.00054 -0.31556 D33 -2.87111 -0.00001 0.00000 0.00008 0.00008 -2.87103 D34 -1.19496 -0.00001 0.00000 0.00008 0.00008 -1.19487 D35 -3.10327 0.00002 0.00000 0.00058 0.00058 -3.10268 D36 0.62491 -0.00001 0.00000 0.00012 0.00012 0.62503 D37 1.19518 -0.00001 0.00000 -0.00031 -0.00031 1.19487 D38 -0.62431 -0.00001 0.00000 -0.00072 -0.00072 -0.62503 D39 3.10282 -0.00001 0.00000 -0.00014 -0.00014 3.10268 D40 -1.59200 -0.00001 0.00000 -0.00025 -0.00025 -1.59224 D41 2.87170 -0.00001 0.00000 -0.00066 -0.00066 2.87103 D42 0.31564 -0.00001 0.00000 -0.00008 -0.00008 0.31556 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.353023D-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) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(2,4) 1.076 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(2,10) 2.0208 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0209 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(10,12) 1.076 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1877 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.5032 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.197 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.0095 -DE/DX = 0.0 ! ! A5 A(1,2,5) 118.8832 -DE/DX = 0.0 ! ! A6 A(1,2,10) 101.8477 -DE/DX = 0.0 ! ! A7 A(4,2,5) 113.8244 -DE/DX = 0.0 ! ! A8 A(4,2,10) 100.5678 -DE/DX = 0.0 ! ! A9 A(5,2,10) 96.413 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8905 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0066 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8377 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8219 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4089 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5788 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1898 -DE/DX = 0.0 ! ! A17 A(10,9,14) 120.5095 -DE/DX = 0.0 ! ! A18 A(11,9,14) 118.1857 -DE/DX = 0.0 ! ! A19 A(2,10,9) 101.8435 -DE/DX = 0.0 ! ! A20 A(2,10,12) 100.6015 -DE/DX = 0.0 ! ! A21 A(2,10,13) 96.4465 -DE/DX = 0.0 ! ! A22 A(9,10,12) 118.9961 -DE/DX = 0.0 ! ! A23 A(9,10,13) 118.8516 -DE/DX = 0.0 ! ! A24 A(12,10,13) 113.8353 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8401 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4235 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5672 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.874 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.01 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8323 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -18.0737 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -164.5237 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 91.2316 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -177.7777 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 35.7724 -DE/DX = 0.0 ! ! D6 D(6,1,2,10) -68.4723 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -35.7548 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 177.7925 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 68.4815 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 164.5432 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 18.0904 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -91.2206 -DE/DX = 0.0 ! ! D13 D(1,2,10,9) 54.9605 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 177.8586 -DE/DX = 0.0 ! ! D15 D(1,2,10,13) -66.363 -DE/DX = 0.0 ! ! D16 D(4,2,10,9) 177.8621 -DE/DX = 0.0 ! ! D17 D(4,2,10,12) -59.2398 -DE/DX = 0.0 ! ! D18 D(4,2,10,13) 56.5386 -DE/DX = 0.0 ! ! D19 D(5,2,10,9) -66.3869 -DE/DX = 0.0 ! ! D20 D(5,2,10,12) 56.5111 -DE/DX = 0.0 ! ! D21 D(5,2,10,13) 172.2896 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9916 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.3475 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.8907 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.3597 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.3013 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.5394 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.8905 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.5515 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.2103 -DE/DX = 0.0 ! ! D31 D(11,9,10,2) 91.2266 -DE/DX = 0.0 ! ! D32 D(11,9,10,12) -18.1114 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -164.5025 -DE/DX = 0.0 ! ! D34 D(14,9,10,2) -68.4661 -DE/DX = 0.0 ! ! D35 D(14,9,10,12) -177.8041 -DE/DX = 0.0 ! ! D36 D(14,9,10,13) 35.8048 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 68.4787 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -35.7705 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 177.7785 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -91.2147 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 164.536 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 18.0851 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412527 0.001358 -0.277775 2 6 0 0.976029 1.207211 0.256693 3 1 0 1.804194 0.001741 -1.279804 4 1 0 1.298749 2.127102 -0.198741 5 1 0 0.821454 1.278996 1.317325 6 6 0 0.978561 -1.205136 0.256895 7 1 0 0.823823 -1.277054 1.317484 8 1 0 1.303395 -2.124434 -0.198227 9 6 0 -1.412467 -0.001519 0.277721 10 6 0 -0.978526 1.205253 -0.256639 11 1 0 -1.804028 -0.002097 1.279786 12 1 0 -1.303709 2.124288 0.198724 13 1 0 -0.824713 1.277012 -1.317374 14 6 0 -0.975973 -1.207147 -0.256890 15 1 0 -0.821355 -1.278559 -1.317528 16 1 0 -1.298717 -2.127116 0.198333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389341 0.000000 3 H 1.075856 2.121282 0.000000 4 H 2.130253 1.075996 2.437485 0.000000 5 H 2.127456 1.074238 3.056507 1.801541 0.000000 6 C 1.389182 2.412348 2.121242 3.378452 2.705569 7 H 2.127384 2.705553 3.056526 3.756697 2.556051 8 H 2.130077 3.378458 2.437464 4.251539 3.756661 9 C 2.879093 2.677010 3.573906 3.479761 2.776850 10 C 2.677115 2.020841 3.199818 2.457466 2.392223 11 H 3.573826 3.199666 4.423888 4.043112 2.921603 12 H 3.480204 2.457966 4.043552 2.632636 2.545998 13 H 2.777283 2.392745 2.922136 2.546190 3.106688 14 C 2.676911 3.146936 3.199546 4.036701 3.448159 15 H 2.776599 3.447871 2.921318 4.164739 4.022730 16 H 3.479644 4.036782 4.042892 5.000287 4.165197 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075993 1.801505 0.000000 9 C 2.676965 2.776525 3.479828 0.000000 10 C 3.147043 3.447923 4.037003 1.389296 0.000000 11 H 3.199439 2.921051 4.042884 1.075851 2.121261 12 H 4.036980 4.164990 5.000620 2.130053 1.075976 13 H 3.448359 4.022860 4.165473 2.127069 1.074228 14 C 2.020936 2.392239 2.457717 1.389199 2.412401 15 H 2.392467 3.106429 2.546154 2.127220 2.705459 16 H 2.457534 2.545639 2.632158 2.130118 3.378492 11 12 13 14 15 11 H 0.000000 12 H 2.437320 0.000000 13 H 3.056210 1.801629 0.000000 14 C 2.121130 3.378380 2.705282 0.000000 15 H 3.056312 3.756468 2.555573 1.074225 0.000000 16 H 2.437332 4.251407 3.756346 1.075981 1.801599 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 -1.412527 0.001360 0.277775 2 6 0 -0.976027 1.207213 -0.256693 3 1 0 -1.804194 0.001744 1.279804 4 1 0 -1.298745 2.127104 0.198741 5 1 0 -0.821452 1.278997 -1.317325 6 6 0 -0.978563 -1.205134 -0.256895 7 1 0 -0.823825 -1.277053 -1.317484 8 1 0 -1.303399 -2.124432 0.198227 9 6 0 1.412467 -0.001521 -0.277721 10 6 0 0.978528 1.205251 0.256639 11 1 0 1.804028 -0.002100 -1.279786 12 1 0 1.303713 2.124286 -0.198724 13 1 0 0.824715 1.277011 1.317374 14 6 0 0.975971 -1.207149 0.256890 15 1 0 0.821353 -1.278560 1.317528 16 1 0 1.298713 -2.127118 -0.198333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906098 4.0328737 2.4713650 1|1| IMPERIAL COLLEGE-CHWS-117|FTS|RHF|3-21G|C6H10|PTF11|10-Feb-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,1.412527,0.001358,-0.277775|C,0.976029,1.207211,0.25 6693|H,1.804194,0.001741,-1.279804|H,1.298749,2.127102,-0.198741|H,0.8 21454,1.278996,1.317325|C,0.978561,-1.205136,0.256895|H,0.823823,-1.27 7054,1.317484|H,1.303395,-2.124434,-0.198227|C,-1.412467,-0.001519,0.2 77721|C,-0.978526,1.205253,-0.256639|H,-1.804028,-0.002097,1.279786|H, -1.303709,2.124288,0.198724|H,-0.824713,1.277012,-1.317374|C,-0.975973 ,-1.207147,-0.25689|H,-0.821355,-1.278559,-1.317528|H,-1.298717,-2.127 116,0.198333||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD= 3.908e-009|RMSF=3.069e-005|Dipole=-0.0001156,-0.0002006,0.0000255|Pola r=0.,0.,0.,0.,0.,0.|Quadrupole=-4.0221158,2.4695072,1.5526086,-0.00782 52,-1.5061877,-0.0018364|PG=C01 [X(C6H10)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:29:02 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairb.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.412527,0.001358,-0.277775 C,0,0.976029,1.207211,0.256693 H,0,1.804194,0.001741,-1.279804 H,0,1.298749,2.127102,-0.198741 H,0,0.821454,1.278996,1.317325 C,0,0.978561,-1.205136,0.256895 H,0,0.823823,-1.277054,1.317484 H,0,1.303395,-2.124434,-0.198227 C,0,-1.412467,-0.001519,0.277721 C,0,-0.978526,1.205253,-0.256639 H,0,-1.804028,-0.002097,1.279786 H,0,-1.303709,2.124288,0.198724 H,0,-0.824713,1.277012,-1.317374 C,0,-0.975973,-1.207147,-0.25689 H,0,-0.821355,-1.278559,-1.317528 H,0,-1.298717,-2.127116,0.198333 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0759 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.0208 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0209 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1877 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.5032 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.197 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.0095 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 118.8832 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 101.8477 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 113.8244 calculate D2E/DX2 analytically ! ! A8 A(4,2,10) 100.5678 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 96.413 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8905 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0066 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8377 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8219 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4089 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5788 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1898 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 120.5095 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 118.1857 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 101.8435 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 100.6015 calculate D2E/DX2 analytically ! ! A21 A(2,10,13) 96.4465 calculate D2E/DX2 analytically ! ! A22 A(9,10,12) 118.9961 calculate D2E/DX2 analytically ! ! A23 A(9,10,13) 118.8516 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 113.8353 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8401 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4235 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5672 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.874 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.01 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8323 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -18.0737 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -164.5237 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,10) 91.2316 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -177.7777 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 35.7724 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,10) -68.4723 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -35.7548 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 177.7925 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 68.4815 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 164.5432 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 18.0904 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -91.2206 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,9) 54.9605 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,12) 177.8586 calculate D2E/DX2 analytically ! ! D15 D(1,2,10,13) -66.363 calculate D2E/DX2 analytically ! ! D16 D(4,2,10,9) 177.8621 calculate D2E/DX2 analytically ! ! D17 D(4,2,10,12) -59.2398 calculate D2E/DX2 analytically ! ! D18 D(4,2,10,13) 56.5386 calculate D2E/DX2 analytically ! ! D19 D(5,2,10,9) -66.3869 calculate D2E/DX2 analytically ! ! D20 D(5,2,10,12) 56.5111 calculate D2E/DX2 analytically ! ! D21 D(5,2,10,13) 172.2896 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.9916 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 66.3475 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.8907 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 66.3597 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -172.3013 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.5394 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -177.8905 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.5515 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.2103 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,2) 91.2266 calculate D2E/DX2 analytically ! ! D32 D(11,9,10,12) -18.1114 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -164.5025 calculate D2E/DX2 analytically ! ! D34 D(14,9,10,2) -68.4661 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,12) -177.8041 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,13) 35.8048 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 68.4787 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -35.7705 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 177.7785 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -91.2147 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 164.536 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 18.0851 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412527 0.001358 -0.277775 2 6 0 0.976029 1.207211 0.256693 3 1 0 1.804194 0.001741 -1.279804 4 1 0 1.298749 2.127102 -0.198741 5 1 0 0.821454 1.278996 1.317325 6 6 0 0.978561 -1.205136 0.256895 7 1 0 0.823823 -1.277054 1.317484 8 1 0 1.303395 -2.124434 -0.198227 9 6 0 -1.412467 -0.001519 0.277721 10 6 0 -0.978526 1.205253 -0.256639 11 1 0 -1.804028 -0.002097 1.279786 12 1 0 -1.303709 2.124288 0.198724 13 1 0 -0.824713 1.277012 -1.317374 14 6 0 -0.975973 -1.207147 -0.256890 15 1 0 -0.821355 -1.278559 -1.317528 16 1 0 -1.298717 -2.127116 0.198333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389341 0.000000 3 H 1.075856 2.121282 0.000000 4 H 2.130253 1.075996 2.437485 0.000000 5 H 2.127456 1.074238 3.056507 1.801541 0.000000 6 C 1.389182 2.412348 2.121242 3.378452 2.705569 7 H 2.127384 2.705553 3.056526 3.756697 2.556051 8 H 2.130077 3.378458 2.437464 4.251539 3.756661 9 C 2.879093 2.677010 3.573906 3.479761 2.776850 10 C 2.677115 2.020841 3.199818 2.457466 2.392223 11 H 3.573826 3.199666 4.423888 4.043112 2.921603 12 H 3.480204 2.457966 4.043552 2.632636 2.545998 13 H 2.777283 2.392745 2.922136 2.546190 3.106688 14 C 2.676911 3.146936 3.199546 4.036701 3.448159 15 H 2.776599 3.447871 2.921318 4.164739 4.022730 16 H 3.479644 4.036782 4.042892 5.000287 4.165197 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075993 1.801505 0.000000 9 C 2.676965 2.776525 3.479828 0.000000 10 C 3.147043 3.447923 4.037003 1.389296 0.000000 11 H 3.199439 2.921051 4.042884 1.075851 2.121261 12 H 4.036980 4.164990 5.000620 2.130053 1.075976 13 H 3.448359 4.022860 4.165473 2.127069 1.074228 14 C 2.020936 2.392239 2.457717 1.389199 2.412401 15 H 2.392467 3.106429 2.546154 2.127220 2.705459 16 H 2.457534 2.545639 2.632158 2.130118 3.378492 11 12 13 14 15 11 H 0.000000 12 H 2.437320 0.000000 13 H 3.056210 1.801629 0.000000 14 C 2.121130 3.378380 2.705282 0.000000 15 H 3.056312 3.756468 2.555573 1.074225 0.000000 16 H 2.437332 4.251407 3.756346 1.075981 1.801599 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 -1.412527 0.001360 0.277775 2 6 0 -0.976027 1.207213 -0.256693 3 1 0 -1.804194 0.001744 1.279804 4 1 0 -1.298745 2.127104 0.198741 5 1 0 -0.821452 1.278997 -1.317325 6 6 0 -0.978563 -1.205134 -0.256895 7 1 0 -0.823825 -1.277053 -1.317484 8 1 0 -1.303399 -2.124432 0.198227 9 6 0 1.412467 -0.001521 -0.277721 10 6 0 0.978528 1.205251 0.256639 11 1 0 1.804028 -0.002100 -1.279786 12 1 0 1.303713 2.124286 -0.198724 13 1 0 0.824715 1.277011 1.317374 14 6 0 0.975971 -1.207149 0.256890 15 1 0 0.821353 -1.278560 1.317528 16 1 0 1.298713 -2.127118 -0.198333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906098 4.0328737 2.4713650 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 231.7507278689 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairb.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -231.619322342 A.U. after 1 cycles NFock= 1 Conv=0.86D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in 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= 5.16D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.79D-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= 4.69D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.98D-10 5.75D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.15D-11 2.85D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.52D-12 5.29D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-14 8.14D-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= 1.45D+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= 6.98D-02 1.25D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03227 -0.95518 -0.87205 Alpha occ. eigenvalues -- -0.76457 -0.74766 -0.65470 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50791 -0.50747 -0.50300 Alpha occ. eigenvalues -- -0.47906 -0.33701 -0.28112 Alpha virt. eigenvalues -- 0.14420 0.20663 0.28004 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34103 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41866 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57359 0.88002 0.88839 0.89368 Alpha virt. eigenvalues -- 0.93598 0.97944 0.98267 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09162 1.12134 1.14688 1.20022 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29578 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34296 1.38372 1.40631 1.41949 1.43381 Alpha virt. eigenvalues -- 1.45971 1.48868 1.61264 1.62749 1.67685 Alpha virt. eigenvalues -- 1.77711 1.95814 2.00059 2.28231 2.30794 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303639 0.438413 0.407687 -0.044482 -0.049715 0.438528 2 C 0.438413 5.372833 -0.042366 0.387646 0.397077 -0.112829 3 H 0.407687 -0.042366 0.468693 -0.002376 0.002272 -0.042367 4 H -0.044482 0.387646 -0.002376 0.471746 -0.024071 0.003384 5 H -0.049715 0.397077 0.002272 -0.024071 0.474365 0.000556 6 C 0.438528 -0.112829 -0.042367 0.003384 0.000556 5.372970 7 H -0.049713 0.000554 0.002273 -0.000041 0.001853 0.397094 8 H -0.044499 0.003385 -0.002377 -0.000062 -0.000042 0.387657 9 C -0.052629 -0.055757 0.000011 0.001081 -0.006380 -0.055756 10 C -0.055742 0.093443 0.000218 -0.010538 -0.020994 -0.018433 11 H 0.000010 0.000217 0.000004 -0.000016 0.000398 0.000215 12 H 0.001080 -0.010528 -0.000016 -0.000290 -0.000561 0.000187 13 H -0.006373 -0.020969 0.000397 -0.000562 0.000958 0.000460 14 C -0.055775 -0.018442 0.000215 0.000187 0.000461 0.093185 15 H -0.006386 0.000461 0.000398 -0.000011 -0.000005 -0.020976 16 H 0.001081 0.000187 -0.000016 0.000000 -0.000011 -0.010530 7 8 9 10 11 12 1 C -0.049713 -0.044499 -0.052629 -0.055742 0.000010 0.001080 2 C 0.000554 0.003385 -0.055757 0.093443 0.000217 -0.010528 3 H 0.002273 -0.002377 0.000011 0.000218 0.000004 -0.000016 4 H -0.000041 -0.000062 0.001081 -0.010538 -0.000016 -0.000290 5 H 0.001853 -0.000042 -0.006380 -0.020994 0.000398 -0.000561 6 C 0.397094 0.387657 -0.055756 -0.018433 0.000215 0.000187 7 H 0.474337 -0.024074 -0.006387 0.000461 0.000399 -0.000011 8 H -0.024074 0.471740 0.001081 0.000186 -0.000016 0.000000 9 C -0.006387 0.001081 5.303731 0.438346 0.407681 -0.044502 10 C 0.000461 0.000186 0.438346 5.372950 -0.042378 0.387665 11 H 0.000399 -0.000016 0.407681 -0.042378 0.468777 -0.002379 12 H -0.000011 0.000000 -0.044502 0.387665 -0.002379 0.471750 13 H -0.000005 -0.000011 -0.049778 0.397079 0.002276 -0.024060 14 C -0.020993 -0.010521 0.438536 -0.112816 -0.042394 0.003386 15 H 0.000959 -0.000562 -0.049746 0.000554 0.002275 -0.000042 16 H -0.000562 -0.000291 -0.044493 0.003384 -0.002377 -0.000062 13 14 15 16 1 C -0.006373 -0.055775 -0.006386 0.001081 2 C -0.020969 -0.018442 0.000461 0.000187 3 H 0.000397 0.000215 0.000398 -0.000016 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000460 0.093185 -0.020976 -0.010530 7 H -0.000005 -0.020993 0.000959 -0.000562 8 H -0.000011 -0.010521 -0.000562 -0.000291 9 C -0.049778 0.438536 -0.049746 -0.044493 10 C 0.397079 -0.112816 0.000554 0.003384 11 H 0.002276 -0.042394 0.002275 -0.002377 12 H -0.024060 0.003386 -0.000042 -0.000062 13 H 0.474412 0.000552 0.001857 -0.000042 14 C 0.000552 5.373059 0.397091 0.387660 15 H 0.001857 0.397091 0.474366 -0.024063 16 H -0.000042 0.387660 -0.024063 0.471721 Mulliken charges: 1 1 C -0.225126 2 C -0.433325 3 H 0.207351 4 H 0.218406 5 H 0.223839 6 C -0.433345 7 H 0.223858 8 H 0.218407 9 C -0.225038 10 C -0.433386 11 H 0.207308 12 H 0.218386 13 H 0.223808 14 C -0.433391 15 H 0.223831 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017775 2 C 0.008920 6 C 0.008921 9 C -0.017730 10 C 0.008808 14 C 0.008856 APT charges: 1 1 C -0.212338 2 C 0.084100 3 H 0.027457 4 H 0.018008 5 H -0.009696 6 C 0.084212 7 H -0.009684 8 H 0.018030 9 C -0.212304 10 C 0.084215 11 H 0.027408 12 H 0.017974 13 H -0.009751 14 C 0.083998 15 H -0.009692 16 H 0.018063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184881 2 C 0.092412 6 C 0.092559 9 C -0.184897 10 C 0.092438 14 C 0.092369 Electronic spatial extent (au): = 569.9345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3740 YY= -35.6426 ZZ= -36.8758 XY= 0.0105 XZ= -2.0259 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3216 ZZ= 2.0883 XY= 0.0105 XZ= -2.0259 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0048 ZZZ= 0.0007 XYY= 0.0010 XXY= 0.0024 XXZ= 0.0029 XZZ= 0.0010 YZZ= -0.0002 YYZ= -0.0026 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7198 YYYY= -308.2188 ZZZZ= -86.5004 XXXY= 0.0734 XXXZ= -13.2369 YYYX= 0.0246 YYYZ= 0.0145 ZZZX= -2.6571 ZZZY= 0.0033 XXYY= -111.4803 XXZZ= -73.4779 YYZZ= -68.8274 XXYZ= 0.0065 YYXZ= -4.0284 ZZXY= 0.0027 N-N= 2.317507278689D+02 E-N=-1.001842135133D+03 KE= 2.312264218258D+02 Exact polarizability: 64.160 0.010 70.947 -5.796 0.006 49.767 Approx polarizability: 63.861 0.008 69.203 -7.396 0.007 45.878 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 --- -818.0257 -1.8831 -0.0009 -0.0004 -0.0003 3.3961 Low frequencies --- 4.7588 209.5755 395.7415 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0361062 2.5572643 0.4528084 Diagonal vibrational hyperpolarizability: -0.0161736 0.0471322 -0.0050773 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 -- -818.0257 209.5755 395.7415 Red. masses -- 9.8853 2.2192 6.7617 Frc consts -- 3.8974 0.0574 0.6239 IR Inten -- 5.8436 1.5744 0.0000 Raman Activ -- 0.0001 0.0000 16.9653 Depolar (P) -- 0.2193 0.7200 0.3822 Depolar (U) -- 0.3597 0.8372 0.5531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 3 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.04 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 11 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.04 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.24 0.01 -0.02 4 5 6 A A A Frequencies -- 419.0894 422.0404 497.1040 Red. masses -- 4.3765 1.9980 1.8040 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0000 6.3547 0.0000 Raman Activ -- 17.2356 0.0002 3.8784 Depolar (P) -- 0.7500 0.7311 0.5433 Depolar (U) -- 0.8571 0.8447 0.7041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 3 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0594 574.7533 876.0821 Red. masses -- 1.5777 2.6372 1.6023 Frc consts -- 0.2592 0.5133 0.7246 IR Inten -- 1.2890 0.0000 171.3376 Raman Activ -- 0.0001 36.1640 0.0054 Depolar (P) -- 0.7389 0.7494 0.7210 Depolar (U) -- 0.8498 0.8568 0.8379 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.01 2 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 3 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 11 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.5822 904.9612 909.6004 Red. masses -- 1.3911 1.1814 1.1445 Frc consts -- 0.6298 0.5700 0.5579 IR Inten -- 0.0961 30.2362 0.0012 Raman Activ -- 9.7551 0.0000 0.7420 Depolar (P) -- 0.7225 0.7078 0.7500 Depolar (U) -- 0.8389 0.8289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 3 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.20 -0.11 0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.19 0.07 8 1 0.32 0.02 0.16 0.42 -0.02 0.17 -0.20 -0.11 -0.25 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 6 -0.01 -0.03 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 11 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 12 1 -0.30 -0.02 -0.15 0.42 -0.02 0.17 0.21 0.11 0.26 13 1 0.13 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.19 -0.07 14 6 -0.01 0.03 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.13 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.30 0.02 -0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1306 1087.1655 1097.1465 Red. masses -- 1.2972 1.9462 1.2733 Frc consts -- 0.7938 1.3553 0.9030 IR Inten -- 3.4847 0.0000 38.4808 Raman Activ -- 0.0000 36.3048 0.0000 Depolar (P) -- 0.2961 0.1282 0.7289 Depolar (U) -- 0.4569 0.2272 0.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 3 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.24 0.29 0.10 -0.03 0.09 -0.01 0.24 0.08 0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 11 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 12 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.03 0.09 0.01 0.24 -0.08 0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3633 1135.3752 1137.1445 Red. masses -- 1.0525 1.7026 1.0261 Frc consts -- 0.7604 1.2932 0.7818 IR Inten -- 0.0005 4.2996 2.7732 Raman Activ -- 3.5537 0.0000 0.0000 Depolar (P) -- 0.7500 0.5670 0.0555 Depolar (U) -- 0.8571 0.7237 0.1052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 3 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 4 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.26 -0.16 -0.10 -0.31 0.27 0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 11 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 12 1 -0.26 0.16 0.10 -0.31 0.27 0.09 0.24 -0.12 -0.06 13 1 0.22 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.8086 1221.8717 1247.1309 Red. masses -- 1.2576 1.1707 1.2331 Frc consts -- 1.0053 1.0298 1.1300 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9626 12.5102 7.7172 Depolar (P) -- 0.6635 0.0858 0.7500 Depolar (U) -- 0.7977 0.1580 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 3 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.07 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 11 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.16 0.00 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1266.9250 1367.8323 1391.5482 Red. masses -- 1.3424 1.4598 1.8728 Frc consts -- 1.2695 1.6092 2.1366 IR Inten -- 6.1962 2.9438 0.0000 Raman Activ -- 0.0000 0.0001 23.8685 Depolar (P) -- 0.7500 0.5771 0.2104 Depolar (U) -- 0.8571 0.7319 0.3476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 3 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 4 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 11 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 12 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8825 1414.3845 1575.2244 Red. masses -- 1.3656 1.9619 1.4004 Frc consts -- 1.6039 2.3124 2.0474 IR Inten -- 0.0006 1.1732 4.9197 Raman Activ -- 26.1220 0.0131 0.0000 Depolar (P) -- 0.7500 0.7392 0.0590 Depolar (U) -- 0.8571 0.8500 0.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 3 1 0.00 0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 4 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 -0.08 -0.20 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 6 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 11 1 0.00 -0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 12 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 -0.08 0.20 0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 14 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.19 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9314 1677.6758 1679.4125 Red. masses -- 1.2439 1.4323 1.2231 Frc consts -- 1.8901 2.3752 2.0326 IR Inten -- 0.0000 0.1971 11.5136 Raman Activ -- 18.3324 0.0061 0.0224 Depolar (P) -- 0.7500 0.7500 0.7471 Depolar (U) -- 0.8571 0.8571 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.05 -0.03 3 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.30 -0.07 -0.15 0.31 5 1 -0.08 0.26 0.02 -0.11 0.35 0.03 0.07 -0.31 -0.04 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.02 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 0.11 0.33 -0.03 0.07 0.32 -0.04 8 1 -0.07 0.19 0.29 0.01 0.08 0.28 -0.07 0.15 0.31 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 11 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.16 0.33 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.08 0.34 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.08 -0.34 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.28 -0.07 -0.16 0.33 31 32 33 A A A Frequencies -- 1680.6556 1732.0104 3299.2446 Red. masses -- 1.2187 2.5175 1.0605 Frc consts -- 2.0281 4.4497 6.8010 IR Inten -- 0.0139 0.0000 18.9667 Raman Activ -- 18.7094 3.3560 0.0597 Depolar (P) -- 0.7470 0.7500 0.6278 Depolar (U) -- 0.8552 0.8571 0.7714 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 6 -0.01 -0.06 0.04 0.02 0.11 -0.03 0.00 -0.03 0.01 3 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 5 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.27 6 6 -0.01 0.06 0.04 -0.02 0.12 0.03 0.00 0.03 0.01 7 1 -0.08 -0.34 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 8 1 0.06 -0.16 -0.34 0.03 -0.02 -0.22 -0.11 -0.31 0.16 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 11 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 12 1 -0.05 0.14 0.31 -0.03 0.02 0.22 -0.11 -0.33 0.17 13 1 0.07 0.31 -0.04 0.04 0.32 -0.06 0.05 -0.01 -0.26 14 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.04 -0.04 0.32 0.06 0.04 0.01 -0.24 16 1 -0.05 -0.15 0.32 0.03 0.02 -0.22 -0.10 0.31 0.16 34 35 36 A A A Frequencies -- 3299.7493 3304.0235 3306.1060 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7928 6.8400 6.8075 IR Inten -- 0.0196 0.0038 42.1182 Raman Activ -- 48.6563 148.4349 0.0083 Depolar (P) -- 0.7500 0.2707 0.5244 Depolar (U) -- 0.8571 0.4260 0.6880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 3 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 4 1 0.11 -0.31 -0.16 0.10 -0.29 -0.15 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.05 0.01 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.06 -0.01 -0.33 -0.04 0.01 0.22 -0.06 0.02 0.33 8 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 12 1 0.10 0.31 -0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 13 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.06 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.33 0.04 0.01 -0.23 0.06 0.02 -0.34 16 1 -0.11 0.33 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8809 3319.4762 3372.6251 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0504 7.0345 7.4699 IR Inten -- 26.6170 0.0006 6.2233 Raman Activ -- 0.0049 320.6183 0.0129 Depolar (P) -- 0.1573 0.1408 0.7392 Depolar (U) -- 0.2718 0.2469 0.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 3 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.37 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.36 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.2462 3378.6119 3383.1230 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4945 7.4894 7.5001 IR Inten -- 0.0089 0.0010 43.2523 Raman Activ -- 124.6639 93.2642 0.0266 Depolar (P) -- 0.6443 0.7496 0.6346 Depolar (U) -- 0.7837 0.8569 0.7764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 3 1 0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 0.16 4 1 0.10 -0.30 -0.14 0.09 -0.26 -0.12 -0.09 0.26 0.13 5 1 0.06 0.03 -0.37 0.05 0.02 -0.35 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.34 -0.06 0.03 0.39 -0.06 0.03 0.36 8 1 0.09 0.27 -0.13 -0.10 -0.29 0.14 -0.09 -0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 11 1 -0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 12 1 -0.09 -0.27 0.13 0.10 0.30 -0.14 -0.09 -0.27 0.13 13 1 -0.05 0.03 0.32 0.06 -0.03 -0.39 -0.06 0.03 0.37 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.36 -0.05 -0.02 0.36 -0.06 -0.03 0.37 16 1 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13758 447.50750 730.26090 X 0.99990 0.00071 -0.01382 Y -0.00071 1.00000 0.00002 Z 0.01382 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19355 0.11861 Rotational constants (GHZ): 4.59061 4.03287 2.47136 1 imaginary frequencies ignored. Zero-point vibrational energy 400702.9 (Joules/Mol) 95.77029 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.38 602.98 607.22 715.22 (Kelvin) 759.76 826.94 1260.49 1261.20 1302.04 1308.71 1466.30 1564.19 1578.55 1593.25 1633.55 1636.10 1675.90 1758.00 1794.34 1822.82 1968.00 2002.12 2031.38 2034.98 2266.39 2310.57 2413.80 2416.30 2418.09 2491.97 4746.87 4747.60 4753.75 4756.74 4772.25 4775.98 4852.45 4860.54 4861.06 4867.55 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.851 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.889 7.781 Vibration 1 0.642 1.826 2.047 Vibration 2 0.762 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816455D-57 -57.088068 -131.450133 Total V=0 0.129408D+14 13.111962 30.191408 Vib (Bot) 0.217709D-69 -69.662123 -160.402965 Vib (Bot) 1 0.947869D+00 -0.023252 -0.053539 Vib (Bot) 2 0.451785D+00 -0.345068 -0.794548 Vib (Bot) 3 0.419270D+00 -0.377506 -0.869241 Vib (Bot) 4 0.415399D+00 -0.381534 -0.878515 Vib (Bot) 5 0.331470D+00 -0.479556 -1.104218 Vib (Bot) 6 0.303409D+00 -0.517972 -1.192674 Vib (Bot) 7 0.266518D+00 -0.574273 -1.322314 Vib (V=0) 0.345070D+01 0.537907 1.238576 Vib (V=0) 1 0.157166D+01 0.196359 0.452132 Vib (V=0) 2 0.117388D+01 0.069623 0.160312 Vib (V=0) 3 0.115252D+01 0.061650 0.141954 Vib (V=0) 4 0.115004D+01 0.060714 0.139800 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108486D+01 0.035372 0.081448 Vib (V=0) 7 0.106660D+01 0.028000 0.064473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128309D+06 5.108258 11.762198 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011288 0.000077674 0.000058609 2 6 -0.000107867 -0.000014345 -0.000052853 3 1 0.000011475 -0.000009570 0.000013272 4 1 0.000001300 -0.000006190 0.000007294 5 1 0.000040271 -0.000007872 0.000000731 6 6 -0.000002614 -0.000020469 -0.000017541 7 1 0.000035426 0.000015483 0.000004561 8 1 -0.000026643 -0.000004076 -0.000003363 9 6 0.000006339 -0.000018163 0.000034540 10 6 0.000014724 -0.000084297 -0.000012035 11 1 -0.000016028 0.000003979 -0.000000615 12 1 0.000045635 0.000025807 -0.000004420 13 1 0.000019627 0.000043989 -0.000005365 14 6 -0.000006141 0.000023927 -0.000010210 15 1 -0.000012586 -0.000018038 -0.000005683 16 1 0.000008371 -0.000007841 -0.000006921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107867 RMS 0.000030695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065703 RMS 0.000016069 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07449 0.00547 0.01089 0.01454 0.01663 Eigenvalues --- 0.02071 0.02900 0.03079 0.04507 0.04660 Eigenvalues --- 0.04987 0.05227 0.06163 0.06298 0.06414 Eigenvalues --- 0.06665 0.06713 0.06839 0.07155 0.08316 Eigenvalues --- 0.08362 0.08700 0.10403 0.12711 0.13931 Eigenvalues --- 0.16249 0.17250 0.18086 0.36653 0.38833 Eigenvalues --- 0.38928 0.39062 0.39135 0.39258 0.39263 Eigenvalues --- 0.39642 0.39720 0.39824 0.39825 0.47165 Eigenvalues --- 0.51474 0.54405 Eigenvectors required to have negative eigenvalues: R6 R9 R1 R10 R12 1 0.55179 -0.55169 -0.14753 -0.14749 0.14743 R3 D4 D39 D8 D35 1 0.14742 0.11266 0.11263 0.11259 0.11255 Angle between quadratic step and forces= 52.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027790 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 -0.00006 0.00000 -0.00014 -0.00014 2.62534 R2 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R3 2.62517 0.00001 0.00000 0.00016 0.00016 2.62534 R4 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R5 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R6 3.81884 -0.00007 0.00000 -0.00077 -0.00077 3.81806 R7 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 3.81902 0.00001 0.00000 -0.00095 -0.00095 3.81806 R10 2.62539 0.00002 0.00000 -0.00005 -0.00005 2.62534 R11 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R12 2.62521 0.00000 0.00000 0.00013 0.00013 2.62534 R13 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R14 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R15 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R16 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 A1 2.06276 0.00000 0.00000 0.00006 0.00006 2.06283 A2 2.10318 0.00002 0.00000 -0.00004 -0.00004 2.10314 A3 2.06293 -0.00002 0.00000 -0.00010 -0.00010 2.06283 A4 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A5 2.07490 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A6 1.77758 0.00000 0.00000 0.00005 0.00005 1.77762 A7 1.98661 0.00000 0.00000 -0.00010 -0.00010 1.98651 A8 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A9 1.68272 0.00003 0.00000 0.00044 0.00044 1.68316 A10 2.07503 -0.00002 0.00000 -0.00029 -0.00029 2.07474 A11 2.07706 0.00002 0.00000 0.00002 0.00002 2.07708 A12 1.77740 0.00000 0.00000 0.00022 0.00022 1.77762 A13 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A14 1.68265 0.00003 0.00000 0.00051 0.00051 1.68316 A15 1.75543 -0.00002 0.00000 -0.00015 -0.00015 1.75528 A16 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A17 2.10329 -0.00001 0.00000 -0.00015 -0.00015 2.10314 A18 2.06273 0.00001 0.00000 0.00010 0.00010 2.06283 A19 1.77751 0.00002 0.00000 0.00012 0.00012 1.77762 A20 1.75583 -0.00004 0.00000 -0.00054 -0.00054 1.75528 A21 1.68331 -0.00002 0.00000 -0.00015 -0.00015 1.68316 A22 2.07687 0.00001 0.00000 0.00020 0.00020 2.07708 A23 2.07435 0.00003 0.00000 0.00039 0.00039 2.07474 A24 1.98680 -0.00002 0.00000 -0.00029 -0.00029 1.98651 A25 1.77745 -0.00002 0.00000 0.00018 0.00018 1.77762 A26 1.68291 0.00001 0.00000 0.00025 0.00025 1.68316 A27 1.75523 0.00001 0.00000 0.00006 0.00006 1.75528 A28 2.07474 0.00001 0.00000 0.00000 0.00000 2.07474 A29 2.07712 0.00001 0.00000 -0.00004 -0.00004 2.07707 A30 1.98675 -0.00001 0.00000 -0.00024 -0.00024 1.98651 D1 -0.31545 -0.00001 0.00000 -0.00012 -0.00012 -0.31556 D2 -2.87148 0.00002 0.00000 0.00045 0.00045 -2.87103 D3 1.59229 -0.00001 0.00000 -0.00005 -0.00005 1.59224 D4 -3.10281 0.00000 0.00000 0.00012 0.00012 -3.10268 D5 0.62435 0.00002 0.00000 0.00069 0.00069 0.62503 D6 -1.19507 0.00000 0.00000 0.00019 0.00019 -1.19487 D7 -0.62404 -0.00002 0.00000 -0.00099 -0.00099 -0.62503 D8 3.10306 -0.00001 0.00000 -0.00038 -0.00038 3.10268 D9 1.19523 0.00000 0.00000 -0.00035 -0.00035 1.19487 D10 2.87182 -0.00002 0.00000 -0.00079 -0.00079 2.87103 D11 0.31574 -0.00001 0.00000 -0.00017 -0.00017 0.31556 D12 -1.59210 0.00001 0.00000 -0.00014 -0.00014 -1.59224 D13 0.95924 0.00001 0.00000 0.00026 0.00026 0.95950 D14 3.10422 0.00001 0.00000 0.00032 0.00032 3.10453 D15 -1.15825 -0.00002 0.00000 -0.00014 -0.00014 -1.15839 D16 3.10428 0.00001 0.00000 0.00025 0.00025 3.10453 D17 -1.03393 0.00001 0.00000 0.00031 0.00031 -1.03362 D18 0.98678 -0.00002 0.00000 -0.00014 -0.00014 0.98664 D19 -1.15867 0.00001 0.00000 0.00028 0.00028 -1.15839 D20 0.98631 0.00002 0.00000 0.00034 0.00034 0.98664 D21 3.00702 -0.00001 0.00000 -0.00012 -0.00012 3.00690 D22 -0.95978 0.00001 0.00000 0.00028 0.00028 -0.95950 D23 1.15798 0.00001 0.00000 0.00041 0.00041 1.15839 D24 -3.10478 0.00000 0.00000 0.00024 0.00024 -3.10453 D25 1.15820 -0.00001 0.00000 0.00020 0.00020 1.15839 D26 -3.00722 0.00000 0.00000 0.00033 0.00033 -3.00690 D27 -0.98680 -0.00001 0.00000 0.00016 0.00016 -0.98664 D28 -3.10478 0.00000 0.00000 0.00024 0.00024 -3.10453 D29 -0.98701 0.00000 0.00000 0.00037 0.00037 -0.98664 D30 1.03342 -0.00001 0.00000 0.00020 0.00020 1.03362 D31 1.59220 -0.00001 0.00000 0.00004 0.00004 1.59224 D32 -0.31610 0.00002 0.00000 0.00054 0.00054 -0.31556 D33 -2.87111 -0.00001 0.00000 0.00008 0.00008 -2.87103 D34 -1.19496 -0.00001 0.00000 0.00008 0.00008 -1.19487 D35 -3.10327 0.00002 0.00000 0.00058 0.00058 -3.10268 D36 0.62491 -0.00001 0.00000 0.00012 0.00012 0.62503 D37 1.19518 -0.00001 0.00000 -0.00031 -0.00031 1.19487 D38 -0.62431 -0.00001 0.00000 -0.00072 -0.00072 -0.62503 D39 3.10282 -0.00001 0.00000 -0.00014 -0.00014 3.10268 D40 -1.59200 -0.00001 0.00000 -0.00025 -0.00025 -1.59224 D41 2.87170 -0.00001 0.00000 -0.00066 -0.00066 2.87103 D42 0.31564 -0.00001 0.00000 -0.00008 -0.00008 0.31556 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.352980D-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) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(2,4) 1.076 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(2,10) 2.0208 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0209 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(10,12) 1.076 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1877 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.5032 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.197 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.0095 -DE/DX = 0.0 ! ! A5 A(1,2,5) 118.8832 -DE/DX = 0.0 ! ! A6 A(1,2,10) 101.8477 -DE/DX = 0.0 ! ! A7 A(4,2,5) 113.8244 -DE/DX = 0.0 ! ! A8 A(4,2,10) 100.5678 -DE/DX = 0.0 ! ! A9 A(5,2,10) 96.413 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8905 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0066 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8377 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8219 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4089 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5788 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1898 -DE/DX = 0.0 ! ! A17 A(10,9,14) 120.5095 -DE/DX = 0.0 ! ! A18 A(11,9,14) 118.1857 -DE/DX = 0.0 ! ! A19 A(2,10,9) 101.8435 -DE/DX = 0.0 ! ! A20 A(2,10,12) 100.6015 -DE/DX = 0.0 ! ! A21 A(2,10,13) 96.4465 -DE/DX = 0.0 ! ! A22 A(9,10,12) 118.9961 -DE/DX = 0.0 ! ! A23 A(9,10,13) 118.8516 -DE/DX = 0.0 ! ! A24 A(12,10,13) 113.8353 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8401 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4235 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5672 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.874 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.01 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8323 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -18.0737 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -164.5237 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 91.2316 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -177.7777 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 35.7724 -DE/DX = 0.0 ! ! D6 D(6,1,2,10) -68.4723 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -35.7548 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 177.7925 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 68.4815 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 164.5432 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 18.0904 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -91.2206 -DE/DX = 0.0 ! ! D13 D(1,2,10,9) 54.9605 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 177.8586 -DE/DX = 0.0 ! ! D15 D(1,2,10,13) -66.363 -DE/DX = 0.0 ! ! D16 D(4,2,10,9) 177.8621 -DE/DX = 0.0 ! ! D17 D(4,2,10,12) -59.2398 -DE/DX = 0.0 ! ! D18 D(4,2,10,13) 56.5386 -DE/DX = 0.0 ! ! D19 D(5,2,10,9) -66.3869 -DE/DX = 0.0 ! ! D20 D(5,2,10,12) 56.5111 -DE/DX = 0.0 ! ! D21 D(5,2,10,13) 172.2896 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9916 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.3475 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.8907 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.3597 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.3013 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.5394 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.8905 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.5515 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.2103 -DE/DX = 0.0 ! ! D31 D(11,9,10,2) 91.2266 -DE/DX = 0.0 ! ! D32 D(11,9,10,12) -18.1114 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -164.5025 -DE/DX = 0.0 ! ! D34 D(14,9,10,2) -68.4661 -DE/DX = 0.0 ! ! D35 D(14,9,10,12) -177.8041 -DE/DX = 0.0 ! ! D36 D(14,9,10,13) 35.8048 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 68.4787 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -35.7705 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 177.7785 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -91.2147 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 164.536 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 18.0851 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RHF|3-21G|C6H10|PTF11|10-Feb-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.412527,0.001358,-0.277775|C,0.976029,1.20721 1,0.256693|H,1.804194,0.001741,-1.279804|H,1.298749,2.127102,-0.198741 |H,0.821454,1.278996,1.317325|C,0.978561,-1.205136,0.256895|H,0.823823 ,-1.277054,1.317484|H,1.303395,-2.124434,-0.198227|C,-1.412467,-0.0015 19,0.277721|C,-0.978526,1.205253,-0.256639|H,-1.804028,-0.002097,1.279 786|H,-1.303709,2.124288,0.198724|H,-0.824713,1.277012,-1.317374|C,-0. 975973,-1.207147,-0.25689|H,-0.821355,-1.278559,-1.317528|H,-1.298717, -2.127116,0.198333||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223 |RMSD=8.650e-010|RMSF=3.069e-005|ZeroPoint=0.1526197|Thermal=0.1579796 |Dipole=-0.0001156,-0.0002006,0.0000255|DipoleDeriv=-0.6883192,-0.0007 638,0.0143679,-0.0010323,0.02385,0.0000367,-0.3472057,-0.0002308,0.027 4547,0.1424568,0.1231189,-0.0551874,0.1158248,0.0135191,-0.088023,0.09 28617,0.1032533,0.0963234,0.1460451,0.0001388,0.0348246,0.0001435,0.03 14837,0.0000249,0.1520421,0.0001441,-0.0951566,0.0889421,-0.1254485,0. 000957,-0.06524,-0.0656133,0.0309641,0.027847,0.0326242,0.0306944,0.03 96403,-0.008215,0.0297424,-0.0260692,0.0244103,0.0201348,-0.0231734,-0 .0378286,-0.0931374,0.1432855,-0.1227799,-0.0554539,-0.1153991,0.01309 03,0.0878718,0.0929929,-0.1031916,0.0962617,0.039525,0.0082481,0.02984 15,0.0261066,0.0245164,-0.0200889,-0.0231989,0.0377447,-0.0930939,0.08 85902,0.1257953,0.0010171,0.0655524,-0.0652168,-0.0309483,0.027892,-0. 032515,0.0307179,-0.6883859,-0.0006202,0.0143728,-0.0008152,0.0239042, -0.0000236,-0.3472577,-0.000438,0.0275687,0.1433701,-0.1233177,-0.0552 142,-0.1154286,0.0129089,0.0879559,0.0930811,-0.1031719,0.0963672,0.14 60427,0.0001026,0.0348157,0.0000823,0.0314645,0.0000621,0.1520812,0.00 01823,-0.0952843,0.088376,0.1259931,0.0009568,0.0655635,-0.0651147,-0. 0309643,0.0278254,-0.0325443,0.0306597,0.0394391,0.0084091,0.0295741,0 .0261141,0.0245301,-0.0201332,-0.0232539,0.0378439,-0.0932226,0.142309 2,0.1230396,-0.0552652,0.1158656,0.0134009,-0.0879817,0.0927434,0.1033 474,0.0962828,0.0396186,-0.0082425,0.0297255,-0.0260648,0.024447,0.020 1884,-0.0231139,-0.0378087,-0.0931412,0.0890644,-0.1254581,0.0009252,- 0.0652037,-0.0655806,0.0309243,0.0278368,0.032589,0.0307054|Polar=64.1 603839,-0.0101374,70.9473237,-5.7964095,-0.0062375,49.7665181|PolarDer iv=12.82703,0.0170222,-1.0521619,-3.2028764,0.0014363,-1.4421285,0.025 0517,-0.9567864,0.0037018,0.0022788,-4.0912021,-0.0006777,-1.8019273,0 .0008047,-1.7559755,0.011077,0.0021923,3.293036,-4.7050364,0.9503758,3 .6736292,6.4967961,0.7635206,1.4263928,4.1478657,1.3814638,-1.5182649, -1.0660551,3.5201072,0.7039985,1.1588756,1.9468328,3.2467821,1.5798377 ,-0.0314614,-2.2023794,1.8125402,0.0001016,0.5066406,-2.0925847,-0.000 8744,0.8806542,-0.0002566,1.0066467,0.0030838,-0.0005661,-1.2743466,0. 0007627,-2.4364135,-0.0023194,-0.1869784,3.9470504,0.0040772,-6.811326 8,2.0588482,2.3112427,1.7141223,-1.337254,-0.4856726,-0.1762237,0.9283 571,2.9525477,7.887169,-0.4090007,-1.3577683,0.6581174,-0.4506079,-0.9 443586,-2.1138771,0.6417241,2.2485405,-0.6340302,0.400806,0.5624395,-0 .4161247,0.731266,-0.1200239,0.1362857,-0.07744,0.578088,1.6773924,0.1 957315,1.6144893,0.3471947,0.5152721,0.3466873,1.0470416,0.7698696,2.1 500017,6.658831,-4.7294242,-0.972662,3.6568995,6.4911,-0.75769,1.42931 81,-4.1732096,1.3636143,1.5248755,1.0703138,3.5212752,-0.7031015,1.165 1385,-1.9525967,3.240944,1.58144,0.0313767,-2.2009847,0.4054078,-0.561 0272,-0.4143865,0.7318591,0.1188283,0.1361097,0.0760716,0.5799181,-1.6 755246,-0.1974423,1.613898,-0.3462302,0.5175081,-0.3470654,1.0450794,0 .7724254,-2.14758,6.6587309,2.0748679,-2.3172391,1.7229084,-1.3376857, 0.485247,-0.1753666,-0.9367014,2.9630756,-7.8726706,0.4085262,-1.35424 23,-0.6577382,-0.4527943,0.9476393,-2.1084705,0.6458634,-2.24661,-0.63 26368,-12.8304959,-0.012848,1.0520002,3.2026117,-0.0006808,1.4411818,- 0.0039267,0.9579421,0.0101277,0.0007243,4.091355,0.0032129,1.8019101,- 0.00021,1.7549507,-0.0117115,0.0023323,-3.2959734,4.6997881,0.9660282, -3.661988,-6.4946558,0.7549893,-1.4244547,4.160339,-1.3652564,-1.52817 ,-1.0723762,-3.5197758,0.7020556,-1.1650618,1.9508264,-3.2369485,-1.57 56363,-0.0344704,2.20569,-1.8120604,-0.0008779,-0.5062963,2.0925303,0. 0009431,-0.8799118,-0.0001774,-1.0065235,-0.0025534,0.0014857,1.274508 ,-0.0016147,2.4354892,0.0026672,0.1868393,-3.9467683,-0.0047697,6.8121 747,-2.0739289,2.319036,-1.7240544,1.3386203,-0.4855249,0.1740663,0.93 75996,-2.9641255,7.8699918,-0.408532,1.3551423,0.6583789,0.4547606,-0. 9480793,2.1089578,-0.6474955,2.2470746,0.6335781,-0.4057062,0.5623393, 0.4135182,-0.7323338,-0.1170353,-0.1395184,-0.075652,-0.5816372,1.6744 261,0.1979945,-1.614497,0.3455857,-0.517836,0.3488409,-1.045735,-0.777 3884,2.1479575,-6.6602781,4.7428786,-0.951122,-3.6645813,-6.4914567,-0 .7629811,-1.4266831,-4.1578248,-1.379365,1.510275,1.0641835,-3.5214235 ,-0.7063164,-1.1570513,-1.9472162,-3.2489542,-1.5800884,0.0277755,2.20 2084,-0.4042623,-0.5617738,0.4149302,-0.7321145,0.1201248,-0.1362463,0 .0775082,-0.5775814,-1.6759444,-0.1957149,-1.6138728,-0.3460383,-0.516 0548,-0.3463245,-1.0464638,-0.7691273,-2.1486149,-6.6592461,-2.0612526 ,-2.3110353,-1.7150554,1.3361781,0.4853936,0.1765244,-0.9276045,-2.952 0209,-7.8879151,0.4084491,1.3563534,-0.6575895,0.4487929,0.9438715,2.1 128081,-0.641072,-2.2478219,0.6327309|HyperPolar=0.0116423,0.0002277,- 0.0157935,-0.0349533,0.005131,-0.0008367,0.0034269,-0.0140852,0.008055 1,-0.0057912|PG=C01 [X(C6H10)]|NImag=1||0.32251617,-0.00033099,0.72078 366,-0.22597859,-0.00040104,0.66426345,-0.08684746,-0.02466072,0.05141 767,0.12184605,0.07061188,-0.29697114,-0.10695922,0.05902859,0.7581067 0,0.05593762,-0.10076607,-0.17426479,-0.15218825,0.02430150,0.69035011 ,-0.08528482,-0.00000269,0.10301505,0.00087569,0.00006375,0.01136819,0 .07955121,-0.00000947,-0.07088059,0.00009792,0.01102578,0.00183170,-0. 03516485,0.00000079,0.07346156,0.11278263,0.00011510,-0.31987616,0.004 75374,0.00298742,-0.01143299,-0.12439331,-0.00011928,0.33877190,0.0082 3855,0.02431125,-0.00727576,-0.06527103,-0.09009977,0.04771082,-0.0042 1630,-0.00075595,-0.00242253,0.07326289,-0.01415482,-0.02240433,0.0180 2005,-0.07409880,-0.28448021,0.10773496,0.00047295,0.00125015,-0.00032 087,0.08289462,0.30523011,-0.00674575,-0.01034801,0.00862180,0.0495395 7,0.10944450,-0.12204038,-0.00225354,0.00028184,0.00035946,-0.04909542 ,-0.11942608,0.12119878,-0.00314843,0.01573926,0.01882377,-0.03467325, -0.00732940,0.04477757,0.00580652,0.00303012,0.00340352,-0.00048762,0. 00163896,0.01141626,0.05644491,0.00553293,0.00192041,-0.03518695,0.002 64573,-0.06874735,-0.01333582,0.00074763,-0.00461165,-0.00226043,-0.00 307411,0.00450757,0.03077516,-0.00445334,0.06640068,0.00219842,0.00632 144,-0.01046063,0.05749596,-0.02142815,-0.36364142,0.00128028,-0.00157 163,0.00119723,0.00149707,-0.00228054,-0.01110130,-0.05580403,0.020538 83,0.38463571,-0.08674407,0.02501362,0.05125815,0.09449277,-0.03977602 ,-0.00938324,0.00088623,-0.01102878,0.00475622,-0.00242417,0.00333627, -0.00039449,-0.01290164,0.00033336,-0.00385359,0.12221270,-0.07026387, -0.29735035,0.10723624,0.04010657,-0.07386430,0.01067699,-0.00007165,0 .00181626,-0.00298501,-0.00095670,-0.00402340,-0.00444070,-0.00678926, 0.00129259,-0.00109683,-0.06027942,0.75813020,0.05580505,0.10107028,-0 .17436690,-0.00935021,-0.01068990,0.01704308,0.01129608,0.03518748,-0. 01143665,0.00436806,-0.00396396,0.00021896,-0.00074220,-0.00051476,0.0 0094878,-0.15229940,-0.02481423,0.69036025,-0.00310946,-0.01574177,0.0 1875522,-0.01291475,0.00675915,-0.00074444,0.00582143,-0.00300719,0.00 340112,0.00028819,-0.00003701,0.00015360,0.00224376,0.00001367,-0.0006 3649,-0.03471832,0.00739619,0.04485140,0.05646269,-0.00555515,0.001885 09,0.03522541,-0.00036433,0.00130759,0.00051222,-0.00072478,-0.0046186 2,0.00226868,-0.00039490,0.00021059,-0.00057236,-0.00000880,-0.0004673 2,-0.00081602,-0.00256818,-0.06873392,0.01337314,0.00442386,0.06641241 ,0.00221368,-0.00632557,-0.01046301,-0.00386151,0.00109095,0.00094815, 0.00128100,0.00157416,0.00119877,0.00077260,-0.00000937,0.00057014,-0. 00063691,0.00081500,0.00023620,0.05755521,0.02149793,-0.36363823,-0.05 587011,-0.02059575,0.38463029,0.00826426,-0.02425095,-0.00722793,-0.00 241069,0.00096036,0.00436289,-0.00422107,0.00074367,-0.00242504,0.0004 1172,-0.00054426,0.00043515,0.00028719,0.00039602,0.00077257,-0.065659 16,0.09061162,0.04792795,-0.00049093,0.00307583,0.00149715,0.07363154, 0.01422101,-0.02244134,-0.01802959,-0.00333201,-0.00402556,0.00397504, -0.00048610,0.00125125,0.00031513,0.00054793,-0.00125360,-0.00073254,0 .00003713,0.00021158,0.00001094,0.07460388,-0.28417772,-0.10757225,-0. 00164485,0.00450333,0.00227989,-0.08342849,0.30494228,-0.00676478,0.01 033799,0.00862441,-0.00040206,0.00444105,0.00022099,-0.00225613,-0.000 28620,0.00035821,0.00043352,0.00073361,0.00084865,0.00015284,0.0005735 0,0.00057043,0.04976406,-0.10927654,-0.12196896,0.01148127,-0.03075476 ,-0.01109472,-0.04934392,0.11925638,0.12112045,-0.02098756,0.00009243, 0.00093998,-0.02610019,-0.00235928,0.00468348,0.00038664,0.00000100,-0 .00031089,-0.00097723,-0.00017991,-0.00064921,0.00054618,-0.00200571,0 .00091403,-0.02636340,0.00219564,0.00468673,0.00056526,0.00200771,0.00 092274,-0.00096232,0.00017860,-0.00064120,0.32248411,0.00008133,-0.105 99942,0.00001145,-0.12021382,0.04593673,0.00347699,0.00000567,-0.00089 579,0.00000129,0.00599244,-0.00028420,0.00329490,0.01264682,0.00042746 ,0.00390676,0.12006986,0.04617945,-0.00345664,-0.01264422,0.00040286,- 0.00390915,-0.00599113,-0.00029686,-0.00329742,-0.00045865,0.72088920, 0.00093982,-0.00001408,0.00498212,0.00374512,-0.00680796,0.00071640,0. 00027002,0.00000018,0.00049340,-0.00237286,-0.00070451,-0.00083902,-0. 00337351,-0.00185230,0.00134686,0.00375975,0.00682763,0.00071300,-0.00 338534,0.00184669,0.00134645,-0.00237486,0.00069899,-0.00084087,-0.225 94957,-0.00018819,0.66432393,-0.02634502,0.12005792,0.00373715,0.12361 208,-0.06095967,-0.00055038,0.00054041,0.00043107,-0.00021195,-0.01565 255,0.00122069,-0.00685307,-0.02113943,-0.00135850,-0.00551327,-0.0909 3514,-0.04891646,0.00536422,0.00920789,-0.00020353,0.00305244,0.005565 24,0.00007589,0.00355284,-0.08673394,0.02509051,0.05119584,0.12216007, 0.00221214,0.04617967,0.00681956,0.06130004,-0.05175910,0.00009342,-0. 00028669,0.00064828,-0.00011182,-0.01480550,0.00038711,-0.00603891,-0. 00869901,-0.00103290,-0.00229727,-0.04891890,-0.02835779,0.00087436,0. 00575940,0.00018514,0.00209184,0.00366729,0.00060592,0.00174865,-0.070 19873,-0.29718519,0.10711065,-0.06047778,0.75789852,0.00469679,-0.0034 7290,0.00071732,-0.00056081,-0.00010278,-0.03400965,0.00101302,0.00009 594,-0.00017452,0.00560109,0.00063757,0.00170713,-0.01802623,0.0000135 9,-0.00464041,0.00537440,0.00088315,-0.00097102,-0.00010046,-0.0000220 0,0.00015186,0.00014994,-0.00011391,0.00002543,0.05573610,0.10092703,- 0.17425782,-0.15200754,-0.02458050,0.69042128,0.00038773,-0.00000061,0 .00026969,0.00054288,0.00028594,0.00101358,-0.00048884,-0.00000037,-0. 00020370,-0.00002447,0.00000567,-0.00008461,-0.00007908,0.00017721,-0. 00063055,0.00054812,-0.00028313,0.00101464,-0.00007947,-0.00017746,-0. 00063151,-0.00002437,-0.00000603,-0.00008507,-0.08527016,-0.00003413,0 .10298433,0.00089919,-0.00006858,0.01129840,0.07952780,0.00000149,-0.0 0089560,0.00000021,-0.00043127,0.00064827,-0.00009405,-0.00000051,-0.0 0007511,-0.00000011,0.00028394,0.00002241,-0.00003991,-0.00025773,0.00 006435,-0.00015410,0.00043063,0.00064913,0.00009613,0.00025729,0.00006 464,0.00015280,-0.00028424,0.00002184,0.00003945,-0.00003597,-0.070882 44,0.00015250,-0.01102258,0.00180776,0.03519156,0.00002327,0.07346829, -0.00031009,-0.00000110,0.00049364,-0.00021130,0.00011056,-0.00017479, -0.00020367,-0.00000028,-0.00003228,0.00008352,0.00000762,0.00019949,0 .00045562,0.00017128,0.00017457,-0.00020915,-0.00010895,-0.00017456,0. 00045614,-0.00017032,0.00017480,0.00008299,-0.00000753,0.00019948,0.11 275728,0.00015706,-0.31989577,0.00475547,-0.00297938,-0.01143115,-0.12 437002,-0.00017180,0.33880117,-0.00096649,-0.00598766,-0.00237623,-0.0 1565560,0.01476228,0.00560211,-0.00002384,-0.00028373,0.00008380,0.000 77266,-0.00028413,0.00096784,0.00185251,0.00062493,0.00002309,0.005561 25,0.00366741,0.00015269,-0.00069548,-0.00003943,-0.00025153,-0.000653 35,-0.00001482,-0.00019117,0.00826105,-0.02424949,-0.00723335,-0.06570 844,0.09070501,0.04799645,-0.00421658,0.00074374,-0.00242315,0.0736813 8,0.00017722,-0.00029900,0.00069753,-0.00126382,0.00042323,-0.00062127 ,-0.00000579,0.00002181,-0.00000736,0.00028546,0.00035195,-0.00003179, 0.00024714,-0.00005022,0.00061121,0.00007661,0.00060692,-0.00011405,-0 .00002438,-0.00003883,-0.00004650,-0.00001516,-0.00002057,0.00001118,0 .01423315,-0.02244925,-0.01804011,0.07467879,-0.28409176,-0.10761827,- 0.00048737,0.00125215,0.00031425,-0.08350495,0.30485548,-0.00064209,-0 .00329594,-0.00083900,-0.00685877,0.00602355,0.00170535,-0.00008491,0. 00003980,0.00019937,0.00096766,0.00003409,0.00007434,0.00061156,0.0004 0939,0.00038614,0.00355063,0.00174814,0.00002629,-0.00041295,0.0000044 5,-0.00014628,-0.00019105,0.00001128,-0.00008323,-0.00676779,0.0103354 4,0.00862108,0.04981134,-0.10932797,-0.12203247,-0.00225371,-0.0002860 8,0.00035979,-0.04939963,0.11930527,0.12118137,0.00057412,-0.01264922, -0.00337321,-0.02114811,0.00865543,-0.01801495,-0.00007988,0.00025720, 0.00045578,0.00185563,-0.00024162,0.00061311,-0.00215994,0.00011774,-0 .00027051,0.00921283,0.00576415,-0.00009933,-0.00111802,-0.00004260,-0 .00027558,-0.00069695,-0.00002416,-0.00041362,-0.00309581,-0.01576702, 0.01876376,-0.03464079,0.00744122,0.04456386,0.00581565,-0.00300927,0. 00340013,-0.00049103,-0.00164914,0.01148767,0.05636085,0.00200474,0.00 040366,0.00184403,0.00131128,-0.00101301,-0.00005483,-0.00017772,0.000 06473,-0.00016992,-0.00062053,-0.00005254,-0.00040820,-0.00012255,-0.0 0007199,0.00022758,-0.00020433,0.00018487,-0.00002163,-0.00004247,0.00 002264,-0.00006583,-0.00003932,-0.00003880,0.00000451,-0.00554546,0.00 186068,0.03525415,-0.00253112,-0.06871375,0.01333483,-0.00072552,-0.00 462095,0.00226928,0.00305301,0.00450930,-0.03074682,0.00440841,0.06641 539,0.00092088,-0.00389559,0.00134667,-0.00549910,0.00228123,-0.004627 58,-0.00063074,0.00015282,0.00017430,0.00002429,-0.00061114,0.00038553 ,-0.00026952,-0.00022794,0.00042216,0.00304355,0.00208641,0.00015288,- 0.00027414,-0.00006584,-0.00008009,-0.00025121,-0.00004632,-0.00014602 ,0.00221589,-0.00630183,-0.01049462,0.05729142,0.02146818,-0.36371434, 0.00127439,0.00157711,0.00119486,0.00148313,0.00228558,-0.01109170,-0. 05561237,-0.02059155,0.38471932,-0.02611981,-0.12022843,0.00376808,-0. 09114385,0.04879905,0.00537563,0.00055148,-0.00043087,-0.00020785,0.00 557346,-0.00006496,0.00355469,0.00922283,0.00022462,0.00305360,0.12361 328,0.06131036,-0.00055422,-0.02115986,0.00131501,-0.00552357,-0.01566 536,-0.00125763,-0.00686668,-0.08684513,-0.02458789,0.05146191,0.09449 349,0.04011650,-0.00936372,0.00086899,0.01102630,0.00475386,-0.0024163 9,-0.00333227,-0.00040414,-0.01292107,-0.00036461,-0.00384962,0.121906 76,-0.00234131,0.04592752,-0.00681739,0.04878858,-0.02816406,-0.000870 16,0.00028197,0.00064892,0.00010842,-0.00365950,0.00059757,-0.00174080 ,-0.00574219,0.00017259,-0.00208330,-0.06095342,-0.05170539,-0.0001054 8,0.00865574,-0.00101077,0.00228890,0.01475703,0.00041610,0.00602402,0 .07068608,-0.29721411,-0.10710331,-0.03975331,-0.07384618,-0.01069353, 0.00006886,0.00183616,0.00299280,0.00095700,-0.00402910,0.00443886,0.0 0675997,0.00130637,0.00108331,0.05896832,0.75835354,0.00467966,0.00347 456,0.00071382,0.00537136,-0.00086764,-0.00097003,0.00101491,-0.000094 05,-0.00017387,0.00015060,0.00011440,0.00002582,-0.00010044,0.00002174 ,0.00015202,-0.00056126,0.00009747,-0.03397391,-0.01801560,-0.00005197 ,-0.00464239,0.00559364,-0.00062365,0.00170549,0.05600418,-0.10092498, -0.17435849,-0.00937662,0.01066638,0.01704000,0.01137681,-0.03517105,- 0.01144554,0.00435840,0.00397576,0.00022016,-0.00074312,0.00051447,0.0 0095051,-0.15224810,0.02439048,0.69042373,0.00054511,0.01264501,-0.003 37951,0.00921985,-0.00574187,-0.00009986,-0.00007986,-0.00025750,0.000 45552,-0.00069618,0.00002274,-0.00041306,-0.00111802,0.00003987,-0.000 27509,-0.02113142,-0.00869593,-0.01801186,-0.00215711,-0.00012211,-0.0 0026997,0.00185237,0.00024564,0.00061194,-0.00314785,0.01573916,0.0188 3629,-0.01290308,-0.00678778,-0.00074246,0.00581381,0.00303009,0.00340 690,0.00028747,0.00003725,0.00015267,0.00224427,-0.00000820,-0.0006401 8,-0.03468751,-0.00734336,0.04479817,0.05644681,-0.00200679,0.00042668 ,-0.00185346,0.00022373,0.00017268,0.00002163,0.00017727,0.00006458,0. 00017106,0.00003779,-0.00003867,-0.00000545,0.00004000,0.00002283,0.00 006522,-0.00135769,-0.00103308,0.00001433,0.00011778,-0.00007228,-0.00 022821,0.00062461,-0.00005097,0.00040978,0.00554456,0.00192562,-0.0351 9595,0.00033136,0.00129334,-0.00051502,0.00074856,-0.00461148,-0.00226 290,0.00039539,0.00021178,0.00057330,0.00001569,-0.00046753,0.00081511 ,0.00262726,-0.06873805,-0.01323144,-0.00443923,0.06639267,0.00091424, 0.00390588,0.00134737,0.00305334,-0.00208387,0.00015219,-0.00063131,-0 .00015419,0.00017449,-0.00025155,0.00004586,-0.00014617,-0.00027514,0. 00006519,-0.00008020,-0.00550804,-0.00229592,-0.00463672,-0.00027029,0 .00022733,0.00042192,0.00002389,0.00061087,0.00038562,0.00220382,0.006 32179,-0.01048096,-0.00385548,-0.00109634,0.00094839,0.00128344,-0.001 57389,0.00119699,0.00077275,0.00001148,0.00057028,-0.00063594,-0.00081 689,0.00023748,0.05752129,-0.02133582,-0.36366832,-0.05584182,0.020447 19,0.38466637,-0.00097281,0.00599355,-0.00237353,0.00557561,-0.0036604 4,0.00014924,-0.00002501,0.00028424,0.00008296,-0.00065355,0.00001360, -0.00019104,-0.00069649,0.00003794,-0.00025149,-0.01564985,-0.01479550 ,0.00559040,0.00185416,-0.00062115,0.00002587,0.00077188,0.00028400,0. 00096816,0.00824036,0.02432056,-0.00726735,-0.00241996,-0.00095861,0.0 0437118,-0.00422120,-0.00075517,-0.00242452,0.00041086,0.00054727,0.00 043351,0.00028826,-0.00039560,0.00077333,-0.06527131,-0.09013046,0.047 69743,-0.00048868,-0.00308029,0.00149681,0.07325772,-0.00018034,-0.000 28492,-0.00070475,-0.00006554,0.00059783,0.00011431,0.00000590,0.00002 253,0.00000770,0.00001351,-0.00002052,-0.00001165,0.00002287,-0.000038 63,0.00004585,0.00122254,0.00038655,0.00063717,-0.00024117,-0.00005254 ,-0.00061108,-0.00028287,0.00035313,0.00003479,-0.01415546,-0.02241474 ,0.01801562,0.00333672,-0.00401907,-0.00396475,0.00047369,0.00125059,- 0.00032059,-0.00054454,-0.00125389,0.00073326,-0.00003679,0.00021093,- 0.00000955,-0.07412077,-0.28455111,0.10770952,0.00163622,0.00450189,-0 .00227867,0.08291604,0.30531196,-0.00064748,0.00329505,-0.00084010,0.0 0355525,-0.00174124,0.00002534,-0.00008494,-0.00003963,0.00019935,-0.0 0019110,-0.00001170,-0.00008325,-0.00041316,-0.00000547,-0.00014614,-0 .00685278,-0.00603579,0.00170371,0.00061107,-0.00040890,0.00038616,0.0 0096785,-0.00003273,0.00007464,-0.00674556,-0.01035451,0.00862431,-0.0 0039241,-0.00444084,0.00021997,-0.00225611,0.00028123,0.00035929,0.000 43480,-0.00073290,0.00084852,0.00015433,-0.00057318,0.00057063,0.04952 886,0.10942301,-0.12199901,0.01141231,0.03077480,-0.01108873,-0.049080 93,-0.11939719,0.12114529||0.00001129,-0.00007767,-0.00005861,0.000107 87,0.00001434,0.00005285,-0.00001147,0.00000957,-0.00001327,-0.0000013 0,0.00000619,-0.00000729,-0.00004027,0.00000787,-0.00000073,0.00000261 ,0.00002047,0.00001754,-0.00003543,-0.00001548,-0.00000456,0.00002664, 0.00000408,0.00000336,-0.00000634,0.00001816,-0.00003454,-0.00001472,0 .00008430,0.00001204,0.00001603,-0.00000398,0.00000062,-0.00004563,-0. 00002581,0.00000442,-0.00001963,-0.00004399,0.00000537,0.00000614,-0.0 0002393,0.00001021,0.00001259,0.00001804,0.00000568,-0.00000837,0.0000 0784,0.00000692|||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:29:10 2014.