Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5768. 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 09-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_b(0 K).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity temperature= 0.001 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2,112=-1000/1,3; 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 -0.97683 -1.20616 0.25665 H -0.82281 -1.27812 1.31736 H -1.30049 -2.12573 -0.19876 C -0.97682 1.20604 0.257 H -1.30075 2.12587 -0.19765 H -0.82241 1.2773 1.31769 C -1.41238 0.00008 -0.27775 H -1.80397 0.0002 -1.2798 C 0.97681 1.2061 -0.25703 H 0.82229 1.27747 -1.31771 H 1.30043 2.12598 0.19778 C 0.97687 -1.20611 -0.25665 H 1.30062 -2.12575 0.1986 H 0.8229 -1.27796 -1.31738 C 1.41238 0.00013 0.27779 H 1.80402 0.00027 1.27982 Add virtual bond connecting atoms C9 and C4 Dist= 3.82D+00. Add virtual bond connecting atoms C12 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.02 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.0201 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0758 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8748 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 96.4444 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 119.0057 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 100.5675 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 101.8556 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.8145 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 119.0168 calculate D2E/DX2 analytically ! ! A9 A(5,4,9) 100.5796 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 118.8626 calculate D2E/DX2 analytically ! ! A11 A(6,4,9) 96.4444 calculate D2E/DX2 analytically ! ! A12 A(7,4,9) 101.8461 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 120.4855 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 118.1939 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 118.1988 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 96.4385 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 100.5644 calculate D2E/DX2 analytically ! ! A18 A(4,9,15) 101.8423 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8175 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 118.8724 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 119.0181 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 100.5725 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 96.4471 calculate D2E/DX2 analytically ! ! A24 A(1,12,15) 101.8555 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 113.8116 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 119.01 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 118.8695 calculate D2E/DX2 analytically ! ! A28 A(9,15,12) 120.4831 calculate D2E/DX2 analytically ! ! A29 A(9,15,16) 118.2009 calculate D2E/DX2 analytically ! ! A30 A(12,15,16) 118.1965 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 35.8255 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -164.5004 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -177.7673 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) -18.0933 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,4) -68.4587 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,8) 91.2154 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) 56.5277 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 172.2754 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,15) -66.3789 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,13) -59.2216 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) 56.5261 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,15) 177.8718 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,13) 177.8782 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,14) -66.3741 calculate D2E/DX2 analytically ! ! D15 D(7,1,12,15) 54.9716 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) 177.7991 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) 18.126 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) -35.7966 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) 164.5303 calculate D2E/DX2 analytically ! ! D20 D(9,4,7,1) 68.4774 calculate D2E/DX2 analytically ! ! D21 D(9,4,7,8) -91.1958 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -56.5874 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,11) 59.1623 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,15) -177.93 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,10) -172.3389 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,11) -56.5892 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,15) 66.3185 calculate D2E/DX2 analytically ! ! D28 D(7,4,9,10) 66.3259 calculate D2E/DX2 analytically ! ! D29 D(7,4,9,11) -177.9244 calculate D2E/DX2 analytically ! ! D30 D(7,4,9,15) -55.0167 calculate D2E/DX2 analytically ! ! D31 D(4,9,15,12) 68.4799 calculate D2E/DX2 analytically ! ! D32 D(4,9,15,16) -91.2009 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) -35.788 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 164.5312 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) 177.7811 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 18.1003 calculate D2E/DX2 analytically ! ! D37 D(1,12,15,9) -68.4633 calculate D2E/DX2 analytically ! ! D38 D(1,12,15,16) 91.2184 calculate D2E/DX2 analytically ! ! D39 D(13,12,15,9) -177.7797 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,16) -18.098 calculate D2E/DX2 analytically ! ! D41 D(14,12,15,9) 35.8222 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,16) -164.4961 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 -0.976827 -1.206155 0.256648 2 1 0 -0.822807 -1.278117 1.317362 3 1 0 -1.300485 -2.125728 -0.198755 4 6 0 -0.976818 1.206040 0.256997 5 1 0 -1.300748 2.125873 -0.197650 6 1 0 -0.822410 1.277302 1.317691 7 6 0 -1.412376 0.000075 -0.277746 8 1 0 -1.803969 0.000195 -1.279797 9 6 0 0.976806 1.206103 -0.257033 10 1 0 0.822285 1.277466 -1.317705 11 1 0 1.300434 2.125984 0.197784 12 6 0 0.976865 -1.206114 -0.256650 13 1 0 1.300618 -2.125746 0.198598 14 1 0 0.822896 -1.277958 -1.317381 15 6 0 1.412377 0.000128 0.277789 16 1 0 1.804022 0.000269 1.279817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075993 1.801453 0.000000 4 C 2.412195 2.705389 3.378335 0.000000 5 H 3.378420 3.756439 4.251601 1.075977 0.000000 6 H 2.705035 2.555419 3.756165 1.074240 1.801427 7 C 1.389342 2.127378 2.130211 1.389249 2.130233 8 H 2.121346 3.056468 2.437560 2.121315 2.437782 9 C 3.146353 3.447996 4.036155 2.020117 2.456981 10 H 3.447284 4.022550 4.164124 2.391978 2.545896 11 H 4.036401 4.165274 4.999908 2.456762 2.631067 12 C 2.019997 2.391969 2.456698 3.146299 4.036476 13 H 2.456781 2.545396 2.631278 4.036202 5.000038 14 H 2.392013 3.106479 2.545346 3.447881 4.165300 15 C 2.676539 2.776809 3.479365 2.676361 3.479351 16 H 3.199290 2.921628 4.042772 3.198924 4.042363 6 7 8 9 10 6 H 0.000000 7 C 2.127155 0.000000 8 H 3.056371 1.075849 0.000000 9 C 2.392071 2.676401 3.198901 0.000000 10 H 3.106499 2.776140 2.920628 1.074241 0.000000 11 H 2.545765 3.479218 4.042220 1.075999 1.801476 12 C 3.447216 2.676529 3.199226 2.412217 2.705162 13 H 4.164175 3.479419 4.042739 3.378413 3.756305 14 H 4.022436 2.776806 2.921559 2.705288 2.555424 15 C 2.776120 2.878862 3.573647 1.389292 2.127299 16 H 2.920684 3.573684 4.423711 2.121375 3.056495 11 12 13 14 15 11 H 0.000000 12 C 3.378474 0.000000 13 H 4.251730 1.076006 0.000000 14 H 3.756406 1.074252 1.801431 0.000000 15 C 2.130304 1.389358 2.130282 2.127336 0.000000 16 H 2.437839 2.121386 2.437702 3.056454 1.075847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976825 1.206157 -0.256648 2 1 0 -0.822804 1.278119 -1.317362 3 1 0 -1.300481 2.125731 0.198755 4 6 0 -0.976820 -1.206038 -0.256997 5 1 0 -1.300752 -2.125870 0.197650 6 1 0 -0.822413 -1.277300 -1.317691 7 6 0 -1.412376 -0.000072 0.277746 8 1 0 -1.803969 -0.000191 1.279797 9 6 0 0.976804 -1.206105 0.257033 10 1 0 0.822282 -1.277468 1.317705 11 1 0 1.300430 -2.125987 -0.197784 12 6 0 0.976867 1.206112 0.256650 13 1 0 1.300622 2.125743 -0.198598 14 1 0 0.822899 1.277956 1.317381 15 6 0 1.412377 -0.000131 -0.277789 16 1 0 1.804022 -0.000273 -1.279817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909367 4.0346766 2.4721922 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 231.7719186430 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) = -231.619322390 A.U. after 11 cycles NFock= 11 Conv=0.33D-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= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 9.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 302 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10058 -1.03223 -0.95525 -0.87199 Alpha occ. eigenvalues -- -0.76462 -0.74768 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50794 -0.50756 -0.50294 Alpha occ. eigenvalues -- -0.47905 -0.33718 -0.28100 Alpha virt. eigenvalues -- 0.14409 0.20690 0.28004 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32780 0.33094 0.34110 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41866 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57311 0.57348 0.88002 0.88850 0.89368 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98262 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12124 1.14703 1.20026 Alpha virt. eigenvalues -- 1.26125 1.28943 1.29570 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40633 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45982 1.48868 1.61256 1.62744 1.67685 Alpha virt. eigenvalues -- 1.77713 1.95864 2.00075 2.28232 2.30841 Alpha virt. eigenvalues -- 2.75458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373335 0.397083 0.387636 -0.112920 0.003386 0.000552 2 H 0.397083 0.474401 -0.024077 0.000553 -0.000042 0.001857 3 H 0.387636 -0.024077 0.471763 0.003388 -0.000062 -0.000042 4 C -0.112920 0.000553 0.003388 5.373420 0.387645 0.397095 5 H 0.003386 -0.000042 -0.000062 0.387645 0.471714 -0.024077 6 H 0.000552 0.001857 -0.000042 0.397095 -0.024077 0.474425 7 C 0.438428 -0.049713 -0.044474 0.438484 -0.044458 -0.049748 8 H -0.042368 0.002273 -0.002377 -0.042371 -0.002376 0.002275 9 C -0.018451 0.000461 0.000187 0.093208 -0.010553 -0.021024 10 H 0.000461 -0.000005 -0.000011 -0.021027 -0.000563 0.000961 11 H 0.000187 -0.000011 0.000000 -0.010559 -0.000293 -0.000563 12 C 0.093349 -0.021029 -0.010566 -0.018451 0.000187 0.000462 13 H -0.010566 -0.000564 -0.000293 0.000187 0.000000 -0.000011 14 H -0.021028 0.000960 -0.000564 0.000461 -0.000011 -0.000005 15 C -0.055864 -0.006391 0.001085 -0.055883 0.001084 -0.006400 16 H 0.000218 0.000398 -0.000016 0.000214 -0.000016 0.000399 7 8 9 10 11 12 1 C 0.438428 -0.042368 -0.018451 0.000461 0.000187 0.093349 2 H -0.049713 0.002273 0.000461 -0.000005 -0.000011 -0.021029 3 H -0.044474 -0.002377 0.000187 -0.000011 0.000000 -0.010566 4 C 0.438484 -0.042371 0.093208 -0.021027 -0.010559 -0.018451 5 H -0.044458 -0.002376 -0.010553 -0.000563 -0.000293 0.000187 6 H -0.049748 0.002275 -0.021024 0.000961 -0.000563 0.000462 7 C 5.303853 0.407688 -0.055880 -0.006401 0.001084 -0.055865 8 H 0.407688 0.468724 0.000214 0.000400 -0.000016 0.000218 9 C -0.055880 0.000214 5.373365 0.397093 0.387636 -0.112918 10 H -0.006401 0.000400 0.397093 0.474387 -0.024072 0.000554 11 H 0.001084 -0.000016 0.387636 -0.024072 0.471711 0.003386 12 C -0.055865 0.000218 -0.112918 0.000554 0.003386 5.373338 13 H 0.001085 -0.000016 0.003387 -0.000042 -0.000062 0.387634 14 H -0.006391 0.000398 0.000553 0.001856 -0.000042 0.397083 15 C -0.052698 0.000010 0.438512 -0.049726 -0.044456 0.438410 16 H 0.000010 0.000004 -0.042360 0.002273 -0.002374 -0.042361 13 14 15 16 1 C -0.010566 -0.021028 -0.055864 0.000218 2 H -0.000564 0.000960 -0.006391 0.000398 3 H -0.000293 -0.000564 0.001085 -0.000016 4 C 0.000187 0.000461 -0.055883 0.000214 5 H 0.000000 -0.000011 0.001084 -0.000016 6 H -0.000011 -0.000005 -0.006400 0.000399 7 C 0.001085 -0.006391 -0.052698 0.000010 8 H -0.000016 0.000398 0.000010 0.000004 9 C 0.003387 0.000553 0.438512 -0.042360 10 H -0.000042 0.001856 -0.049726 0.002273 11 H -0.000062 -0.000042 -0.044456 -0.002374 12 C 0.387634 0.397083 0.438410 -0.042361 13 H 0.471761 -0.024081 -0.044463 -0.002376 14 H -0.024081 0.474415 -0.049722 0.002273 15 C -0.044463 -0.049722 5.303849 0.407685 16 H -0.002376 0.002273 0.407685 0.468696 Mulliken charges: 1 1 C -0.433440 2 H 0.223847 3 H 0.218425 4 C -0.433441 5 H 0.218436 6 H 0.223845 7 C -0.225006 8 H 0.207321 9 C -0.433430 10 H 0.223861 11 H 0.218446 12 C -0.433431 13 H 0.218420 14 H 0.223845 15 C -0.225031 16 H 0.207334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008832 4 C 0.008840 7 C -0.017686 9 C 0.008877 12 C 0.008834 15 C -0.017697 APT charges: 1 1 C -0.980299 2 H 0.401520 3 H 0.531871 4 C -0.980252 5 H 0.532035 6 H 0.401366 7 C -0.373635 8 H 0.467400 9 C -0.980172 10 H 0.401387 11 H 0.531968 12 C -0.980322 13 H 0.531921 14 H 0.401512 15 C -0.373751 16 H 0.467452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046908 4 C -0.046851 7 C 0.093765 9 C -0.046817 12 C -0.046890 15 C 0.093701 Electronic spatial extent (au): = 569.8052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3784 YY= -35.6416 ZZ= -36.8764 XY= 0.0007 XZ= -2.0253 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4129 YY= 3.3238 ZZ= 2.0891 XY= 0.0007 XZ= -2.0253 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0048 ZZZ= 0.0001 XYY= -0.0003 XXY= -0.0013 XXZ= -0.0005 XZZ= 0.0002 YZZ= 0.0021 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5525 YYYY= -308.1760 ZZZZ= -86.5078 XXXY= 0.0056 XXXZ= -13.2299 YYYX= 0.0040 YYYZ= 0.0015 ZZZX= -2.6577 ZZZY= -0.0008 XXYY= -111.4618 XXZZ= -73.4511 YYZZ= -68.8288 XXYZ= 0.0008 YYXZ= -4.0232 ZZXY= -0.0002 N-N= 2.317719186430D+02 E-N=-1.001884667973D+03 KE= 2.312269015660D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.873 0.000 69.178 -7.405 0.000 45.881 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 0.000002969 -0.000003993 -0.000031701 2 1 -0.000013251 0.000008625 -0.000004618 3 1 -0.000009562 -0.000001508 0.000001214 4 6 -0.000065218 -0.000002440 0.000021865 5 1 0.000007756 0.000005248 -0.000023874 6 1 -0.000003505 0.000011460 0.000002654 7 6 0.000008400 -0.000027117 0.000033515 8 1 -0.000012454 0.000002631 0.000008293 9 6 0.000037430 -0.000007590 0.000032806 10 1 0.000019928 0.000000812 0.000000410 11 1 0.000008859 -0.000012439 0.000005826 12 6 0.000014057 0.000007906 0.000025580 13 1 0.000002250 0.000011466 0.000005276 14 1 0.000006294 0.000005956 0.000004618 15 6 -0.000010234 -0.000004736 -0.000074521 16 1 0.000006281 0.000005720 -0.000007342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074521 RMS 0.000020044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059622 RMS 0.000011234 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 --- -0.07445 0.00547 0.01089 0.01453 0.01663 Eigenvalues --- 0.02073 0.02902 0.03079 0.04510 0.04663 Eigenvalues --- 0.04989 0.05231 0.06163 0.06300 0.06417 Eigenvalues --- 0.06667 0.06716 0.06841 0.07160 0.08326 Eigenvalues --- 0.08363 0.08703 0.10419 0.12710 0.13926 Eigenvalues --- 0.16254 0.17262 0.18093 0.36646 0.38835 Eigenvalues --- 0.38930 0.39058 0.39132 0.39255 0.39260 Eigenvalues --- 0.39639 0.39716 0.39821 0.39823 0.47151 Eigenvalues --- 0.51464 0.54390 Eigenvectors required to have negative eigenvalues: R8 R4 R15 R3 R12 1 -0.55162 0.55160 -0.14754 -0.14753 0.14750 R7 D35 D3 D39 D16 1 0.14747 0.11275 0.11273 0.11273 0.11273 RFO step: Lambda0=6.163801948D-09 Lambda=-1.81534125D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038474 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62548 -0.00002 0.00000 -0.00014 -0.00014 2.62534 R4 3.81724 0.00002 0.00000 0.00082 0.00082 3.81806 R5 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R6 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R7 2.62530 0.00001 0.00000 0.00004 0.00004 2.62534 R8 3.81747 0.00006 0.00000 0.00059 0.00059 3.81806 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R11 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R12 2.62538 -0.00004 0.00000 -0.00004 -0.00004 2.62534 R13 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.62551 -0.00003 0.00000 -0.00017 -0.00017 2.62534 R16 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 A1 1.98645 0.00000 0.00000 0.00007 0.00007 1.98651 A2 2.07476 -0.00001 0.00000 -0.00001 -0.00001 2.07474 A3 1.68327 0.00001 0.00000 -0.00011 -0.00011 1.68316 A4 2.07704 0.00000 0.00000 0.00003 0.00003 2.07707 A5 1.75523 0.00001 0.00000 0.00005 0.00005 1.75528 A6 1.77772 0.00000 0.00000 -0.00009 -0.00009 1.77762 A7 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A8 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07707 A9 1.75545 0.00000 0.00000 -0.00016 -0.00016 1.75528 A10 2.07454 0.00000 0.00000 0.00020 0.00020 2.07474 A11 1.68327 0.00000 0.00000 -0.00011 -0.00011 1.68316 A12 1.77755 -0.00001 0.00000 0.00007 0.00007 1.77762 A13 2.10287 0.00000 0.00000 0.00027 0.00027 2.10314 A14 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06283 A15 2.06296 0.00000 0.00000 -0.00013 -0.00013 2.06283 A16 1.68317 0.00001 0.00000 -0.00001 -0.00001 1.68316 A17 1.75518 0.00001 0.00000 0.00010 0.00011 1.75528 A18 1.77748 0.00000 0.00000 0.00014 0.00014 1.77762 A19 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A20 2.07471 -0.00001 0.00000 0.00003 0.00003 2.07474 A21 2.07726 0.00000 0.00000 -0.00018 -0.00018 2.07707 A22 1.75532 0.00000 0.00000 -0.00004 -0.00004 1.75528 A23 1.68332 0.00000 0.00000 -0.00016 -0.00016 1.68316 A24 1.77771 0.00001 0.00000 -0.00009 -0.00009 1.77762 A25 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A26 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07707 A27 2.07466 -0.00001 0.00000 0.00008 0.00008 2.07474 A28 2.10283 0.00002 0.00000 0.00032 0.00032 2.10314 A29 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A30 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 D1 0.62527 0.00001 0.00000 -0.00024 -0.00024 0.62503 D2 -2.87107 0.00001 0.00000 0.00004 0.00004 -2.87103 D3 -3.10263 0.00000 0.00000 -0.00006 -0.00006 -3.10268 D4 -0.31579 -0.00001 0.00000 0.00022 0.00022 -0.31556 D5 -1.19483 0.00001 0.00000 -0.00004 -0.00004 -1.19487 D6 1.59201 0.00000 0.00000 0.00024 0.00024 1.59224 D7 0.98659 0.00000 0.00000 0.00005 0.00005 0.98664 D8 3.00677 0.00001 0.00000 0.00013 0.00013 3.00690 D9 -1.15853 0.00000 0.00000 0.00014 0.00014 -1.15839 D10 -1.03361 0.00000 0.00000 -0.00001 -0.00001 -1.03362 D11 0.98657 0.00000 0.00000 0.00007 0.00007 0.98664 D12 3.10445 0.00000 0.00000 0.00009 0.00009 3.10453 D13 3.10456 -0.00001 0.00000 -0.00003 -0.00003 3.10453 D14 -1.15845 -0.00001 0.00000 0.00005 0.00005 -1.15839 D15 0.95944 -0.00001 0.00000 0.00006 0.00006 0.95950 D16 3.10318 -0.00001 0.00000 -0.00050 -0.00050 3.10268 D17 0.31636 -0.00001 0.00000 -0.00079 -0.00079 0.31556 D18 -0.62477 0.00000 0.00000 -0.00026 -0.00026 -0.62503 D19 2.87160 0.00000 0.00000 -0.00056 -0.00056 2.87103 D20 1.19516 -0.00001 0.00000 -0.00028 -0.00028 1.19487 D21 -1.59167 -0.00001 0.00000 -0.00058 -0.00058 -1.59224 D22 -0.98764 0.00000 0.00000 0.00099 0.00099 -0.98664 D23 1.03258 0.00001 0.00000 0.00104 0.00104 1.03362 D24 -3.10546 0.00001 0.00000 0.00093 0.00093 -3.10453 D25 -3.00788 0.00000 0.00000 0.00098 0.00098 -3.00690 D26 -0.98767 0.00001 0.00000 0.00103 0.00103 -0.98664 D27 1.15748 0.00001 0.00000 0.00092 0.00092 1.15839 D28 1.15761 0.00000 0.00000 0.00079 0.00079 1.15839 D29 -3.10537 0.00001 0.00000 0.00083 0.00083 -3.10453 D30 -0.96022 0.00001 0.00000 0.00072 0.00072 -0.95950 D31 1.19520 -0.00001 0.00000 -0.00033 -0.00033 1.19487 D32 -1.59176 -0.00001 0.00000 -0.00049 -0.00049 -1.59224 D33 -0.62462 -0.00001 0.00000 -0.00041 -0.00041 -0.62503 D34 2.87161 -0.00001 0.00000 -0.00058 -0.00058 2.87104 D35 3.10287 0.00000 0.00000 -0.00018 -0.00018 3.10268 D36 0.31591 0.00000 0.00000 -0.00034 -0.00034 0.31556 D37 -1.19491 0.00001 0.00000 0.00004 0.00004 -1.19487 D38 1.59206 0.00000 0.00000 0.00018 0.00018 1.59224 D39 -3.10284 0.00000 0.00000 0.00016 0.00016 -3.10268 D40 -0.31587 0.00000 0.00000 0.00031 0.00031 -0.31556 D41 0.62522 0.00001 0.00000 -0.00018 -0.00018 0.62503 D42 -2.87100 0.00000 0.00000 -0.00004 -0.00004 -2.87103 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-8.768516D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.02 -DE/DX = 0.0 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3892 -DE/DX = 0.0 ! ! R8 R(4,9) 2.0201 -DE/DX = 0.0001 ! ! R9 R(7,8) 1.0758 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,15) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.076 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R15 R(12,15) 1.3894 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0758 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8748 -DE/DX = 0.0 ! ! A3 A(2,1,12) 96.4444 -DE/DX = 0.0 ! ! A4 A(3,1,7) 119.0057 -DE/DX = 0.0 ! ! A5 A(3,1,12) 100.5675 -DE/DX = 0.0 ! ! A6 A(7,1,12) 101.8556 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.8145 -DE/DX = 0.0 ! ! A8 A(5,4,7) 119.0168 -DE/DX = 0.0 ! ! A9 A(5,4,9) 100.5796 -DE/DX = 0.0 ! ! A10 A(6,4,7) 118.8626 -DE/DX = 0.0 ! ! A11 A(6,4,9) 96.4444 -DE/DX = 0.0 ! ! A12 A(7,4,9) 101.8461 -DE/DX = 0.0 ! ! A13 A(1,7,4) 120.4855 -DE/DX = 0.0 ! ! A14 A(1,7,8) 118.1939 -DE/DX = 0.0 ! ! A15 A(4,7,8) 118.1988 -DE/DX = 0.0 ! ! A16 A(4,9,10) 96.4385 -DE/DX = 0.0 ! ! A17 A(4,9,11) 100.5644 -DE/DX = 0.0 ! ! A18 A(4,9,15) 101.8423 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8175 -DE/DX = 0.0 ! ! A20 A(10,9,15) 118.8724 -DE/DX = 0.0 ! ! A21 A(11,9,15) 119.0181 -DE/DX = 0.0 ! ! A22 A(1,12,13) 100.5725 -DE/DX = 0.0 ! ! A23 A(1,12,14) 96.4471 -DE/DX = 0.0 ! ! A24 A(1,12,15) 101.8555 -DE/DX = 0.0 ! ! A25 A(13,12,14) 113.8116 -DE/DX = 0.0 ! ! A26 A(13,12,15) 119.01 -DE/DX = 0.0 ! ! A27 A(14,12,15) 118.8695 -DE/DX = 0.0 ! ! A28 A(9,15,12) 120.4831 -DE/DX = 0.0 ! ! A29 A(9,15,16) 118.2009 -DE/DX = 0.0 ! ! A30 A(12,15,16) 118.1965 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 35.8255 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -164.5004 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -177.7673 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -18.0933 -DE/DX = 0.0 ! ! D5 D(12,1,7,4) -68.4587 -DE/DX = 0.0 ! ! D6 D(12,1,7,8) 91.2154 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) 56.5277 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 172.2754 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -66.3789 -DE/DX = 0.0 ! ! D10 D(3,1,12,13) -59.2216 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) 56.5261 -DE/DX = 0.0 ! ! D12 D(3,1,12,15) 177.8718 -DE/DX = 0.0 ! ! D13 D(7,1,12,13) 177.8782 -DE/DX = 0.0 ! ! D14 D(7,1,12,14) -66.3741 -DE/DX = 0.0 ! ! D15 D(7,1,12,15) 54.9716 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) 177.7991 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) 18.126 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) -35.7966 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 164.5303 -DE/DX = 0.0 ! ! D20 D(9,4,7,1) 68.4774 -DE/DX = 0.0 ! ! D21 D(9,4,7,8) -91.1958 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -56.5874 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) 59.1623 -DE/DX = 0.0 ! ! D24 D(5,4,9,15) -177.93 -DE/DX = 0.0 ! ! D25 D(6,4,9,10) -172.3389 -DE/DX = 0.0 ! ! D26 D(6,4,9,11) -56.5892 -DE/DX = 0.0 ! ! D27 D(6,4,9,15) 66.3185 -DE/DX = 0.0 ! ! D28 D(7,4,9,10) 66.3259 -DE/DX = 0.0 ! ! D29 D(7,4,9,11) -177.9244 -DE/DX = 0.0 ! ! D30 D(7,4,9,15) -55.0167 -DE/DX = 0.0 ! ! D31 D(4,9,15,12) 68.4799 -DE/DX = 0.0 ! ! D32 D(4,9,15,16) -91.2009 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) -35.788 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 164.5312 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) 177.7811 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 18.1003 -DE/DX = 0.0 ! ! D37 D(1,12,15,9) -68.4633 -DE/DX = 0.0 ! ! D38 D(1,12,15,16) 91.2184 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.7797 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -18.098 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 35.8222 -DE/DX = 0.0 ! ! D42 D(14,12,15,16) -164.4961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976827 -1.206155 0.256648 2 1 0 -0.822807 -1.278117 1.317362 3 1 0 -1.300485 -2.125728 -0.198755 4 6 0 -0.976818 1.206040 0.256997 5 1 0 -1.300748 2.125873 -0.197650 6 1 0 -0.822410 1.277302 1.317691 7 6 0 -1.412376 0.000075 -0.277746 8 1 0 -1.803969 0.000195 -1.279797 9 6 0 0.976806 1.206103 -0.257033 10 1 0 0.822285 1.277466 -1.317705 11 1 0 1.300434 2.125984 0.197784 12 6 0 0.976865 -1.206114 -0.256650 13 1 0 1.300618 -2.125746 0.198598 14 1 0 0.822896 -1.277958 -1.317381 15 6 0 1.412377 0.000128 0.277789 16 1 0 1.804022 0.000269 1.279817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075993 1.801453 0.000000 4 C 2.412195 2.705389 3.378335 0.000000 5 H 3.378420 3.756439 4.251601 1.075977 0.000000 6 H 2.705035 2.555419 3.756165 1.074240 1.801427 7 C 1.389342 2.127378 2.130211 1.389249 2.130233 8 H 2.121346 3.056468 2.437560 2.121315 2.437782 9 C 3.146353 3.447996 4.036155 2.020117 2.456981 10 H 3.447284 4.022550 4.164124 2.391978 2.545896 11 H 4.036401 4.165274 4.999908 2.456762 2.631067 12 C 2.019997 2.391969 2.456698 3.146299 4.036476 13 H 2.456781 2.545396 2.631278 4.036202 5.000038 14 H 2.392013 3.106479 2.545346 3.447881 4.165300 15 C 2.676539 2.776809 3.479365 2.676361 3.479351 16 H 3.199290 2.921628 4.042772 3.198924 4.042363 6 7 8 9 10 6 H 0.000000 7 C 2.127155 0.000000 8 H 3.056371 1.075849 0.000000 9 C 2.392071 2.676401 3.198901 0.000000 10 H 3.106499 2.776140 2.920628 1.074241 0.000000 11 H 2.545765 3.479218 4.042220 1.075999 1.801476 12 C 3.447216 2.676529 3.199226 2.412217 2.705162 13 H 4.164175 3.479419 4.042739 3.378413 3.756305 14 H 4.022436 2.776806 2.921559 2.705288 2.555424 15 C 2.776120 2.878862 3.573647 1.389292 2.127299 16 H 2.920684 3.573684 4.423711 2.121375 3.056495 11 12 13 14 15 11 H 0.000000 12 C 3.378474 0.000000 13 H 4.251730 1.076006 0.000000 14 H 3.756406 1.074252 1.801431 0.000000 15 C 2.130304 1.389358 2.130282 2.127336 0.000000 16 H 2.437839 2.121386 2.437702 3.056454 1.075847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976825 1.206157 -0.256648 2 1 0 -0.822804 1.278119 -1.317362 3 1 0 -1.300481 2.125731 0.198755 4 6 0 -0.976820 -1.206038 -0.256997 5 1 0 -1.300752 -2.125870 0.197650 6 1 0 -0.822413 -1.277300 -1.317691 7 6 0 -1.412376 -0.000072 0.277746 8 1 0 -1.803969 -0.000191 1.279797 9 6 0 0.976804 -1.206105 0.257033 10 1 0 0.822282 -1.277468 1.317705 11 1 0 1.300430 -2.125987 -0.197784 12 6 0 0.976867 1.206112 0.256650 13 1 0 1.300622 2.125743 -0.198598 14 1 0 0.822899 1.277956 1.317381 15 6 0 1.412377 -0.000131 -0.277789 16 1 0 1.804022 -0.000273 -1.279817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909367 4.0346766 2.4721922 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RHF|3-21G|C6H10|HD1311|09-Feb-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity temperatu re=0.001||Title Card Required||0,1|C,-0.976827,-1.206155,0.256648|H,-0 .822807,-1.278117,1.317362|H,-1.300485,-2.125728,-0.198755|C,-0.976818 ,1.20604,0.256997|H,-1.300748,2.125873,-0.19765|H,-0.82241,1.277302,1. 317691|C,-1.412376,0.000075,-0.277746|H,-1.803969,0.000195,-1.279797|C ,0.976806,1.206103,-0.257033|H,0.822285,1.277466,-1.317705|H,1.300434, 2.125984,0.197784|C,0.976865,-1.206114,-0.25665|H,1.300618,-2.125746,0 .198598|H,0.822896,-1.277958,-1.317381|C,1.412377,0.000128,0.277789|H, 1.804022,0.000269,1.279817||Version=EM64W-G09RevD.01|State=1-A|HF=-231 .6193224|RMSD=3.251e-009|RMSF=2.004e-005|Dipole=0.0000048,0.0001216,-0 .0000063|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-4.0243741,2.4711984,1.553 1757,-0.0005399,1.5057735,0.0000506|PG=C01 [X(C6H10)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 09 20:56:51 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=1,112=-1000/1,3; 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_b(0K).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.976827,-1.206155,0.256648 H,0,-0.822807,-1.278117,1.317362 H,0,-1.300485,-2.125728,-0.198755 C,0,-0.976818,1.20604,0.256997 H,0,-1.300748,2.125873,-0.19765 H,0,-0.82241,1.277302,1.317691 C,0,-1.412376,0.000075,-0.277746 H,0,-1.803969,0.000195,-1.279797 C,0,0.976806,1.206103,-0.257033 H,0,0.822285,1.277466,-1.317705 H,0,1.300434,2.125984,0.197784 C,0,0.976865,-1.206114,-0.25665 H,0,1.300618,-2.125746,0.198598 H,0,0.822896,-1.277958,-1.317381 C,0,1.412377,0.000128,0.277789 H,0,1.804022,0.000269,1.279817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.02 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.0201 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0758 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8748 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 96.4444 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 119.0057 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 100.5675 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 101.8556 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.8145 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 119.0168 calculate D2E/DX2 analytically ! ! A9 A(5,4,9) 100.5796 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 118.8626 calculate D2E/DX2 analytically ! ! A11 A(6,4,9) 96.4444 calculate D2E/DX2 analytically ! ! A12 A(7,4,9) 101.8461 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 120.4855 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 118.1939 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 118.1988 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 96.4385 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 100.5644 calculate D2E/DX2 analytically ! ! A18 A(4,9,15) 101.8423 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8175 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 118.8724 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 119.0181 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 100.5725 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 96.4471 calculate D2E/DX2 analytically ! ! A24 A(1,12,15) 101.8555 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 113.8116 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 119.01 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 118.8695 calculate D2E/DX2 analytically ! ! A28 A(9,15,12) 120.4831 calculate D2E/DX2 analytically ! ! A29 A(9,15,16) 118.2009 calculate D2E/DX2 analytically ! ! A30 A(12,15,16) 118.1965 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 35.8255 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -164.5004 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -177.7673 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) -18.0933 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,4) -68.4587 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,8) 91.2154 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) 56.5277 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 172.2754 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,15) -66.3789 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,13) -59.2216 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) 56.5261 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,15) 177.8718 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,13) 177.8782 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,14) -66.3741 calculate D2E/DX2 analytically ! ! D15 D(7,1,12,15) 54.9716 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) 177.7991 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) 18.126 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) -35.7966 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) 164.5303 calculate D2E/DX2 analytically ! ! D20 D(9,4,7,1) 68.4774 calculate D2E/DX2 analytically ! ! D21 D(9,4,7,8) -91.1958 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -56.5874 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,11) 59.1623 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,15) -177.93 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,10) -172.3389 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,11) -56.5892 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,15) 66.3185 calculate D2E/DX2 analytically ! ! D28 D(7,4,9,10) 66.3259 calculate D2E/DX2 analytically ! ! D29 D(7,4,9,11) -177.9244 calculate D2E/DX2 analytically ! ! D30 D(7,4,9,15) -55.0167 calculate D2E/DX2 analytically ! ! D31 D(4,9,15,12) 68.4799 calculate D2E/DX2 analytically ! ! D32 D(4,9,15,16) -91.2009 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) -35.788 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 164.5312 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) 177.7811 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 18.1003 calculate D2E/DX2 analytically ! ! D37 D(1,12,15,9) -68.4633 calculate D2E/DX2 analytically ! ! D38 D(1,12,15,16) 91.2184 calculate D2E/DX2 analytically ! ! D39 D(13,12,15,9) -177.7797 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,16) -18.098 calculate D2E/DX2 analytically ! ! D41 D(14,12,15,9) 35.8222 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,16) -164.4961 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976827 -1.206155 0.256648 2 1 0 -0.822807 -1.278117 1.317362 3 1 0 -1.300485 -2.125728 -0.198755 4 6 0 -0.976818 1.206040 0.256997 5 1 0 -1.300748 2.125873 -0.197650 6 1 0 -0.822410 1.277302 1.317691 7 6 0 -1.412376 0.000075 -0.277746 8 1 0 -1.803969 0.000195 -1.279797 9 6 0 0.976806 1.206103 -0.257033 10 1 0 0.822285 1.277466 -1.317705 11 1 0 1.300434 2.125984 0.197784 12 6 0 0.976865 -1.206114 -0.256650 13 1 0 1.300618 -2.125746 0.198598 14 1 0 0.822896 -1.277958 -1.317381 15 6 0 1.412377 0.000128 0.277789 16 1 0 1.804022 0.000269 1.279817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075993 1.801453 0.000000 4 C 2.412195 2.705389 3.378335 0.000000 5 H 3.378420 3.756439 4.251601 1.075977 0.000000 6 H 2.705035 2.555419 3.756165 1.074240 1.801427 7 C 1.389342 2.127378 2.130211 1.389249 2.130233 8 H 2.121346 3.056468 2.437560 2.121315 2.437782 9 C 3.146353 3.447996 4.036155 2.020117 2.456981 10 H 3.447284 4.022550 4.164124 2.391978 2.545896 11 H 4.036401 4.165274 4.999908 2.456762 2.631067 12 C 2.019997 2.391969 2.456698 3.146299 4.036476 13 H 2.456781 2.545396 2.631278 4.036202 5.000038 14 H 2.392013 3.106479 2.545346 3.447881 4.165300 15 C 2.676539 2.776809 3.479365 2.676361 3.479351 16 H 3.199290 2.921628 4.042772 3.198924 4.042363 6 7 8 9 10 6 H 0.000000 7 C 2.127155 0.000000 8 H 3.056371 1.075849 0.000000 9 C 2.392071 2.676401 3.198901 0.000000 10 H 3.106499 2.776140 2.920628 1.074241 0.000000 11 H 2.545765 3.479218 4.042220 1.075999 1.801476 12 C 3.447216 2.676529 3.199226 2.412217 2.705162 13 H 4.164175 3.479419 4.042739 3.378413 3.756305 14 H 4.022436 2.776806 2.921559 2.705288 2.555424 15 C 2.776120 2.878862 3.573647 1.389292 2.127299 16 H 2.920684 3.573684 4.423711 2.121375 3.056495 11 12 13 14 15 11 H 0.000000 12 C 3.378474 0.000000 13 H 4.251730 1.076006 0.000000 14 H 3.756406 1.074252 1.801431 0.000000 15 C 2.130304 1.389358 2.130282 2.127336 0.000000 16 H 2.437839 2.121386 2.437702 3.056454 1.075847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976825 1.206157 -0.256648 2 1 0 -0.822804 1.278119 -1.317362 3 1 0 -1.300481 2.125731 0.198755 4 6 0 -0.976820 -1.206038 -0.256997 5 1 0 -1.300752 -2.125870 0.197650 6 1 0 -0.822413 -1.277300 -1.317691 7 6 0 -1.412376 -0.000072 0.277746 8 1 0 -1.803969 -0.000191 1.279797 9 6 0 0.976804 -1.206105 0.257033 10 1 0 0.822282 -1.277468 1.317705 11 1 0 1.300430 -2.125987 -0.197784 12 6 0 0.976867 1.206112 0.256650 13 1 0 1.300622 2.125743 -0.198598 14 1 0 0.822899 1.277956 1.317381 15 6 0 1.412377 -0.000131 -0.277789 16 1 0 1.804022 -0.000273 -1.279817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909367 4.0346766 2.4721922 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 231.7719186430 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\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_b(0K).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) = -231.619322390 A.U. after 1 cycles NFock= 1 Conv=0.62D-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= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.69D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.00D-10 5.61D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.92D-11 2.36D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-12 4.75D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.94D-14 7.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 9.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 302 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10058 -1.03223 -0.95525 -0.87199 Alpha occ. eigenvalues -- -0.76462 -0.74768 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50794 -0.50756 -0.50294 Alpha occ. eigenvalues -- -0.47905 -0.33718 -0.28100 Alpha virt. eigenvalues -- 0.14409 0.20690 0.28004 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32780 0.33094 0.34110 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41866 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57311 0.57348 0.88002 0.88850 0.89368 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98262 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12124 1.14703 1.20026 Alpha virt. eigenvalues -- 1.26125 1.28943 1.29570 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40633 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45982 1.48868 1.61256 1.62744 1.67685 Alpha virt. eigenvalues -- 1.77713 1.95864 2.00075 2.28232 2.30841 Alpha virt. eigenvalues -- 2.75458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373335 0.397083 0.387636 -0.112920 0.003386 0.000552 2 H 0.397083 0.474401 -0.024077 0.000553 -0.000042 0.001857 3 H 0.387636 -0.024077 0.471763 0.003388 -0.000062 -0.000042 4 C -0.112920 0.000553 0.003388 5.373420 0.387645 0.397095 5 H 0.003386 -0.000042 -0.000062 0.387645 0.471714 -0.024077 6 H 0.000552 0.001857 -0.000042 0.397095 -0.024077 0.474425 7 C 0.438428 -0.049713 -0.044474 0.438484 -0.044458 -0.049748 8 H -0.042368 0.002273 -0.002377 -0.042371 -0.002376 0.002275 9 C -0.018451 0.000461 0.000187 0.093208 -0.010553 -0.021024 10 H 0.000461 -0.000005 -0.000011 -0.021027 -0.000563 0.000961 11 H 0.000187 -0.000011 0.000000 -0.010559 -0.000293 -0.000563 12 C 0.093349 -0.021029 -0.010566 -0.018451 0.000187 0.000462 13 H -0.010566 -0.000564 -0.000293 0.000187 0.000000 -0.000011 14 H -0.021028 0.000960 -0.000564 0.000461 -0.000011 -0.000005 15 C -0.055864 -0.006391 0.001085 -0.055883 0.001084 -0.006400 16 H 0.000218 0.000398 -0.000016 0.000214 -0.000016 0.000399 7 8 9 10 11 12 1 C 0.438428 -0.042368 -0.018451 0.000461 0.000187 0.093349 2 H -0.049713 0.002273 0.000461 -0.000005 -0.000011 -0.021029 3 H -0.044474 -0.002377 0.000187 -0.000011 0.000000 -0.010566 4 C 0.438484 -0.042371 0.093208 -0.021027 -0.010559 -0.018451 5 H -0.044458 -0.002376 -0.010553 -0.000563 -0.000293 0.000187 6 H -0.049748 0.002275 -0.021024 0.000961 -0.000563 0.000462 7 C 5.303853 0.407688 -0.055880 -0.006401 0.001084 -0.055865 8 H 0.407688 0.468724 0.000214 0.000400 -0.000016 0.000218 9 C -0.055880 0.000214 5.373365 0.397093 0.387636 -0.112918 10 H -0.006401 0.000400 0.397093 0.474387 -0.024072 0.000554 11 H 0.001084 -0.000016 0.387636 -0.024072 0.471711 0.003386 12 C -0.055865 0.000218 -0.112918 0.000554 0.003386 5.373338 13 H 0.001085 -0.000016 0.003387 -0.000042 -0.000062 0.387634 14 H -0.006391 0.000398 0.000553 0.001856 -0.000042 0.397083 15 C -0.052698 0.000010 0.438512 -0.049726 -0.044456 0.438410 16 H 0.000010 0.000004 -0.042360 0.002273 -0.002374 -0.042361 13 14 15 16 1 C -0.010566 -0.021028 -0.055864 0.000218 2 H -0.000564 0.000960 -0.006391 0.000398 3 H -0.000293 -0.000564 0.001085 -0.000016 4 C 0.000187 0.000461 -0.055883 0.000214 5 H 0.000000 -0.000011 0.001084 -0.000016 6 H -0.000011 -0.000005 -0.006400 0.000399 7 C 0.001085 -0.006391 -0.052698 0.000010 8 H -0.000016 0.000398 0.000010 0.000004 9 C 0.003387 0.000553 0.438512 -0.042360 10 H -0.000042 0.001856 -0.049726 0.002273 11 H -0.000062 -0.000042 -0.044456 -0.002374 12 C 0.387634 0.397083 0.438410 -0.042361 13 H 0.471761 -0.024081 -0.044463 -0.002376 14 H -0.024081 0.474415 -0.049722 0.002273 15 C -0.044463 -0.049722 5.303849 0.407685 16 H -0.002376 0.002273 0.407685 0.468696 Mulliken charges: 1 1 C -0.433440 2 H 0.223847 3 H 0.218425 4 C -0.433441 5 H 0.218436 6 H 0.223845 7 C -0.225006 8 H 0.207321 9 C -0.433430 10 H 0.223861 11 H 0.218446 12 C -0.433431 13 H 0.218420 14 H 0.223845 15 C -0.225031 16 H 0.207334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008832 4 C 0.008840 7 C -0.017686 9 C 0.008877 12 C 0.008834 15 C -0.017697 APT charges: 1 1 C 0.084203 2 H -0.009727 3 H 0.018041 4 C 0.084222 5 H 0.018095 6 H -0.009743 7 C -0.212601 8 H 0.027489 9 C 0.084168 10 H -0.009710 11 H 0.018108 12 C 0.084254 13 H 0.018035 14 H -0.009741 15 C -0.212595 16 H 0.027504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092517 4 C 0.092574 7 C -0.185112 9 C 0.092566 12 C 0.092547 15 C -0.185091 Electronic spatial extent (au): = 569.8052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3784 YY= -35.6416 ZZ= -36.8764 XY= 0.0007 XZ= -2.0253 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4129 YY= 3.3238 ZZ= 2.0891 XY= 0.0007 XZ= -2.0253 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0048 ZZZ= 0.0001 XYY= -0.0003 XXY= -0.0013 XXZ= -0.0005 XZZ= 0.0002 YZZ= 0.0021 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5525 YYYY= -308.1760 ZZZZ= -86.5078 XXXY= 0.0056 XXXZ= -13.2299 YYYX= 0.0040 YYYZ= 0.0015 ZZZX= -2.6577 ZZZY= -0.0008 XXYY= -111.4618 XXZZ= -73.4511 YYZZ= -68.8288 XXYZ= 0.0008 YYXZ= -4.0232 ZZXY= -0.0002 N-N= 2.317719186430D+02 E-N=-1.001884668003D+03 KE= 2.312269015803D+02 Exact polarizability: 64.158 0.000 70.930 -5.809 0.000 49.765 Approx polarizability: 63.873 0.000 69.178 -7.405 0.000 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9540 -3.6617 -2.7013 -0.0006 -0.0003 -0.0002 Low frequencies --- 4.2142 209.6335 396.2531 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0574136 2.5587499 0.4530092 Diagonal vibrational hyperpolarizability: 0.0115303 0.0394987 -0.0015053 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9540 209.6335 396.2531 Red. masses -- 9.8889 2.2188 6.7655 Frc consts -- 3.8981 0.0574 0.6259 IR Inten -- 5.8842 1.5779 0.0000 Raman Activ -- 0.0001 0.0000 16.8797 Depolar (P) -- 0.2271 0.4702 0.3855 Depolar (U) -- 0.3701 0.6396 0.5565 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 5 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 6 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 7 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 8 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 11 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 12 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 13 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 14 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 15 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 16 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 4 5 6 A A A Frequencies -- 419.2927 422.1505 497.2029 Red. masses -- 4.3761 1.9980 1.8037 Frc consts -- 0.4533 0.2098 0.2627 IR Inten -- 0.0000 6.3522 0.0000 Raman Activ -- 17.2026 0.0002 3.8747 Depolar (P) -- 0.7500 0.7498 0.5420 Depolar (U) -- 0.8571 0.8570 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 3 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 4 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 6 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 7 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 8 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 14 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 16 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 8 9 A A A Frequencies -- 528.2220 574.9794 876.2398 Red. masses -- 1.5774 2.6376 1.6029 Frc consts -- 0.2593 0.5138 0.7251 IR Inten -- 1.2931 0.0000 171.8707 Raman Activ -- 0.0000 36.2562 0.0206 Depolar (P) -- 0.7092 0.7496 0.7220 Depolar (U) -- 0.8299 0.8568 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 2 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 3 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.38 0.03 0.12 4 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 5 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.38 -0.03 0.12 6 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.03 -0.03 7 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 8 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.35 0.00 0.18 9 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 10 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.13 0.03 -0.03 11 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 12 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 13 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.35 -0.03 0.11 14 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.13 -0.03 -0.03 15 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 16 1 0.36 0.00 0.06 0.58 0.00 0.13 0.31 0.00 0.17 10 11 12 A A A Frequencies -- 876.7424 905.3367 909.7274 Red. masses -- 1.3917 1.1816 1.1449 Frc consts -- 0.6303 0.5706 0.5583 IR Inten -- 0.3628 30.2323 0.0009 Raman Activ -- 9.7185 0.0001 0.7426 Depolar (P) -- 0.7218 0.6289 0.7500 Depolar (U) -- 0.8385 0.7722 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 2 1 0.13 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 3 1 -0.29 0.02 -0.15 0.42 0.02 0.17 0.20 -0.11 0.25 4 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 5 1 -0.29 -0.02 -0.15 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 6 1 0.13 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 7 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 8 1 -0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 11 1 0.32 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 12 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 13 1 0.32 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 14 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 15 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 16 1 0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 1019.2402 1087.0626 1097.0790 Red. masses -- 1.2973 1.9471 1.2732 Frc consts -- 0.7941 1.3556 0.9029 IR Inten -- 3.4540 0.0000 38.2952 Raman Activ -- 0.0000 36.5451 0.0000 Depolar (P) -- 0.1126 0.1283 0.4898 Depolar (U) -- 0.2024 0.2275 0.6575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 2 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 3 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 4 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 5 1 0.01 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 6 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 7 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 8 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 9 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 10 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 11 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 12 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 13 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 14 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 15 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 16 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 16 17 18 A A A Frequencies -- 1107.4414 1135.3067 1137.4862 Red. masses -- 1.0523 1.7030 1.0262 Frc consts -- 0.7604 1.2933 0.7823 IR Inten -- 0.0003 4.2940 2.7811 Raman Activ -- 3.5659 0.0000 0.0000 Depolar (P) -- 0.7500 0.6076 0.5679 Depolar (U) -- 0.8571 0.7559 0.7244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 3 1 0.26 0.16 -0.10 0.31 0.26 -0.10 -0.24 -0.12 0.06 4 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 5 1 -0.26 0.16 0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 6 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 7 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 8 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 12 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 13 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 14 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 15 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 16 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 19 20 21 A A A Frequencies -- 1164.9881 1222.1445 1247.5170 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0054 1.0305 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0081 12.6608 7.7052 Depolar (P) -- 0.6653 0.0867 0.7500 Depolar (U) -- 0.7990 0.1596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 4 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 5 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 6 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 7 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 8 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 11 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.34 0.06 0.09 12 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 13 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 14 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 15 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 16 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1267.3158 1367.7018 1391.5288 Red. masses -- 1.3421 1.4594 1.8717 Frc consts -- 1.2700 1.6085 2.1354 IR Inten -- 6.2166 2.9370 0.0000 Raman Activ -- 0.0000 0.0001 23.9160 Depolar (P) -- 0.6959 0.4980 0.2109 Depolar (U) -- 0.8207 0.6649 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 6 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 7 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 15 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 16 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 25 26 27 A A A Frequencies -- 1411.7114 1414.4012 1575.1134 Red. masses -- 1.3659 1.9619 1.4011 Frc consts -- 1.6039 2.3124 2.0480 IR Inten -- 0.0003 1.1695 4.8985 Raman Activ -- 26.1066 0.0072 0.0000 Depolar (P) -- 0.7500 0.7476 0.3884 Depolar (U) -- 0.8571 0.8555 0.5595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 -0.04 -0.02 0.08 -0.02 0.01 0.02 2 1 -0.08 -0.20 0.04 -0.12 -0.38 0.04 0.00 0.14 0.03 3 1 0.05 -0.03 0.06 0.21 0.09 -0.01 0.12 0.19 -0.21 4 6 0.03 -0.05 -0.05 -0.05 0.03 0.08 0.02 0.01 -0.02 5 1 -0.04 -0.03 -0.06 0.21 -0.09 -0.01 -0.12 0.19 0.21 6 1 0.07 -0.19 -0.04 -0.12 0.38 0.05 0.00 0.14 -0.03 7 6 0.00 0.07 0.00 0.07 0.00 -0.15 0.00 -0.12 0.00 8 1 0.00 0.62 0.00 0.03 -0.01 -0.17 0.00 0.50 0.00 9 6 0.03 0.05 -0.05 -0.04 -0.03 0.08 -0.02 0.01 0.02 10 1 0.07 0.19 -0.04 -0.12 -0.38 0.05 0.00 0.14 0.03 11 1 -0.04 0.03 -0.06 0.21 0.09 -0.01 0.12 0.19 -0.21 12 6 -0.03 0.05 0.05 -0.04 0.02 0.08 0.02 0.01 -0.02 13 1 0.05 0.03 0.06 0.21 -0.09 -0.01 -0.12 0.19 0.21 14 1 -0.08 0.20 0.04 -0.12 0.38 0.04 0.00 0.14 -0.03 15 6 0.00 -0.07 0.00 0.07 0.00 -0.15 0.00 -0.12 0.00 16 1 0.00 -0.62 0.00 0.03 0.01 -0.17 0.00 0.50 0.00 28 29 30 A A A Frequencies -- 1605.9081 1677.6758 1679.4581 Red. masses -- 1.2445 1.4316 1.2230 Frc consts -- 1.8910 2.3740 2.0325 IR Inten -- 0.0000 0.2007 11.5500 Raman Activ -- 18.3030 0.0007 0.0000 Depolar (P) -- 0.7500 0.7462 0.7493 Depolar (U) -- 0.8571 0.8547 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 2 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.32 0.05 3 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 4 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 5 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.28 0.07 -0.15 -0.32 6 1 -0.08 -0.26 0.01 -0.11 -0.34 0.03 -0.07 -0.33 0.05 7 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 8 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 9 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 -0.08 0.26 0.01 0.11 -0.34 -0.03 -0.07 0.32 0.05 11 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 13 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 14 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 15 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 16 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 31 32 33 A A A Frequencies -- 1680.6963 1731.8559 3299.1826 Red. masses -- 1.2184 2.5138 1.0604 Frc consts -- 2.0278 4.4423 6.8003 IR Inten -- 0.0000 0.0000 18.7977 Raman Activ -- 18.7490 3.3070 0.6260 Depolar (P) -- 0.7470 0.7500 0.7327 Depolar (U) -- 0.8552 0.8571 0.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 -0.01 0.03 -0.01 2 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.29 3 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.12 -0.35 -0.18 4 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 5 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.09 0.28 -0.14 6 1 0.07 0.33 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.22 7 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 8 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.22 11 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.10 -0.29 -0.15 12 6 -0.01 0.06 0.03 -0.02 0.11 0.03 -0.01 -0.03 -0.01 13 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.12 0.36 -0.18 14 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.29 15 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 16 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 34 35 36 A A A Frequencies -- 3299.6632 3303.9996 3306.0245 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7926 6.8391 6.8073 IR Inten -- 0.2407 0.0245 42.1131 Raman Activ -- 48.0744 149.3977 0.0712 Depolar (P) -- 0.7500 0.2672 0.3628 Depolar (U) -- 0.8571 0.4217 0.5325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 2 1 -0.05 -0.01 0.29 0.04 0.01 -0.24 -0.05 -0.02 0.33 3 1 0.10 -0.28 -0.15 -0.11 0.30 0.16 0.11 -0.30 -0.16 4 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 5 1 -0.12 -0.35 0.18 -0.10 -0.29 0.15 -0.11 -0.32 0.17 6 1 0.06 -0.01 -0.34 0.04 -0.01 -0.23 0.06 -0.02 -0.34 7 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 8 1 0.01 0.00 -0.03 0.14 0.00 -0.36 0.00 0.00 -0.01 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 10 1 0.06 0.01 -0.35 -0.04 -0.01 0.22 -0.06 -0.02 0.34 11 1 -0.12 0.36 0.19 0.10 -0.28 -0.15 0.11 -0.31 -0.16 12 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 13 1 0.10 0.28 -0.15 0.10 0.30 -0.16 -0.11 -0.30 0.16 14 1 -0.05 0.01 0.29 -0.04 0.01 0.24 0.05 -0.01 -0.33 15 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 16 1 0.01 0.00 -0.03 -0.14 0.00 0.35 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 3316.9126 3319.4831 3372.4435 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0510 7.0354 7.4691 IR Inten -- 26.5118 0.0005 6.2556 Raman Activ -- 0.0049 319.5790 0.0201 Depolar (P) -- 0.0966 0.1420 0.6646 Depolar (U) -- 0.1762 0.2486 0.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 2 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 3 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 4 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 5 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 6 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.35 7 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 8 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 10 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 11 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 12 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 13 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 14 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.37 15 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 16 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.0826 3378.4284 3382.9537 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4886 7.4993 IR Inten -- 0.0036 0.0073 43.2733 Raman Activ -- 124.8812 93.1330 0.0218 Depolar (P) -- 0.6430 0.7500 0.6876 Depolar (U) -- 0.7827 0.8571 0.8149 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 2 1 -0.06 -0.03 0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 3 1 -0.09 0.28 0.14 0.10 -0.28 -0.13 -0.09 0.27 0.13 4 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 5 1 -0.09 -0.28 0.14 -0.10 -0.28 0.13 -0.09 -0.28 0.13 6 1 -0.06 0.03 0.34 -0.06 0.03 0.37 -0.06 0.03 0.37 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 10 1 0.06 0.03 -0.36 -0.05 -0.03 0.36 -0.06 -0.03 0.36 11 1 0.10 -0.29 -0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 12 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 13 1 0.09 0.28 -0.14 0.10 0.28 -0.14 -0.09 -0.26 0.13 14 1 0.06 -0.03 -0.34 0.06 -0.03 -0.38 -0.05 0.03 0.36 15 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 ------------------- - Thermochemistry - ------------------- Temperature 0.001 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 393.10958 447.30752 730.01656 X 0.99990 0.00005 -0.01381 Y -0.00005 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19363 0.11865 Rotational constants (GHZ): 4.59094 4.03468 2.47219 1 imaginary frequencies ignored. Zero-point vibrational energy 400716.6 (Joules/Mol) 95.77357 (Kcal/Mol) Vibrational temperatures: 301.62 570.12 603.27 607.38 715.36 (Kelvin) 759.99 827.27 1260.71 1261.44 1302.58 1308.89 1466.46 1564.04 1578.45 1593.36 1633.45 1636.59 1676.16 1758.39 1794.90 1823.38 1967.82 2002.10 2031.14 2035.01 2266.23 2310.54 2413.80 2416.36 2418.14 2491.75 4746.78 4747.47 4753.71 4756.63 4772.29 4775.99 4852.19 4860.30 4860.80 4867.31 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.152625 Thermal correction to Enthalpy= 0.152625 Thermal correction to Gibbs Free Energy= 0.152625 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.466697 Sum of electronic and thermal Enthalpies= -231.466697 Sum of electronic and thermal Free Energies= -231.466697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.774 5.962 -34.715 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -11.220 Vibrational 95.774 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.323869 -21.469002 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.787808D-03 -3.103580 -7.146256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002972 -0.000003995 -0.000031701 2 1 -0.000013252 0.000008624 -0.000004618 3 1 -0.000009562 -0.000001507 0.000001215 4 6 -0.000065224 -0.000002445 0.000021862 5 1 0.000007756 0.000005250 -0.000023874 6 1 -0.000003504 0.000011460 0.000002655 7 6 0.000008402 -0.000027115 0.000033514 8 1 -0.000012454 0.000002632 0.000008294 9 6 0.000037432 -0.000007593 0.000032807 10 1 0.000019928 0.000000812 0.000000409 11 1 0.000008860 -0.000012438 0.000005827 12 6 0.000014050 0.000007903 0.000025579 13 1 0.000002250 0.000011467 0.000005276 14 1 0.000006295 0.000005957 0.000004619 15 6 -0.000010233 -0.000004734 -0.000074524 16 1 0.000006282 0.000005720 -0.000007340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074524 RMS 0.000020044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059624 RMS 0.000011234 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 --- -0.07445 0.00547 0.01089 0.01453 0.01663 Eigenvalues --- 0.02073 0.02902 0.03079 0.04510 0.04663 Eigenvalues --- 0.04989 0.05231 0.06163 0.06300 0.06417 Eigenvalues --- 0.06667 0.06716 0.06841 0.07160 0.08326 Eigenvalues --- 0.08363 0.08703 0.10419 0.12710 0.13926 Eigenvalues --- 0.16254 0.17262 0.18093 0.36646 0.38835 Eigenvalues --- 0.38930 0.39058 0.39132 0.39255 0.39260 Eigenvalues --- 0.39639 0.39716 0.39821 0.39823 0.47151 Eigenvalues --- 0.51464 0.54390 Eigenvectors required to have negative eigenvalues: R8 R4 R15 R3 R12 1 -0.55162 0.55160 -0.14754 -0.14753 0.14750 R7 D35 D3 D39 D16 1 0.14747 0.11275 0.11273 0.11273 0.11273 Angle between quadratic step and forces= 61.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038476 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62548 -0.00002 0.00000 -0.00014 -0.00014 2.62534 R4 3.81724 0.00002 0.00000 0.00082 0.00082 3.81806 R5 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R6 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R7 2.62530 0.00001 0.00000 0.00004 0.00004 2.62534 R8 3.81747 0.00006 0.00000 0.00059 0.00059 3.81806 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R11 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R12 2.62538 -0.00004 0.00000 -0.00004 -0.00004 2.62534 R13 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.62551 -0.00003 0.00000 -0.00017 -0.00017 2.62534 R16 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 A1 1.98645 0.00000 0.00000 0.00007 0.00007 1.98651 A2 2.07476 -0.00001 0.00000 -0.00001 -0.00001 2.07474 A3 1.68327 0.00001 0.00000 -0.00011 -0.00011 1.68316 A4 2.07704 0.00000 0.00000 0.00003 0.00003 2.07707 A5 1.75523 0.00001 0.00000 0.00005 0.00005 1.75528 A6 1.77772 0.00000 0.00000 -0.00009 -0.00009 1.77762 A7 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A8 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07707 A9 1.75545 0.00000 0.00000 -0.00016 -0.00016 1.75528 A10 2.07454 0.00000 0.00000 0.00020 0.00020 2.07474 A11 1.68327 0.00000 0.00000 -0.00011 -0.00011 1.68316 A12 1.77755 -0.00001 0.00000 0.00007 0.00007 1.77762 A13 2.10287 0.00000 0.00000 0.00027 0.00027 2.10314 A14 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06283 A15 2.06296 0.00000 0.00000 -0.00013 -0.00013 2.06283 A16 1.68317 0.00001 0.00000 -0.00001 -0.00001 1.68316 A17 1.75518 0.00001 0.00000 0.00010 0.00011 1.75528 A18 1.77748 0.00000 0.00000 0.00014 0.00014 1.77762 A19 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A20 2.07471 -0.00001 0.00000 0.00003 0.00003 2.07474 A21 2.07726 0.00000 0.00000 -0.00018 -0.00018 2.07707 A22 1.75532 0.00000 0.00000 -0.00004 -0.00004 1.75528 A23 1.68332 0.00000 0.00000 -0.00016 -0.00016 1.68316 A24 1.77771 0.00001 0.00000 -0.00009 -0.00009 1.77762 A25 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A26 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07707 A27 2.07466 -0.00001 0.00000 0.00008 0.00008 2.07474 A28 2.10283 0.00002 0.00000 0.00032 0.00032 2.10314 A29 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A30 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 D1 0.62527 0.00001 0.00000 -0.00024 -0.00024 0.62503 D2 -2.87107 0.00001 0.00000 0.00004 0.00004 -2.87103 D3 -3.10263 0.00000 0.00000 -0.00006 -0.00006 -3.10268 D4 -0.31579 -0.00001 0.00000 0.00022 0.00022 -0.31556 D5 -1.19483 0.00001 0.00000 -0.00005 -0.00005 -1.19487 D6 1.59201 0.00000 0.00000 0.00024 0.00024 1.59224 D7 0.98659 0.00000 0.00000 0.00005 0.00005 0.98664 D8 3.00677 0.00001 0.00000 0.00013 0.00013 3.00690 D9 -1.15853 0.00000 0.00000 0.00014 0.00014 -1.15839 D10 -1.03361 0.00000 0.00000 -0.00001 -0.00001 -1.03362 D11 0.98657 0.00000 0.00000 0.00007 0.00007 0.98664 D12 3.10445 0.00000 0.00000 0.00009 0.00009 3.10453 D13 3.10456 -0.00001 0.00000 -0.00003 -0.00003 3.10453 D14 -1.15845 -0.00001 0.00000 0.00005 0.00005 -1.15839 D15 0.95944 -0.00001 0.00000 0.00006 0.00006 0.95950 D16 3.10318 -0.00001 0.00000 -0.00050 -0.00050 3.10268 D17 0.31636 -0.00001 0.00000 -0.00079 -0.00079 0.31556 D18 -0.62477 0.00000 0.00000 -0.00026 -0.00026 -0.62503 D19 2.87160 0.00000 0.00000 -0.00056 -0.00056 2.87103 D20 1.19516 -0.00001 0.00000 -0.00028 -0.00028 1.19487 D21 -1.59167 -0.00001 0.00000 -0.00058 -0.00058 -1.59224 D22 -0.98764 0.00000 0.00000 0.00099 0.00099 -0.98664 D23 1.03258 0.00001 0.00000 0.00104 0.00104 1.03362 D24 -3.10546 0.00001 0.00000 0.00093 0.00093 -3.10453 D25 -3.00788 0.00000 0.00000 0.00098 0.00098 -3.00690 D26 -0.98767 0.00001 0.00000 0.00103 0.00103 -0.98664 D27 1.15748 0.00001 0.00000 0.00092 0.00092 1.15839 D28 1.15761 0.00000 0.00000 0.00079 0.00079 1.15839 D29 -3.10537 0.00001 0.00000 0.00083 0.00083 -3.10453 D30 -0.96022 0.00001 0.00000 0.00072 0.00072 -0.95950 D31 1.19520 -0.00001 0.00000 -0.00033 -0.00033 1.19487 D32 -1.59176 -0.00001 0.00000 -0.00049 -0.00049 -1.59224 D33 -0.62462 -0.00001 0.00000 -0.00041 -0.00041 -0.62503 D34 2.87161 -0.00001 0.00000 -0.00058 -0.00058 2.87103 D35 3.10287 0.00000 0.00000 -0.00018 -0.00018 3.10268 D36 0.31591 0.00000 0.00000 -0.00034 -0.00034 0.31556 D37 -1.19491 0.00001 0.00000 0.00004 0.00004 -1.19487 D38 1.59206 0.00000 0.00000 0.00018 0.00018 1.59224 D39 -3.10284 0.00000 0.00000 0.00016 0.00016 -3.10268 D40 -0.31587 0.00000 0.00000 0.00031 0.00031 -0.31556 D41 0.62522 0.00001 0.00000 -0.00018 -0.00018 0.62503 D42 -2.87100 0.00000 0.00000 -0.00004 -0.00004 -2.87103 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-8.768532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.02 -DE/DX = 0.0 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3892 -DE/DX = 0.0 ! ! R8 R(4,9) 2.0201 -DE/DX = 0.0001 ! ! R9 R(7,8) 1.0758 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,15) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.076 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R15 R(12,15) 1.3894 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0758 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8748 -DE/DX = 0.0 ! ! A3 A(2,1,12) 96.4444 -DE/DX = 0.0 ! ! A4 A(3,1,7) 119.0057 -DE/DX = 0.0 ! ! A5 A(3,1,12) 100.5675 -DE/DX = 0.0 ! ! A6 A(7,1,12) 101.8556 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.8145 -DE/DX = 0.0 ! ! A8 A(5,4,7) 119.0168 -DE/DX = 0.0 ! ! A9 A(5,4,9) 100.5796 -DE/DX = 0.0 ! ! A10 A(6,4,7) 118.8626 -DE/DX = 0.0 ! ! A11 A(6,4,9) 96.4444 -DE/DX = 0.0 ! ! A12 A(7,4,9) 101.8461 -DE/DX = 0.0 ! ! A13 A(1,7,4) 120.4855 -DE/DX = 0.0 ! ! A14 A(1,7,8) 118.1939 -DE/DX = 0.0 ! ! A15 A(4,7,8) 118.1988 -DE/DX = 0.0 ! ! A16 A(4,9,10) 96.4385 -DE/DX = 0.0 ! ! A17 A(4,9,11) 100.5644 -DE/DX = 0.0 ! ! A18 A(4,9,15) 101.8423 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8175 -DE/DX = 0.0 ! ! A20 A(10,9,15) 118.8724 -DE/DX = 0.0 ! ! A21 A(11,9,15) 119.0181 -DE/DX = 0.0 ! ! A22 A(1,12,13) 100.5725 -DE/DX = 0.0 ! ! A23 A(1,12,14) 96.4471 -DE/DX = 0.0 ! ! A24 A(1,12,15) 101.8555 -DE/DX = 0.0 ! ! A25 A(13,12,14) 113.8116 -DE/DX = 0.0 ! ! A26 A(13,12,15) 119.01 -DE/DX = 0.0 ! ! A27 A(14,12,15) 118.8695 -DE/DX = 0.0 ! ! A28 A(9,15,12) 120.4831 -DE/DX = 0.0 ! ! A29 A(9,15,16) 118.2009 -DE/DX = 0.0 ! ! A30 A(12,15,16) 118.1965 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 35.8255 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -164.5004 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -177.7673 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -18.0933 -DE/DX = 0.0 ! ! D5 D(12,1,7,4) -68.4587 -DE/DX = 0.0 ! ! D6 D(12,1,7,8) 91.2154 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) 56.5277 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 172.2754 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -66.3789 -DE/DX = 0.0 ! ! D10 D(3,1,12,13) -59.2216 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) 56.5261 -DE/DX = 0.0 ! ! D12 D(3,1,12,15) 177.8718 -DE/DX = 0.0 ! ! D13 D(7,1,12,13) 177.8782 -DE/DX = 0.0 ! ! D14 D(7,1,12,14) -66.3741 -DE/DX = 0.0 ! ! D15 D(7,1,12,15) 54.9716 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) 177.7991 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) 18.126 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) -35.7966 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 164.5303 -DE/DX = 0.0 ! ! D20 D(9,4,7,1) 68.4774 -DE/DX = 0.0 ! ! D21 D(9,4,7,8) -91.1958 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -56.5874 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) 59.1623 -DE/DX = 0.0 ! ! D24 D(5,4,9,15) -177.93 -DE/DX = 0.0 ! ! D25 D(6,4,9,10) -172.3389 -DE/DX = 0.0 ! ! D26 D(6,4,9,11) -56.5892 -DE/DX = 0.0 ! ! D27 D(6,4,9,15) 66.3185 -DE/DX = 0.0 ! ! D28 D(7,4,9,10) 66.3259 -DE/DX = 0.0 ! ! D29 D(7,4,9,11) -177.9244 -DE/DX = 0.0 ! ! D30 D(7,4,9,15) -55.0167 -DE/DX = 0.0 ! ! D31 D(4,9,15,12) 68.4799 -DE/DX = 0.0 ! ! D32 D(4,9,15,16) -91.2009 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) -35.788 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 164.5312 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) 177.7811 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 18.1003 -DE/DX = 0.0 ! ! D37 D(1,12,15,9) -68.4633 -DE/DX = 0.0 ! ! D38 D(1,12,15,16) 91.2184 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.7797 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -18.098 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 35.8222 -DE/DX = 0.0 ! ! D42 D(14,12,15,16) -164.4961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RHF|3-21G|C6H10|HD1311|09-Feb-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.976827,-1.206155,0.256648|H,-0.822807,-1.2 78117,1.317362|H,-1.300485,-2.125728,-0.198755|C,-0.976818,1.20604,0.2 56997|H,-1.300748,2.125873,-0.19765|H,-0.82241,1.277302,1.317691|C,-1. 412376,0.000075,-0.277746|H,-1.803969,0.000195,-1.279797|C,0.976806,1. 206103,-0.257033|H,0.822285,1.277466,-1.317705|H,1.300434,2.125984,0.1 97784|C,0.976865,-1.206114,-0.25665|H,1.300618,-2.125746,0.198598|H,0. 822896,-1.277958,-1.317381|C,1.412377,0.000128,0.277789|H,1.804022,0.0 00269,1.279817||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMS D=6.248e-010|RMSF=2.004e-005|ZeroPoint=0.1526249|Thermal=0.1526249|Dip 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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 Sun Feb 09 20:56:59 2014.