Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4512. 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 21-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.86166 -0.19928 -2.38989 H 2.79531 -0.72653 -2.39468 H 1.89791 0.87373 -2.41369 C -0.59277 -0.25431 -2.34618 H -1.50144 -0.82286 -2.31816 H -0.67789 0.81597 -2.36782 C 0.64923 -0.87542 -2.35428 H 0.67374 -1.95042 -2.33149 C 1.68452 -0.2621 -0.15774 H 2.60606 0.28607 -0.15774 H 1.74523 -1.33426 -0.15774 C -0.77092 -0.2621 -0.15774 H -1.69246 0.28607 -0.15774 H -0.83162 -1.33426 -0.15774 C 0.4568 0.38684 -0.15774 H 0.4568 1.46236 -0.15774 Add virtual bond connecting atoms C9 and C1 Dist= 4.23D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.15D+00. Add virtual bond connecting atoms C12 and H5 Dist= 4.44D+00. Add virtual bond connecting atoms H14 and H5 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.24 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0723 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3887 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.1957 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.3485 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.319 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0755 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(9,15) 1.3887 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0723 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.3887 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0755 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.505 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.3943 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 93.412 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 121.1007 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 93.0254 calculate D2E/DX2 analytically ! ! A6 A(7,1,9) 83.7857 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 117.505 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 121.3943 calculate D2E/DX2 analytically ! ! A9 A(6,4,7) 121.1007 calculate D2E/DX2 analytically ! ! A10 A(6,4,12) 90.985 calculate D2E/DX2 analytically ! ! A11 A(7,4,12) 94.4042 calculate D2E/DX2 analytically ! ! A12 A(4,5,14) 84.0594 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 124.2802 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 117.8599 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 117.8599 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 85.2792 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 91.3482 calculate D2E/DX2 analytically ! ! A18 A(1,9,15) 93.2566 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.505 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 121.3943 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 121.1007 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 93.8943 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 90.4658 calculate D2E/DX2 analytically ! ! A24 A(4,12,15) 85.7914 calculate D2E/DX2 analytically ! ! A25 A(5,12,13) 81.6472 calculate D2E/DX2 analytically ! ! A26 A(5,12,15) 112.7422 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.505 calculate D2E/DX2 analytically ! ! A28 A(13,12,15) 121.3943 calculate D2E/DX2 analytically ! ! A29 A(14,12,15) 121.1007 calculate D2E/DX2 analytically ! ! A30 A(9,15,12) 124.2802 calculate D2E/DX2 analytically ! ! A31 A(9,15,16) 117.8599 calculate D2E/DX2 analytically ! ! A32 A(12,15,16) 117.8599 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) -180.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,4) 89.7889 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,8) -90.2111 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 60.355 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -57.1343 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,15) -178.3902 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -57.4487 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -174.9379 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,15) 63.8062 calculate D2E/DX2 analytically ! ! D13 D(7,1,9,10) -178.4172 calculate D2E/DX2 analytically ! ! D14 D(7,1,9,11) 64.0936 calculate D2E/DX2 analytically ! ! D15 D(7,1,9,15) -57.1623 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,14) -110.5209 calculate D2E/DX2 analytically ! ! D17 D(7,4,5,14) 69.4791 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,1) 180.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,1) 0.0 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(12,4,7,1) -93.8187 calculate D2E/DX2 analytically ! ! D23 D(12,4,7,8) 86.1813 calculate D2E/DX2 analytically ! ! D24 D(6,4,12,13) 54.5333 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,14) 172.1441 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,15) -66.7006 calculate D2E/DX2 analytically ! ! D27 D(7,4,12,13) 175.8303 calculate D2E/DX2 analytically ! ! D28 D(7,4,12,14) -66.5589 calculate D2E/DX2 analytically ! ! D29 D(7,4,12,15) 54.5964 calculate D2E/DX2 analytically ! ! D30 D(4,5,12,14) -122.5187 calculate D2E/DX2 analytically ! ! D31 D(1,9,15,12) 93.5459 calculate D2E/DX2 analytically ! ! D32 D(1,9,15,16) -86.4541 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 0.0 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 180.0 calculate D2E/DX2 analytically ! ! D37 D(4,12,15,9) -88.0016 calculate D2E/DX2 analytically ! ! D38 D(4,12,15,16) 91.9984 calculate D2E/DX2 analytically ! ! D39 D(5,12,15,9) -85.9125 calculate D2E/DX2 analytically ! ! D40 D(5,12,15,16) 94.0875 calculate D2E/DX2 analytically ! ! D41 D(13,12,15,9) 180.0 calculate D2E/DX2 analytically ! ! D42 D(13,12,15,16) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,12,15,9) 0.0 calculate D2E/DX2 analytically ! ! D44 D(14,12,15,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.861661 -0.199279 -2.389891 2 1 0 2.795314 -0.726528 -2.394678 3 1 0 1.897913 0.873726 -2.413693 4 6 0 -0.592770 -0.254309 -2.346181 5 1 0 -1.501441 -0.822864 -2.318159 6 1 0 -0.677885 0.815975 -2.367822 7 6 0 0.649233 -0.875423 -2.354283 8 1 0 0.673741 -1.950422 -2.331490 9 6 0 1.684521 -0.262100 -0.157740 10 1 0 2.606061 0.286067 -0.157740 11 1 0 1.745230 -1.334264 -0.157740 12 6 0 -0.770915 -0.262100 -0.157740 13 1 0 -1.692455 0.286067 -0.157740 14 1 0 -0.831624 -1.334264 -0.157740 15 6 0 0.456803 0.386843 -0.157740 16 1 0 0.456803 1.462363 -0.157740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 2.455436 3.421177 2.735054 0.000000 5 H 3.421177 4.298516 3.800415 1.072251 0.000000 6 H 2.735054 3.800415 2.576854 1.073881 1.834803 7 C 1.388675 2.151619 2.149943 1.388675 2.151619 8 H 2.116852 2.450098 3.079150 2.116852 2.450098 9 C 2.240050 2.540364 2.534751 3.158384 3.890015 10 H 2.402538 2.462734 2.436420 3.913285 4.771657 11 H 2.506839 2.544782 3.160357 3.379618 3.933168 12 C 3.452086 4.235278 3.674516 2.195694 2.348518 13 H 4.224902 5.115595 4.280819 2.508105 2.435904 14 H 3.677563 4.304407 4.173119 2.452066 2.318964 15 C 2.701789 3.422298 2.720879 2.510369 3.156822 16 H 3.117239 3.906888 2.740916 2.972851 3.704645 6 7 8 9 10 6 H 0.000000 7 C 2.149943 0.000000 8 H 3.079150 1.075520 0.000000 9 C 3.409937 2.504554 2.932115 0.000000 10 H 3.993691 3.162758 3.668915 1.072251 0.000000 11 H 3.921668 2.497308 2.500586 1.073881 1.834803 12 C 2.460765 2.686594 3.108481 2.455436 3.421177 13 H 2.488899 3.414289 3.914839 3.421177 4.298516 14 H 3.087333 2.688545 2.714952 2.735054 3.800415 15 C 2.521138 2.540698 3.199228 1.388675 2.151619 16 H 2.567061 3.213577 4.052081 2.116852 2.450098 11 12 13 14 15 11 H 0.000000 12 C 2.735054 0.000000 13 H 3.800415 1.072251 0.000000 14 H 2.576854 1.073881 1.834803 0.000000 15 C 2.149943 1.388675 2.151619 2.149943 0.000000 16 H 3.079150 2.116852 2.450098 3.079150 1.075520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707205 -0.140294 0.262083 2 1 0 -2.532026 0.292511 -0.269022 3 1 0 -1.634236 0.061335 1.314339 4 6 0 0.322747 -1.521651 0.244340 5 1 0 1.021633 -2.125708 -0.300083 6 1 0 0.496095 -1.388328 1.295719 7 6 0 -0.766773 -0.932340 -0.383416 8 1 0 -0.890317 -1.100340 -1.438526 9 6 0 -0.312505 1.528286 -0.275015 10 1 0 -1.008370 2.158285 0.243247 11 1 0 -0.478236 1.363357 -1.323134 12 6 0 1.699623 0.121713 -0.229621 13 1 0 2.514086 -0.304078 0.322715 14 1 0 1.633389 -0.112769 -1.275495 15 6 0 0.763759 0.945874 0.381392 16 1 0 0.880105 1.146205 1.431665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6214277 3.9449095 2.5059300 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 231.6739656809 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= 9.45D-03 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=4724601. 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) = -231.564887851 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0016 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=4700923. 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= 5.15D-02 8.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 7.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-08 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.08D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 300 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 -- -11.17800 -11.17758 -11.16374 -11.16351 -11.15446 Alpha occ. eigenvalues -- -11.15318 -1.10012 -1.02626 -0.95126 -0.87259 Alpha occ. eigenvalues -- -0.76024 -0.75820 -0.65263 -0.63887 -0.61459 Alpha occ. eigenvalues -- -0.58186 -0.54148 -0.51788 -0.50190 -0.49847 Alpha occ. eigenvalues -- -0.48892 -0.29183 -0.27179 Alpha virt. eigenvalues -- 0.12899 0.20058 0.26693 0.27319 0.27778 Alpha virt. eigenvalues -- 0.29674 0.33218 0.33583 0.36778 0.37591 Alpha virt. eigenvalues -- 0.38378 0.38733 0.42874 0.52735 0.55498 Alpha virt. eigenvalues -- 0.57626 0.61256 0.88413 0.88758 0.91615 Alpha virt. eigenvalues -- 0.95142 0.96014 1.00662 1.04787 1.05167 Alpha virt. eigenvalues -- 1.06029 1.09075 1.12626 1.13586 1.18682 Alpha virt. eigenvalues -- 1.21837 1.29521 1.30468 1.32505 1.35002 Alpha virt. eigenvalues -- 1.35663 1.37439 1.41780 1.42175 1.42845 Alpha virt. eigenvalues -- 1.48472 1.56383 1.59907 1.64473 1.72965 Alpha virt. eigenvalues -- 1.80154 1.83321 2.12759 2.20987 2.25136 Alpha virt. eigenvalues -- 2.74314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.318626 0.390441 0.396152 -0.093909 0.002387 0.001681 2 H 0.390441 0.452555 -0.020693 0.002370 -0.000045 0.000012 3 H 0.396152 -0.020693 0.455726 0.001720 0.000006 0.001418 4 C -0.093909 0.002370 0.001720 5.386074 0.394035 0.400810 5 H 0.002387 -0.000045 0.000006 0.394035 0.456371 -0.020142 6 H 0.001681 0.000012 0.001418 0.400810 -0.020142 0.463583 7 C 0.466200 -0.046431 -0.050144 0.460750 -0.046449 -0.051398 8 H -0.039132 -0.001283 0.001837 -0.038097 -0.001338 0.001865 9 C 0.041671 -0.004194 -0.009136 -0.025699 0.000245 0.000734 10 H -0.006404 -0.000782 -0.000567 0.000202 0.000000 -0.000006 11 H -0.011864 -0.000102 0.000635 0.000727 -0.000009 0.000010 12 C -0.009307 0.000013 0.000222 0.050757 -0.009261 -0.013513 13 H 0.000014 0.000000 0.000000 -0.005520 -0.000915 -0.000263 14 H 0.000243 0.000000 0.000008 -0.012791 -0.001010 0.000845 15 C -0.045832 0.000782 -0.001529 -0.078752 0.000308 -0.004687 16 H 0.000389 0.000000 0.000554 0.000454 0.000000 0.000540 7 8 9 10 11 12 1 C 0.466200 -0.039132 0.041671 -0.006404 -0.011864 -0.009307 2 H -0.046431 -0.001283 -0.004194 -0.000782 -0.000102 0.000013 3 H -0.050144 0.001837 -0.009136 -0.000567 0.000635 0.000222 4 C 0.460750 -0.038097 -0.025699 0.000202 0.000727 0.050757 5 H -0.046449 -0.001338 0.000245 0.000000 -0.000009 -0.009261 6 H -0.051398 0.001865 0.000734 -0.000006 0.000010 -0.013513 7 C 5.362965 0.404943 -0.077928 0.000059 -0.004958 -0.047977 8 H 0.404943 0.453444 0.000197 0.000007 0.000535 0.000457 9 C -0.077928 0.000197 5.368220 0.393529 0.400838 -0.094721 10 H 0.000059 0.000007 0.393529 0.455517 -0.020499 0.002385 11 H -0.004958 0.000535 0.400838 -0.020499 0.465485 0.001640 12 C -0.047977 0.000457 -0.094721 0.002385 0.001640 5.340465 13 H 0.000936 -0.000001 0.002370 -0.000045 0.000011 0.390831 14 H -0.002119 0.000631 0.001894 0.000007 0.001402 0.397039 15 C -0.115089 0.001003 0.475703 -0.046127 -0.051834 0.451685 16 H 0.000988 0.000006 -0.037433 -0.001370 0.001867 -0.039629 13 14 15 16 1 C 0.000014 0.000243 -0.045832 0.000389 2 H 0.000000 0.000000 0.000782 0.000000 3 H 0.000000 0.000008 -0.001529 0.000554 4 C -0.005520 -0.012791 -0.078752 0.000454 5 H -0.000915 -0.001010 0.000308 0.000000 6 H -0.000263 0.000845 -0.004687 0.000540 7 C 0.000936 -0.002119 -0.115089 0.000988 8 H -0.000001 0.000631 0.001003 0.000006 9 C 0.002370 0.001894 0.475703 -0.037433 10 H -0.000045 0.000007 -0.046127 -0.001370 11 H 0.000011 0.001402 -0.051834 0.001867 12 C 0.390831 0.397039 0.451685 -0.039629 13 H 0.452082 -0.020514 -0.046143 -0.001288 14 H -0.020514 0.456694 -0.050015 0.001834 15 C -0.046143 -0.050015 5.358515 0.405109 16 H -0.001288 0.001834 0.405109 0.453584 Mulliken charges: 1 1 C -0.411357 2 H 0.227356 3 H 0.223789 4 C -0.443130 5 H 0.225818 6 H 0.218511 7 C -0.254347 8 H 0.214926 9 C -0.436288 10 H 0.224095 11 H 0.216117 12 C -0.421085 13 H 0.228444 14 H 0.225851 15 C -0.253098 16 H 0.214397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039789 4 C 0.001199 7 C -0.039421 9 C 0.003924 12 C 0.033210 15 C -0.038701 APT charges: 1 1 C -0.830337 2 H 0.525251 3 H 0.365483 4 C -0.850479 5 H 0.482773 6 H 0.351962 7 C -0.492852 8 H 0.450025 9 C -0.852321 10 H 0.491255 11 H 0.349805 12 C -0.826839 13 H 0.523452 14 H 0.358091 15 C -0.498439 16 H 0.453169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060397 4 C -0.015744 7 C -0.042827 9 C -0.011260 12 C 0.054705 15 C -0.045270 Electronic spatial extent (au): = 566.9624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0205 Y= -0.0068 Z= 0.0103 Tot= 0.0240 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1731 YY= -44.0942 ZZ= -36.0418 XY= -5.5873 XZ= 0.7061 YZ= 1.4528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2632 YY= -4.6578 ZZ= 3.3946 XY= -5.5873 XZ= 0.7061 YZ= 1.4528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2942 YYY= 0.4238 ZZZ= 0.0576 XYY= -0.0474 XXY= -0.0794 XXZ= 0.2062 XZZ= -0.0296 YZZ= -0.1048 YYZ= 0.0764 XYZ= 0.1365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.7784 YYYY= -347.2745 ZZZZ= -91.6187 XXXY= -24.0934 XXXZ= 7.0188 YYYX= -23.1953 YYYZ= 8.4397 ZZZX= 1.3220 ZZZY= 3.0022 XXYY= -119.1838 XXZZ= -74.4594 YYZZ= -68.9370 XXYZ= 2.0320 YYXZ= 0.0155 ZZXY= -2.7132 N-N= 2.316739656809D+02 E-N=-1.001549655465D+03 KE= 2.311906698199D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.663 -6.532 66.178 -2.508 -2.103 50.021 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 -0.028237991 -0.016563537 0.035397287 2 1 -0.000524788 0.000001399 -0.007179553 3 1 0.000307760 -0.002170600 -0.010010780 4 6 0.011272418 -0.013334793 0.030759966 5 1 0.000185750 -0.000013482 -0.015278185 6 1 -0.001205174 -0.002929813 -0.013522366 7 6 -0.000440176 0.002869334 -0.080276970 8 1 0.000297568 0.000087129 0.000600997 9 6 -0.016779763 0.019372680 -0.025636555 10 1 -0.000401584 -0.000120252 0.012555921 11 1 0.001343592 0.002780265 0.011978492 12 6 0.024674163 0.011463136 -0.040105247 13 1 0.000329996 -0.000264469 0.008104885 14 1 -0.000521746 0.002121352 0.013590959 15 6 0.009934796 -0.003266518 0.079735346 16 1 -0.000234822 -0.000031831 -0.000714197 ------------------------------------------------------------------- Cartesian Forces: Max 0.080276970 RMS 0.021069743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027724565 RMS 0.008845059 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06093 0.00658 0.00854 0.01133 0.01320 Eigenvalues --- 0.01578 0.01736 0.02148 0.02801 0.03202 Eigenvalues --- 0.03412 0.03770 0.04357 0.04712 0.05322 Eigenvalues --- 0.06039 0.06239 0.06378 0.06941 0.06997 Eigenvalues --- 0.07396 0.08280 0.10919 0.11455 0.14043 Eigenvalues --- 0.14738 0.14995 0.17579 0.32825 0.36586 Eigenvalues --- 0.37586 0.39041 0.39156 0.39723 0.39787 Eigenvalues --- 0.39896 0.40324 0.40398 0.40507 0.44160 Eigenvalues --- 0.48232 0.53549 Eigenvectors required to have negative eigenvalues: R4 R8 D18 D19 R9 1 0.52961 -0.43469 -0.25681 -0.20529 -0.18491 D33 D34 R7 R14 D2 1 -0.17346 -0.16268 0.14604 -0.14364 -0.14291 RFO step: Lambda0=4.027360483D-04 Lambda=-4.71525161D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.06222301 RMS(Int)= 0.00281499 Iteration 2 RMS(Cart)= 0.00236692 RMS(Int)= 0.00195399 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00195398 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00195398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00043 0.00000 0.00031 0.00031 2.02657 R2 2.02934 -0.00194 0.00000 -0.00453 -0.00453 2.02481 R3 2.62422 -0.02093 0.00000 -0.01927 -0.01898 2.60523 R4 4.23308 0.02772 0.00000 -0.02304 -0.02318 4.20991 R5 2.02626 -0.00958 0.00000 -0.00993 -0.00946 2.01680 R6 2.02934 -0.00255 0.00000 -0.00448 -0.00448 2.02486 R7 2.62422 -0.01908 0.00000 -0.02728 -0.02659 2.59763 R8 4.14926 0.01179 0.00000 -0.00295 -0.00157 4.14769 R9 4.43806 0.01434 0.00000 0.10684 0.10645 4.54451 R10 4.38221 0.00663 0.00000 0.09751 0.09633 4.47854 R11 2.03244 -0.00007 0.00000 -0.00081 -0.00081 2.03162 R12 2.02626 -0.00041 0.00000 0.00052 0.00052 2.02678 R13 2.02934 -0.00270 0.00000 -0.00483 -0.00483 2.02451 R14 2.62422 -0.02314 0.00000 -0.02538 -0.02608 2.59814 R15 2.02626 -0.00042 0.00000 0.00114 0.00114 2.02740 R16 2.02934 -0.00233 0.00000 -0.00574 -0.00527 2.02407 R17 2.62422 -0.01068 0.00000 -0.01786 -0.01815 2.60607 R18 2.03244 -0.00003 0.00000 -0.00050 -0.00050 2.03193 A1 2.05085 -0.00005 0.00000 0.00017 -0.00215 2.04870 A2 2.11873 -0.00166 0.00000 -0.00418 -0.01063 2.10810 A3 1.63035 0.00175 0.00000 0.03646 0.03527 1.66562 A4 2.11361 0.00171 0.00000 0.00401 -0.00120 2.11240 A5 1.62360 -0.00528 0.00000 -0.00542 -0.00556 1.61803 A6 1.46234 0.01700 0.00000 0.12116 0.12343 1.58576 A7 2.05085 -0.00105 0.00000 -0.00749 -0.00940 2.04144 A8 2.11873 -0.00170 0.00000 0.00071 -0.00104 2.11770 A9 2.11361 0.00275 0.00000 0.00678 0.00476 2.11836 A10 1.58799 -0.00039 0.00000 0.01161 0.01097 1.59895 A11 1.64766 0.00185 0.00000 0.02588 0.02781 1.67547 A12 1.46711 -0.00138 0.00000 -0.05805 -0.05735 1.40976 A13 2.16910 -0.00581 0.00000 -0.03231 -0.03695 2.13215 A14 2.05704 0.00261 0.00000 0.01144 0.01067 2.06771 A15 2.05704 0.00320 0.00000 0.02088 0.02014 2.07718 A16 1.48840 0.01868 0.00000 0.12970 0.12875 1.61715 A17 1.59433 -0.00426 0.00000 0.00537 0.00511 1.59944 A18 1.62763 -0.00164 0.00000 0.02854 0.03025 1.65788 A19 2.05085 -0.00048 0.00000 -0.00095 -0.00607 2.04478 A20 2.11873 -0.00197 0.00000 -0.00229 -0.00873 2.11000 A21 2.11361 0.00245 0.00000 0.00324 -0.00058 2.11302 A22 1.63877 0.00035 0.00000 0.02991 0.03001 1.66877 A23 1.57893 -0.00522 0.00000 -0.01156 -0.01241 1.56652 A24 1.49734 0.01707 0.00000 0.10687 0.10780 1.60514 A25 1.42501 0.00154 0.00000 0.02239 0.02244 1.44745 A26 1.96772 0.01335 0.00000 0.09634 0.09650 2.06423 A27 2.05085 -0.00113 0.00000 -0.00963 -0.01114 2.03971 A28 2.11873 -0.00341 0.00000 -0.01387 -0.01772 2.10102 A29 2.11361 0.00455 0.00000 0.02350 0.01958 2.13318 A30 2.16910 -0.00391 0.00000 -0.02099 -0.02595 2.14315 A31 2.05704 0.00219 0.00000 0.01564 0.01610 2.07315 A32 2.05704 0.00171 0.00000 0.00535 0.00587 2.06291 D1 3.14159 -0.00136 0.00000 -0.00260 -0.00177 3.13983 D2 0.00000 0.01240 0.00000 0.11876 0.11833 0.11833 D3 0.00000 -0.01786 0.00000 -0.18616 -0.18535 -0.18535 D4 -3.14159 -0.00409 0.00000 -0.06479 -0.06525 3.07634 D5 1.56711 -0.01397 0.00000 -0.11983 -0.11750 1.44961 D6 -1.57448 -0.00020 0.00000 0.00154 0.00260 -1.57189 D7 1.05339 -0.00007 0.00000 -0.00863 -0.01110 1.04229 D8 -0.99718 0.00038 0.00000 -0.00511 -0.00756 -1.00474 D9 -3.11350 -0.00163 0.00000 -0.01057 -0.00974 -3.12323 D10 -1.00267 0.00032 0.00000 -0.01161 -0.01174 -1.01441 D11 -3.05324 0.00077 0.00000 -0.00809 -0.00820 -3.06144 D12 1.11363 -0.00124 0.00000 -0.01355 -0.01038 1.10325 D13 -3.11397 -0.00183 0.00000 -0.01571 -0.01441 -3.12837 D14 1.11864 -0.00138 0.00000 -0.01219 -0.01087 1.10778 D15 -0.99767 -0.00340 0.00000 -0.01765 -0.01304 -1.01072 D16 -1.92895 -0.00060 0.00000 -0.04216 -0.04154 -1.97050 D17 1.21264 0.00579 0.00000 0.07005 0.07132 1.28396 D18 3.14159 0.01203 0.00000 0.06844 0.06698 -3.07461 D19 0.00000 -0.00174 0.00000 -0.05293 -0.05374 -0.05374 D20 0.00000 0.01864 0.00000 0.18467 0.18482 0.18482 D21 3.14159 0.00487 0.00000 0.06330 0.06409 -3.07750 D22 -1.63745 0.01766 0.00000 0.15446 0.15410 -1.48335 D23 1.50415 0.00389 0.00000 0.03310 0.03337 1.53752 D24 0.95179 0.00005 0.00000 0.01411 0.01595 0.96774 D25 3.00448 -0.00149 0.00000 0.00485 0.00494 3.00942 D26 -1.16415 0.00289 0.00000 0.02563 0.02376 -1.14038 D27 3.06882 0.00289 0.00000 0.02382 0.02436 3.09318 D28 -1.16167 0.00135 0.00000 0.01457 0.01335 -1.14832 D29 0.95289 0.00574 0.00000 0.03535 0.03218 0.98506 D30 -2.13835 0.00086 0.00000 0.01668 0.01707 -2.12129 D31 1.63268 -0.02342 0.00000 -0.15682 -0.15608 1.47660 D32 -1.50891 -0.01254 0.00000 -0.05916 -0.05857 -1.56748 D33 3.14159 -0.00257 0.00000 0.01245 0.01246 -3.12913 D34 0.00000 0.00831 0.00000 0.11012 0.10996 0.10996 D35 0.00000 -0.01767 0.00000 -0.18077 -0.18046 -0.18046 D36 3.14159 -0.00679 0.00000 -0.08311 -0.08295 3.05864 D37 -1.53592 0.01011 0.00000 0.10511 0.10336 -1.43256 D38 1.60568 -0.00077 0.00000 0.00745 0.00639 1.61207 D39 -1.49946 0.00806 0.00000 0.08794 0.08684 -1.41262 D40 1.64214 -0.00282 0.00000 -0.00973 -0.01012 1.63201 D41 3.14159 -0.00086 0.00000 0.00433 0.00424 -3.13735 D42 0.00000 -0.01174 0.00000 -0.09333 -0.09273 -0.09273 D43 0.00000 0.01391 0.00000 0.15413 0.15483 0.15483 D44 3.14159 0.00303 0.00000 0.05646 0.05786 -3.08373 Item Value Threshold Converged? Maximum Force 0.027725 0.000450 NO RMS Force 0.008845 0.000300 NO Maximum Displacement 0.219027 0.001800 NO RMS Displacement 0.062069 0.001200 NO Predicted change in Energy=-3.163237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.811012 -0.229232 -2.363719 2 1 0 2.748089 -0.748029 -2.416729 3 1 0 1.836432 0.840679 -2.415852 4 6 0 -0.598340 -0.280635 -2.376034 5 1 0 -1.512867 -0.830772 -2.377858 6 1 0 -0.673442 0.786997 -2.427608 7 6 0 0.618523 -0.916497 -2.442824 8 1 0 0.645712 -1.991232 -2.447394 9 6 0 1.698663 -0.223500 -0.138775 10 1 0 2.616657 0.322970 -0.044065 11 1 0 1.759918 -1.292448 -0.102207 12 6 0 -0.718648 -0.245263 -0.184755 13 1 0 -1.643578 0.296438 -0.139161 14 1 0 -0.782891 -1.314386 -0.175616 15 6 0 0.484988 0.419970 -0.081981 16 1 0 0.469963 1.494430 -0.043537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072415 0.000000 3 H 1.071483 1.831697 0.000000 4 C 2.409931 3.379156 2.680866 0.000000 5 H 3.377902 4.261936 3.743394 1.067246 0.000000 6 H 2.685017 3.750107 2.510476 1.071512 1.823263 7 C 1.378629 2.136378 2.138153 1.374604 2.134103 8 H 2.114135 2.442638 3.072219 2.116341 2.451728 9 C 2.227786 2.562323 2.517248 3.206994 3.961843 10 H 2.516900 2.606501 2.549930 4.017290 4.881667 11 H 2.499495 2.574856 3.147862 3.428620 4.012837 12 C 3.338760 4.153642 3.561670 2.194864 2.404851 13 H 4.142364 5.056181 4.194042 2.535574 2.509870 14 H 3.562820 4.220328 4.064950 2.438142 2.369940 15 C 2.717743 3.454981 2.729533 2.631943 3.290415 16 H 3.186325 3.981271 2.814694 3.119722 3.845417 6 7 8 9 10 6 H 0.000000 7 C 2.138060 0.000000 8 H 3.075568 1.075089 0.000000 9 C 3.447716 2.637345 3.092459 0.000000 10 H 4.089174 3.358996 3.875067 1.072526 0.000000 11 H 3.956365 2.631085 2.688802 1.071326 1.829469 12 C 2.469411 2.708774 3.166926 2.417846 3.386287 13 H 2.533535 3.448938 3.975201 3.382442 4.261379 14 H 3.082086 2.694904 2.767671 2.710996 3.775601 15 C 2.641711 2.716165 3.381553 1.374876 2.134211 16 H 2.737084 3.404587 4.237836 2.114251 2.445530 11 12 13 14 15 11 H 0.000000 12 C 2.691970 0.000000 13 H 3.756289 1.072853 0.000000 14 H 2.543964 1.071090 1.826708 0.000000 15 C 2.135001 1.379071 2.132915 2.150413 0.000000 16 H 3.071501 2.111698 2.431334 3.078398 1.075253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557419 0.552413 0.271148 2 1 0 -2.185135 1.261445 -0.232160 3 1 0 -1.391721 0.698049 1.319675 4 6 0 -0.355436 -1.536343 0.261070 5 1 0 -0.007009 -2.401783 -0.257223 6 1 0 -0.138720 -1.477349 1.308779 7 6 0 -1.161002 -0.609338 -0.356393 8 1 0 -1.401820 -0.738014 -1.396232 9 6 0 0.361291 1.542854 -0.277131 10 1 0 0.088013 2.456123 0.214367 11 1 0 0.138783 1.464419 -1.322156 12 6 0 1.545319 -0.565065 -0.249985 13 1 0 2.165424 -1.264061 0.277166 14 1 0 1.363539 -0.765030 -1.286423 15 6 0 1.158460 0.614774 0.350145 16 1 0 1.421372 0.770431 1.381076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468654 3.9093144 2.4576109 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 230.8329834518 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977418 0.008836 -0.011894 0.210797 Ang= 24.40 deg. 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=4724615. 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) = -231.596552384 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 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 -0.008992256 -0.011599346 0.027887542 2 1 0.000707727 0.001418450 -0.004461667 3 1 0.000934484 -0.000669837 -0.007406019 4 6 -0.000103943 -0.006629418 0.029657544 5 1 -0.003883043 -0.001416324 -0.012614758 6 1 -0.000421607 -0.001046798 -0.009842421 7 6 0.002568107 0.003992169 -0.043410464 8 1 -0.000394143 0.000057484 0.000179980 9 6 0.000159245 0.010897705 -0.025332095 10 1 0.000264727 -0.001233658 0.006442925 11 1 0.000795349 0.000804373 0.008201963 12 6 0.008333132 0.011003278 -0.030831036 13 1 -0.000749620 -0.001404534 0.005059748 14 1 0.000879088 0.000435709 0.011495259 15 6 -0.000353045 -0.004550472 0.045198371 16 1 0.000255799 -0.000058779 -0.000224872 ------------------------------------------------------------------- Cartesian Forces: Max 0.045198371 RMS 0.013240641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011080227 RMS 0.003924282 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06048 0.00846 0.01084 0.01244 0.01320 Eigenvalues --- 0.01575 0.01752 0.02147 0.02795 0.03188 Eigenvalues --- 0.03402 0.03757 0.04346 0.04693 0.05299 Eigenvalues --- 0.06024 0.06221 0.06351 0.06918 0.06965 Eigenvalues --- 0.07321 0.08239 0.10716 0.10889 0.14017 Eigenvalues --- 0.14633 0.14879 0.17431 0.32773 0.36548 Eigenvalues --- 0.37570 0.39041 0.39150 0.39722 0.39786 Eigenvalues --- 0.39894 0.40324 0.40397 0.40507 0.44101 Eigenvalues --- 0.48236 0.53636 Eigenvectors required to have negative eigenvalues: R4 R8 D18 D19 R9 1 0.52478 -0.44577 -0.25664 -0.20864 -0.18371 D33 D34 R7 R14 R3 1 -0.16978 -0.15533 0.14310 -0.14158 -0.14114 RFO step: Lambda0=8.446327497D-05 Lambda=-2.30448275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.03940355 RMS(Int)= 0.00232721 Iteration 2 RMS(Cart)= 0.00178843 RMS(Int)= 0.00174340 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00174340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00174340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02657 0.00015 0.00000 0.00115 0.00115 2.02772 R2 2.02481 -0.00029 0.00000 -0.00041 -0.00041 2.02440 R3 2.60523 -0.00375 0.00000 0.00575 0.00595 2.61118 R4 4.20991 0.00765 0.00000 -0.11866 -0.11882 4.09108 R5 2.01680 -0.00155 0.00000 0.00194 0.00267 2.01947 R6 2.02486 -0.00054 0.00000 -0.00065 -0.00065 2.02421 R7 2.59763 -0.00111 0.00000 0.00332 0.00331 2.60093 R8 4.14769 0.00170 0.00000 -0.08120 -0.08030 4.06739 R9 4.54451 0.00688 0.00000 0.07878 0.07765 4.62216 R10 4.47854 0.00516 0.00000 0.12552 0.12579 4.60433 R11 2.03162 -0.00007 0.00000 -0.00039 -0.00039 2.03123 R12 2.02678 0.00017 0.00000 0.00120 0.00120 2.02798 R13 2.02451 -0.00048 0.00000 -0.00027 -0.00027 2.02424 R14 2.59814 -0.00239 0.00000 0.00900 0.00901 2.60715 R15 2.02740 0.00015 0.00000 0.00128 0.00128 2.02868 R16 2.02407 -0.00060 0.00000 -0.00172 -0.00197 2.02210 R17 2.60607 -0.00077 0.00000 -0.00107 -0.00127 2.60480 R18 2.03193 -0.00007 0.00000 -0.00076 -0.00076 2.03118 A1 2.04870 -0.00074 0.00000 -0.00927 -0.01186 2.03685 A2 2.10810 -0.00029 0.00000 -0.00580 -0.01083 2.09727 A3 1.66562 0.00176 0.00000 0.03942 0.03880 1.70442 A4 2.11240 -0.00051 0.00000 -0.01112 -0.01589 2.09651 A5 1.61803 -0.00124 0.00000 0.01300 0.01344 1.63148 A6 1.58576 0.00792 0.00000 0.09221 0.09319 1.67895 A7 2.04144 -0.00059 0.00000 -0.00550 -0.00940 2.03205 A8 2.11770 -0.00028 0.00000 -0.00217 -0.00608 2.11161 A9 2.11836 0.00022 0.00000 -0.00816 -0.01157 2.10679 A10 1.59895 0.00051 0.00000 0.02230 0.02216 1.62111 A11 1.67547 0.00178 0.00000 0.03457 0.03549 1.71097 A12 1.40976 -0.00272 0.00000 -0.08095 -0.07981 1.32995 A13 2.13215 -0.00136 0.00000 -0.01851 -0.02268 2.10947 A14 2.06771 0.00049 0.00000 0.00439 0.00444 2.07215 A15 2.07718 0.00012 0.00000 0.00416 0.00416 2.08135 A16 1.61715 0.00813 0.00000 0.08524 0.08469 1.70184 A17 1.59944 -0.00080 0.00000 0.02240 0.02241 1.62185 A18 1.65788 0.00080 0.00000 0.04318 0.04438 1.70226 A19 2.04478 -0.00089 0.00000 -0.00948 -0.01373 2.03105 A20 2.11000 -0.00042 0.00000 -0.00619 -0.01126 2.09874 A21 2.11302 -0.00020 0.00000 -0.01262 -0.01642 2.09661 A22 1.66877 0.00123 0.00000 0.03444 0.03357 1.70234 A23 1.56652 -0.00127 0.00000 0.01691 0.01703 1.58355 A24 1.60514 0.00808 0.00000 0.08301 0.08410 1.68924 A25 1.44745 0.00105 0.00000 0.02378 0.02345 1.47090 A26 2.06423 0.00702 0.00000 0.07674 0.07654 2.14077 A27 2.03971 -0.00101 0.00000 -0.00881 -0.01124 2.02847 A28 2.10102 -0.00068 0.00000 -0.00344 -0.00694 2.09407 A29 2.13318 0.00049 0.00000 -0.00765 -0.01246 2.12072 A30 2.14315 -0.00138 0.00000 -0.02199 -0.02635 2.11680 A31 2.07315 0.00041 0.00000 0.00698 0.00723 2.08038 A32 2.06291 0.00046 0.00000 0.00717 0.00732 2.07023 D1 3.13983 -0.00051 0.00000 -0.00098 -0.00106 3.13877 D2 0.11833 0.00675 0.00000 0.09574 0.09514 0.21347 D3 -0.18535 -0.01060 0.00000 -0.17226 -0.17126 -0.35661 D4 3.07634 -0.00334 0.00000 -0.07554 -0.07506 3.00128 D5 1.44961 -0.00730 0.00000 -0.10199 -0.10151 1.34810 D6 -1.57189 -0.00004 0.00000 -0.00527 -0.00531 -1.57719 D7 1.04229 -0.00107 0.00000 -0.01838 -0.02003 1.02227 D8 -1.00474 -0.00058 0.00000 -0.01515 -0.01654 -1.02128 D9 -3.12323 -0.00035 0.00000 -0.00887 -0.00834 -3.13157 D10 -1.01441 -0.00034 0.00000 -0.01483 -0.01483 -1.02924 D11 -3.06144 0.00015 0.00000 -0.01160 -0.01134 -3.07279 D12 1.10325 0.00038 0.00000 -0.00532 -0.00314 1.10011 D13 -3.12837 -0.00028 0.00000 -0.01020 -0.00953 -3.13790 D14 1.10778 0.00021 0.00000 -0.00698 -0.00604 1.10174 D15 -1.01072 0.00044 0.00000 -0.00069 0.00216 -1.00855 D16 -1.97050 -0.00196 0.00000 -0.06684 -0.06709 -2.03759 D17 1.28396 0.00436 0.00000 0.09029 0.09030 1.37426 D18 -3.07461 0.00443 0.00000 0.01148 0.01066 -3.06395 D19 -0.05374 -0.00284 0.00000 -0.08574 -0.08603 -0.13978 D20 0.18482 0.01108 0.00000 0.17536 0.17461 0.35943 D21 -3.07750 0.00380 0.00000 0.07813 0.07792 -2.99958 D22 -1.48335 0.00933 0.00000 0.12880 0.12861 -1.35474 D23 1.53752 0.00205 0.00000 0.03157 0.03191 1.56943 D24 0.96774 0.00095 0.00000 0.02314 0.02454 0.99227 D25 3.00942 -0.00015 0.00000 0.01766 0.01755 3.02697 D26 -1.14038 0.00043 0.00000 0.01203 0.01105 -1.12934 D27 3.09318 0.00142 0.00000 0.02144 0.02086 3.11404 D28 -1.14832 0.00033 0.00000 0.01596 0.01387 -1.13445 D29 0.98506 0.00090 0.00000 0.01032 0.00737 0.99243 D30 -2.12129 0.00065 0.00000 0.01366 0.01334 -2.10795 D31 1.47660 -0.01101 0.00000 -0.12464 -0.12443 1.35217 D32 -1.56748 -0.00483 0.00000 -0.02924 -0.02941 -1.59689 D33 -3.12913 -0.00103 0.00000 0.00098 0.00067 -3.12846 D34 0.10996 0.00515 0.00000 0.09639 0.09570 0.20566 D35 -0.18046 -0.01053 0.00000 -0.17566 -0.17484 -0.35530 D36 3.05864 -0.00436 0.00000 -0.08025 -0.07981 2.97883 D37 -1.43256 0.00577 0.00000 0.09907 0.09857 -1.33399 D38 1.61207 -0.00037 0.00000 0.00420 0.00409 1.61616 D39 -1.41262 0.00531 0.00000 0.09103 0.09079 -1.32182 D40 1.63201 -0.00083 0.00000 -0.00384 -0.00368 1.62833 D41 -3.13735 -0.00039 0.00000 0.00986 0.00957 -3.12779 D42 -0.09273 -0.00654 0.00000 -0.08501 -0.08491 -0.17764 D43 0.15483 0.00939 0.00000 0.17110 0.17010 0.32493 D44 -3.08373 0.00324 0.00000 0.07623 0.07563 -3.00810 Item Value Threshold Converged? Maximum Force 0.011080 0.000450 NO RMS Force 0.003924 0.000300 NO Maximum Displacement 0.154900 0.001800 NO RMS Displacement 0.039412 0.001200 NO Predicted change in Energy=-1.507952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787800 -0.250540 -2.319432 2 1 0 2.726620 -0.760806 -2.417512 3 1 0 1.808342 0.816772 -2.409061 4 6 0 -0.610157 -0.298941 -2.368245 5 1 0 -1.528090 -0.842306 -2.432944 6 1 0 -0.679052 0.766039 -2.460283 7 6 0 0.602153 -0.938360 -2.493948 8 1 0 0.628347 -2.012338 -2.529363 9 6 0 1.712007 -0.199219 -0.156460 10 1 0 2.627490 0.337495 0.003237 11 1 0 1.765355 -1.265933 -0.074566 12 6 0 -0.690865 -0.227263 -0.218582 13 1 0 -1.623201 0.297509 -0.130092 14 1 0 -0.742939 -1.294996 -0.171271 15 6 0 0.498188 0.444899 -0.033263 16 1 0 0.478192 1.517479 0.033671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073021 0.000000 3 H 1.071265 1.825392 0.000000 4 C 2.398942 3.368951 2.663760 0.000000 5 H 3.370193 4.255519 3.726243 1.068659 0.000000 6 H 2.671822 3.732518 2.488439 1.071167 1.818897 7 C 1.381778 2.133243 2.131333 1.376355 2.133280 8 H 2.119513 2.445730 3.067690 2.120279 2.455299 9 C 2.164908 2.541097 2.473000 3.208487 4.011754 10 H 2.538829 2.660097 2.592275 4.063415 4.959411 11 H 2.463930 2.582359 3.128798 3.440799 4.072860 12 C 3.249291 4.098678 3.483424 2.152372 2.445940 13 H 4.090048 5.027252 4.151966 2.528110 2.571255 14 H 3.479960 4.167589 3.997037 2.415876 2.436505 15 C 2.715383 3.479120 2.738469 2.689585 3.394284 16 H 3.221500 4.031664 2.868315 3.202045 3.959538 6 7 8 9 10 6 H 0.000000 7 C 2.132509 0.000000 8 H 3.071391 1.074882 0.000000 9 C 3.457815 2.691088 3.176852 0.000000 10 H 4.145576 3.459151 3.991535 1.073161 0.000000 11 H 3.974378 2.704395 2.806410 1.071182 1.822173 12 C 2.451940 2.711982 3.204142 2.403839 3.373372 13 H 2.557484 3.473815 4.020120 3.372098 4.252970 14 H 3.080832 2.707636 2.820568 2.688439 3.749036 15 C 2.716514 2.824745 3.505064 1.379646 2.132322 16 H 2.850208 3.526382 4.364780 2.122617 2.452096 11 12 13 14 15 11 H 0.000000 12 C 2.670691 0.000000 13 H 3.732257 1.073530 0.000000 14 H 2.510325 1.070049 1.820063 0.000000 15 C 2.129405 1.378401 2.128706 2.141653 0.000000 16 H 3.068532 2.115290 2.435364 3.072976 1.074853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215132 1.047736 0.273760 2 1 0 -1.608065 1.927204 -0.199014 3 1 0 -1.014635 1.114548 1.323973 4 6 0 -0.860909 -1.324894 0.265148 5 1 0 -0.910968 -2.270718 -0.229770 6 1 0 -0.647899 -1.346701 1.314696 7 6 0 -1.362133 -0.187954 -0.326880 8 1 0 -1.690923 -0.229494 -1.349398 9 6 0 0.860356 1.328532 -0.274261 10 1 0 0.999009 2.287044 0.188022 11 1 0 0.639951 1.333272 -1.322512 12 6 0 1.208334 -1.049942 -0.259580 13 1 0 1.594992 -1.923754 0.229719 14 1 0 0.973081 -1.154732 -1.298175 15 6 0 1.360739 0.189966 0.322992 16 1 0 1.717933 0.242667 1.335387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5774912 3.8849248 2.4416079 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 230.6262269692 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984048 0.001789 -0.011454 0.177525 Ang= 20.50 deg. 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=4724589. 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) = -231.611236845 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 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 -0.003171110 -0.007613761 0.018866957 2 1 0.001128519 0.001586466 -0.002386436 3 1 0.001527288 -0.000127046 -0.004963831 4 6 -0.000508152 -0.004561008 0.019680047 5 1 -0.003207539 -0.000850352 -0.008371037 6 1 -0.000554202 -0.000401153 -0.006048252 7 6 0.001329426 0.005789390 -0.020896768 8 1 -0.000437888 -0.000030319 0.000118515 9 6 0.001137865 0.006994040 -0.018306889 10 1 0.000810693 -0.001126196 0.002447433 11 1 0.000998875 0.000189410 0.005157516 12 6 0.002318359 0.008777549 -0.018611202 13 1 -0.000967046 -0.001414767 0.002655608 14 1 0.000439074 -0.000391191 0.008205055 15 6 -0.001319088 -0.006852300 0.022631804 16 1 0.000474925 0.000031238 -0.000178521 ------------------------------------------------------------------- Cartesian Forces: Max 0.022631804 RMS 0.007836395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753474 RMS 0.001938903 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06022 0.00844 0.01119 0.01309 0.01537 Eigenvalues --- 0.01593 0.01657 0.02137 0.02782 0.03151 Eigenvalues --- 0.03377 0.03721 0.04323 0.04652 0.05232 Eigenvalues --- 0.05975 0.06180 0.06307 0.06857 0.06891 Eigenvalues --- 0.07194 0.08096 0.10566 0.10793 0.14059 Eigenvalues --- 0.14389 0.14597 0.17079 0.32645 0.36422 Eigenvalues --- 0.37540 0.39041 0.39130 0.39719 0.39785 Eigenvalues --- 0.39891 0.40323 0.40396 0.40511 0.43993 Eigenvalues --- 0.48222 0.53698 Eigenvectors required to have negative eigenvalues: R4 R8 D18 D19 R9 1 -0.53115 0.44845 0.25393 0.20441 0.18644 D33 D34 R3 R17 R7 1 0.16646 0.15252 0.14421 -0.14184 -0.14138 RFO step: Lambda0=1.039104397D-06 Lambda=-1.06192812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.02663345 RMS(Int)= 0.00183822 Iteration 2 RMS(Cart)= 0.00136239 RMS(Int)= 0.00143194 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00143194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02772 0.00045 0.00000 0.00234 0.00234 2.03005 R2 2.02440 0.00032 0.00000 0.00250 0.00250 2.02690 R3 2.61118 0.00014 0.00000 0.00508 0.00517 2.61635 R4 4.09108 -0.00066 0.00000 -0.13644 -0.13627 3.95482 R5 2.01947 0.00060 0.00000 0.00559 0.00621 2.02569 R6 2.02421 0.00016 0.00000 0.00171 0.00171 2.02592 R7 2.60093 0.00104 0.00000 0.00883 0.00864 2.60958 R8 4.06739 -0.00106 0.00000 -0.10910 -0.10896 3.95844 R9 4.62216 0.00275 0.00000 0.05936 0.05816 4.68031 R10 4.60433 0.00389 0.00000 0.14746 0.14829 4.75262 R11 2.03123 0.00002 0.00000 0.00083 0.00083 2.03206 R12 2.02798 0.00049 0.00000 0.00235 0.00235 2.03033 R13 2.02424 0.00026 0.00000 0.00266 0.00266 2.02690 R14 2.60715 0.00105 0.00000 0.01009 0.01028 2.61743 R15 2.02868 0.00037 0.00000 0.00152 0.00152 2.03020 R16 2.02210 0.00026 0.00000 0.00144 0.00104 2.02314 R17 2.60480 0.00086 0.00000 0.00553 0.00544 2.61024 R18 2.03118 0.00001 0.00000 0.00035 0.00035 2.03152 A1 2.03685 -0.00113 0.00000 -0.02388 -0.02606 2.01079 A2 2.09727 0.00051 0.00000 -0.00384 -0.00685 2.09042 A3 1.70442 0.00108 0.00000 0.03255 0.03226 1.73668 A4 2.09651 -0.00104 0.00000 -0.01539 -0.01889 2.07762 A5 1.63148 0.00058 0.00000 0.02759 0.02806 1.65954 A6 1.67895 0.00307 0.00000 0.06383 0.06373 1.74268 A7 2.03205 -0.00056 0.00000 -0.01413 -0.01908 2.01297 A8 2.11161 0.00017 0.00000 -0.01230 -0.01671 2.09490 A9 2.10679 -0.00065 0.00000 -0.01433 -0.01786 2.08893 A10 1.62111 0.00086 0.00000 0.03090 0.03117 1.65228 A11 1.71097 0.00102 0.00000 0.03184 0.03183 1.74280 A12 1.32995 -0.00178 0.00000 -0.07728 -0.07703 1.25292 A13 2.10947 0.00053 0.00000 -0.00219 -0.00531 2.10416 A14 2.07215 -0.00026 0.00000 -0.00260 -0.00238 2.06977 A15 2.08135 -0.00090 0.00000 -0.00954 -0.00926 2.07209 A16 1.70184 0.00257 0.00000 0.04092 0.04067 1.74251 A17 1.62185 0.00069 0.00000 0.03395 0.03415 1.65600 A18 1.70226 0.00104 0.00000 0.04155 0.04195 1.74421 A19 2.03105 -0.00100 0.00000 -0.02073 -0.02311 2.00795 A20 2.09874 0.00042 0.00000 -0.00478 -0.00717 2.09157 A21 2.09661 -0.00097 0.00000 -0.01638 -0.01925 2.07736 A22 1.70234 0.00100 0.00000 0.03048 0.02972 1.73207 A23 1.58355 0.00052 0.00000 0.04363 0.04412 1.62767 A24 1.68924 0.00289 0.00000 0.06122 0.06182 1.75106 A25 1.47090 0.00059 0.00000 0.02555 0.02561 1.49651 A26 2.14077 0.00270 0.00000 0.05435 0.05343 2.19419 A27 2.02847 -0.00102 0.00000 -0.01629 -0.01946 2.00901 A28 2.09407 0.00065 0.00000 0.00110 -0.00198 2.09209 A29 2.12072 -0.00100 0.00000 -0.02617 -0.03045 2.09027 A30 2.11680 0.00028 0.00000 -0.01093 -0.01428 2.10252 A31 2.08038 -0.00074 0.00000 -0.00542 -0.00555 2.07483 A32 2.07023 -0.00006 0.00000 0.00117 0.00087 2.07111 D1 3.13877 -0.00013 0.00000 -0.00479 -0.00525 3.13352 D2 0.21347 0.00333 0.00000 0.07201 0.07158 0.28506 D3 -0.35661 -0.00575 0.00000 -0.14959 -0.14879 -0.50540 D4 3.00128 -0.00229 0.00000 -0.07279 -0.07196 2.92932 D5 1.34810 -0.00343 0.00000 -0.08187 -0.08210 1.26600 D6 -1.57719 0.00004 0.00000 -0.00507 -0.00527 -1.58246 D7 1.02227 -0.00114 0.00000 -0.01417 -0.01489 1.00737 D8 -1.02128 -0.00056 0.00000 -0.00412 -0.00449 -1.02578 D9 -3.13157 0.00016 0.00000 0.00052 0.00061 -3.13096 D10 -1.02924 -0.00024 0.00000 0.00059 0.00077 -1.02847 D11 -3.07279 0.00033 0.00000 0.01063 0.01117 -3.06162 D12 1.10011 0.00106 0.00000 0.01528 0.01627 1.11638 D13 -3.13790 0.00030 0.00000 0.00307 0.00339 -3.13451 D14 1.10174 0.00088 0.00000 0.01312 0.01379 1.11553 D15 -1.00855 0.00160 0.00000 0.01776 0.01890 -0.98966 D16 -2.03759 -0.00183 0.00000 -0.07435 -0.07416 -2.11175 D17 1.37426 0.00247 0.00000 0.09249 0.09128 1.46554 D18 -3.06395 0.00124 0.00000 -0.02323 -0.02306 -3.08701 D19 -0.13978 -0.00216 0.00000 -0.09957 -0.09915 -0.23893 D20 0.35943 0.00571 0.00000 0.15069 0.14974 0.50917 D21 -2.99958 0.00231 0.00000 0.07434 0.07364 -2.92594 D22 -1.35474 0.00420 0.00000 0.09757 0.09775 -1.25700 D23 1.56943 0.00081 0.00000 0.02123 0.02165 1.59108 D24 0.99227 0.00079 0.00000 0.01133 0.01231 1.00458 D25 3.02697 -0.00008 0.00000 0.00403 0.00385 3.03082 D26 -1.12934 -0.00075 0.00000 -0.01052 -0.01030 -1.13964 D27 3.11404 0.00045 0.00000 0.00742 0.00648 3.12052 D28 -1.13445 -0.00042 0.00000 0.00013 -0.00198 -1.13643 D29 0.99243 -0.00109 0.00000 -0.01442 -0.01613 0.97630 D30 -2.10795 0.00002 0.00000 -0.00961 -0.01007 -2.11801 D31 1.35217 -0.00448 0.00000 -0.09624 -0.09634 1.25583 D32 -1.59689 -0.00126 0.00000 -0.00470 -0.00513 -1.60202 D33 -3.12846 -0.00065 0.00000 -0.02268 -0.02292 3.13181 D34 0.20566 0.00257 0.00000 0.06886 0.06829 0.27395 D35 -0.35530 -0.00571 0.00000 -0.15776 -0.15694 -0.51224 D36 2.97883 -0.00248 0.00000 -0.06622 -0.06574 2.91309 D37 -1.33399 0.00308 0.00000 0.08315 0.08351 -1.25048 D38 1.61616 -0.00020 0.00000 -0.00858 -0.00819 1.60797 D39 -1.32182 0.00331 0.00000 0.08628 0.08669 -1.23513 D40 1.62833 0.00003 0.00000 -0.00544 -0.00501 1.62332 D41 -3.12779 -0.00005 0.00000 0.00898 0.00927 -3.11851 D42 -0.17764 -0.00333 0.00000 -0.08274 -0.08242 -0.26006 D43 0.32493 0.00533 0.00000 0.16865 0.16700 0.49193 D44 -3.00810 0.00205 0.00000 0.07693 0.07531 -2.93280 Item Value Threshold Converged? Maximum Force 0.005753 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.102590 0.001800 NO RMS Displacement 0.026637 0.001200 NO Predicted change in Energy=-6.796699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.777615 -0.263411 -2.274534 2 1 0 2.716608 -0.767921 -2.407911 3 1 0 1.807603 0.800434 -2.407889 4 6 0 -0.622628 -0.308477 -2.343855 5 1 0 -1.534494 -0.853465 -2.487232 6 1 0 -0.695864 0.752324 -2.480514 7 6 0 0.593742 -0.938279 -2.519226 8 1 0 0.616088 -2.011748 -2.578211 9 6 0 1.720416 -0.186738 -0.183922 10 1 0 2.635472 0.343502 0.005443 11 1 0 1.775930 -1.249741 -0.052046 12 6 0 -0.679791 -0.215240 -0.251998 13 1 0 -1.617081 0.294864 -0.127600 14 1 0 -0.724096 -1.279540 -0.144836 15 6 0 0.504239 0.450467 -0.001321 16 1 0 0.486431 1.522458 0.077538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074257 0.000000 3 H 1.072590 1.812740 0.000000 4 C 2.401666 3.371304 2.672042 0.000000 5 H 3.370974 4.252703 3.729785 1.071946 0.000000 6 H 2.681835 3.736493 2.504982 1.072072 1.811603 7 C 1.384512 2.132598 2.123435 1.380928 2.130165 8 H 2.120859 2.447099 3.058935 2.119074 2.444361 9 C 2.092799 2.505254 2.434777 3.189042 4.042796 10 H 2.510489 2.658218 2.591973 4.069336 5.003477 11 H 2.431523 2.582078 3.123175 3.448398 4.128689 12 C 3.183051 4.060658 3.444792 2.094714 2.476716 13 H 4.055238 5.011007 4.145332 2.502947 2.625518 14 H 3.438995 4.149905 3.982110 2.406023 2.514976 15 C 2.701593 3.488656 2.759131 2.708005 3.469355 16 H 3.223155 4.049319 2.905885 3.231947 4.038217 6 7 8 9 10 6 H 0.000000 7 C 2.126668 0.000000 8 H 3.061186 1.075321 0.000000 9 C 3.463319 2.699602 3.206684 0.000000 10 H 4.176711 3.490784 4.037373 1.074403 0.000000 11 H 4.001935 2.753462 2.882256 1.072590 1.811227 12 C 2.429552 2.699073 3.212166 2.401341 3.371860 13 H 2.567901 3.482564 4.038935 3.372536 4.254911 14 H 3.095910 2.736948 2.872897 2.677944 3.734106 15 C 2.770877 2.876885 3.565863 1.385085 2.133926 16 H 2.921396 3.579096 4.422717 2.124249 2.452247 11 12 13 14 15 11 H 0.000000 12 C 2.672216 0.000000 13 H 3.728811 1.074334 0.000000 14 H 2.501924 1.070598 1.810102 0.000000 15 C 2.123789 1.381279 2.130764 2.126577 0.000000 16 H 3.060178 2.118552 2.444142 3.060395 1.075035 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 -0.998066 1.212009 0.267134 2 1 0 -1.289927 2.142724 -0.182996 3 1 0 -0.817861 1.252213 1.323713 4 6 0 -1.031475 -1.189413 0.259456 5 1 0 -1.309177 -2.109817 -0.214681 6 1 0 -0.853336 -1.252502 1.314739 7 6 0 -1.405151 0.016467 -0.300171 8 1 0 -1.773194 0.025306 -1.310508 9 6 0 1.025704 1.190175 -0.265487 10 1 0 1.343074 2.114355 0.181176 11 1 0 0.842690 1.235442 -1.321379 12 6 0 0.998288 -1.210997 -0.257677 13 1 0 1.283145 -2.140090 0.200401 14 1 0 0.793162 -1.265951 -1.307002 15 6 0 1.408441 -0.015306 0.299126 16 1 0 1.794986 -0.019297 1.302255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6034213 3.9206127 2.4457852 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 230.9655508014 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997056 -0.001005 -0.006500 0.076398 Ang= -8.80 deg. 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=4724575. 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) = -231.617803311 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 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 0.000333664 -0.001739526 0.009380760 2 1 0.000614444 0.000511774 -0.000680858 3 1 0.001347184 0.000139957 -0.001933136 4 6 0.000157171 -0.001569229 0.008470886 5 1 -0.001778358 -0.000257125 -0.003058097 6 1 -0.000615857 0.000163612 -0.002265540 7 6 -0.000125416 0.001829415 -0.007146181 8 1 -0.000093921 -0.000096825 0.000060951 9 6 0.000580480 0.002070483 -0.009457865 10 1 0.000441887 -0.000272452 0.000541557 11 1 0.001074229 -0.000067287 0.001905492 12 6 -0.000560361 0.003460521 -0.007159865 13 1 -0.000540222 -0.000395688 0.000916329 14 1 -0.000558844 -0.001158602 0.003660687 15 6 -0.000535604 -0.002809350 0.006950550 16 1 0.000259524 0.000190322 -0.000185671 ------------------------------------------------------------------- Cartesian Forces: Max 0.009457865 RMS 0.003164175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003332916 RMS 0.000880524 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05965 0.00857 0.01129 0.01306 0.01491 Eigenvalues --- 0.01590 0.01741 0.02112 0.02771 0.03103 Eigenvalues --- 0.03347 0.03662 0.04278 0.04595 0.05147 Eigenvalues --- 0.05887 0.06127 0.06256 0.06780 0.06805 Eigenvalues --- 0.07058 0.07882 0.10550 0.10677 0.13847 Eigenvalues --- 0.14090 0.14236 0.16703 0.32501 0.36189 Eigenvalues --- 0.37480 0.39038 0.39094 0.39716 0.39784 Eigenvalues --- 0.39887 0.40322 0.40394 0.40512 0.43872 Eigenvalues --- 0.48203 0.53777 Eigenvectors required to have negative eigenvalues: R4 R8 D18 D19 R9 1 -0.54336 0.44559 0.24842 0.19491 0.19309 D33 D34 R3 R17 R7 1 0.16259 0.15254 0.14614 -0.14320 -0.14041 RFO step: Lambda0=4.365276707D-05 Lambda=-2.61107972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01793221 RMS(Int)= 0.00083875 Iteration 2 RMS(Cart)= 0.00060536 RMS(Int)= 0.00062338 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00062338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00038 0.00000 0.00266 0.00266 2.03271 R2 2.02690 0.00042 0.00000 0.00244 0.00244 2.02934 R3 2.61635 0.00214 0.00000 0.00611 0.00620 2.62255 R4 3.95482 -0.00333 0.00000 -0.10793 -0.10780 3.84702 R5 2.02569 0.00127 0.00000 0.00639 0.00664 2.03233 R6 2.02592 0.00049 0.00000 0.00280 0.00280 2.02872 R7 2.60958 0.00175 0.00000 0.01335 0.01332 2.62290 R8 3.95844 -0.00126 0.00000 -0.11017 -0.11019 3.84824 R9 4.68031 0.00027 0.00000 0.00064 0.00016 4.68047 R10 4.75262 0.00171 0.00000 0.08373 0.08403 4.83664 R11 2.03206 0.00009 0.00000 0.00061 0.00061 2.03267 R12 2.03033 0.00034 0.00000 0.00240 0.00240 2.03272 R13 2.02690 0.00036 0.00000 0.00242 0.00242 2.02933 R14 2.61743 0.00178 0.00000 0.00456 0.00458 2.62201 R15 2.03020 0.00039 0.00000 0.00209 0.00209 2.03229 R16 2.02314 0.00121 0.00000 0.00528 0.00523 2.02837 R17 2.61024 0.00160 0.00000 0.01071 0.01062 2.62086 R18 2.03152 0.00017 0.00000 0.00123 0.00123 2.03275 A1 2.01079 -0.00072 0.00000 -0.02178 -0.02231 1.98848 A2 2.09042 0.00039 0.00000 -0.00781 -0.00859 2.08183 A3 1.73668 0.00040 0.00000 0.01708 0.01708 1.75376 A4 2.07762 -0.00040 0.00000 -0.00219 -0.00318 2.07443 A5 1.65954 0.00048 0.00000 0.01297 0.01300 1.67254 A6 1.74268 0.00061 0.00000 0.03521 0.03503 1.77771 A7 2.01297 -0.00056 0.00000 -0.02159 -0.02404 1.98893 A8 2.09490 0.00039 0.00000 -0.01350 -0.01595 2.07895 A9 2.08893 -0.00048 0.00000 -0.01337 -0.01534 2.07359 A10 1.65228 0.00044 0.00000 0.02481 0.02526 1.67754 A11 1.74280 0.00058 0.00000 0.02877 0.02858 1.77138 A12 1.25292 -0.00047 0.00000 -0.04644 -0.04674 1.20618 A13 2.10416 0.00024 0.00000 -0.00306 -0.00420 2.09996 A14 2.06977 -0.00015 0.00000 -0.00317 -0.00324 2.06653 A15 2.07209 -0.00036 0.00000 -0.00685 -0.00685 2.06523 A16 1.74251 0.00007 0.00000 0.01236 0.01250 1.75501 A17 1.65600 0.00061 0.00000 0.02051 0.02038 1.67638 A18 1.74421 0.00072 0.00000 0.02469 0.02466 1.76887 A19 2.00795 -0.00056 0.00000 -0.01762 -0.01809 1.98986 A20 2.09157 0.00028 0.00000 -0.00939 -0.00979 2.08177 A21 2.07736 -0.00042 0.00000 -0.00099 -0.00188 2.07547 A22 1.73207 0.00070 0.00000 0.02247 0.02242 1.75449 A23 1.62767 0.00073 0.00000 0.04510 0.04515 1.67282 A24 1.75106 -0.00005 0.00000 0.02713 0.02726 1.77833 A25 1.49651 0.00031 0.00000 0.02105 0.02133 1.51784 A26 2.19419 0.00019 0.00000 0.02487 0.02428 2.21847 A27 2.00901 -0.00071 0.00000 -0.01866 -0.02049 1.98852 A28 2.09209 0.00041 0.00000 -0.00794 -0.00903 2.08307 A29 2.09027 -0.00033 0.00000 -0.01619 -0.01805 2.07222 A30 2.10252 0.00073 0.00000 0.00028 -0.00108 2.10144 A31 2.07483 -0.00078 0.00000 -0.00997 -0.01001 2.06482 A32 2.07111 -0.00019 0.00000 -0.00467 -0.00481 2.06630 D1 3.13352 -0.00016 0.00000 -0.01920 -0.01938 3.11413 D2 0.28506 0.00094 0.00000 0.03227 0.03211 0.31717 D3 -0.50540 -0.00199 0.00000 -0.09581 -0.09562 -0.60102 D4 2.92932 -0.00088 0.00000 -0.04434 -0.04412 2.88520 D5 1.26600 -0.00117 0.00000 -0.05995 -0.05987 1.20613 D6 -1.58246 -0.00007 0.00000 -0.00847 -0.00837 -1.59083 D7 1.00737 -0.00039 0.00000 0.01062 0.01039 1.01776 D8 -1.02578 0.00003 0.00000 0.02168 0.02162 -1.00415 D9 -3.13096 0.00017 0.00000 0.01248 0.01243 -3.11853 D10 -1.02847 0.00017 0.00000 0.02691 0.02698 -1.00148 D11 -3.06162 0.00059 0.00000 0.03798 0.03822 -3.02340 D12 1.11638 0.00072 0.00000 0.02878 0.02903 1.14542 D13 -3.13451 0.00033 0.00000 0.01862 0.01874 -3.11577 D14 1.11553 0.00076 0.00000 0.02968 0.02997 1.14550 D15 -0.98966 0.00089 0.00000 0.02048 0.02078 -0.96887 D16 -2.11175 -0.00075 0.00000 -0.05000 -0.04929 -2.16105 D17 1.46554 0.00091 0.00000 0.06859 0.06786 1.53340 D18 -3.08701 0.00014 0.00000 -0.02390 -0.02357 -3.11058 D19 -0.23893 -0.00094 0.00000 -0.07484 -0.07443 -0.31336 D20 0.50917 0.00188 0.00000 0.10185 0.10140 0.61057 D21 -2.92594 0.00080 0.00000 0.05092 0.05054 -2.87539 D22 -1.25700 0.00114 0.00000 0.05857 0.05864 -1.19835 D23 1.59108 0.00007 0.00000 0.00764 0.00778 1.59887 D24 1.00458 0.00016 0.00000 -0.00556 -0.00532 0.99926 D25 3.03082 -0.00032 0.00000 -0.01201 -0.01205 3.01877 D26 -1.13964 -0.00049 0.00000 -0.01279 -0.01258 -1.15222 D27 3.12052 -0.00011 0.00000 -0.00734 -0.00789 3.11262 D28 -1.13643 -0.00059 0.00000 -0.01380 -0.01463 -1.15106 D29 0.97630 -0.00076 0.00000 -0.01458 -0.01515 0.96114 D30 -2.11801 -0.00014 0.00000 -0.02062 -0.02053 -2.13854 D31 1.25583 -0.00078 0.00000 -0.05255 -0.05257 1.20326 D32 -1.60202 0.00023 0.00000 0.00554 0.00543 -1.59660 D33 3.13181 -0.00011 0.00000 -0.02481 -0.02493 3.10687 D34 0.27395 0.00089 0.00000 0.03328 0.03306 0.30701 D35 -0.51224 -0.00181 0.00000 -0.09130 -0.09114 -0.60338 D36 2.91309 -0.00081 0.00000 -0.03321 -0.03315 2.87994 D37 -1.25048 0.00116 0.00000 0.04640 0.04656 -1.20392 D38 1.60797 0.00006 0.00000 -0.01242 -0.01232 1.59565 D39 -1.23513 0.00120 0.00000 0.04895 0.04900 -1.18614 D40 1.62332 0.00011 0.00000 -0.00987 -0.00988 1.61344 D41 -3.11851 0.00019 0.00000 0.00431 0.00478 -3.11374 D42 -0.26006 -0.00090 0.00000 -0.05451 -0.05410 -0.31416 D43 0.49193 0.00190 0.00000 0.11191 0.11124 0.60318 D44 -2.93280 0.00080 0.00000 0.05310 0.05237 -2.88043 Item Value Threshold Converged? Maximum Force 0.003333 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.061021 0.001800 NO RMS Displacement 0.017869 0.001200 NO Predicted change in Energy=-1.459486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.775954 -0.269938 -2.242243 2 1 0 2.712519 -0.777214 -2.392469 3 1 0 1.825924 0.791656 -2.396325 4 6 0 -0.630421 -0.310916 -2.312206 5 1 0 -1.537023 -0.853180 -2.513804 6 1 0 -0.708889 0.746734 -2.478736 7 6 0 0.591135 -0.933288 -2.528847 8 1 0 0.610963 -2.006008 -2.605547 9 6 0 1.724534 -0.181575 -0.209059 10 1 0 2.634275 0.357581 -0.012204 11 1 0 1.800574 -1.240544 -0.047793 12 6 0 -0.681811 -0.214767 -0.278724 13 1 0 -1.616793 0.295321 -0.129751 14 1 0 -0.734205 -1.275106 -0.120438 15 6 0 0.504908 0.443982 0.006293 16 1 0 0.488545 1.516753 0.083739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075663 0.000000 3 H 1.073880 1.802059 0.000000 4 C 2.407741 3.376259 2.693766 0.000000 5 H 3.374868 4.251953 3.745491 1.075462 0.000000 6 H 2.695180 3.746451 2.536550 1.073551 1.801877 7 C 1.387793 2.131485 2.125487 1.387977 2.129719 8 H 2.122059 2.443742 3.057258 2.121420 2.439523 9 C 2.035753 2.469450 2.396162 3.160027 4.049772 10 H 2.470540 2.638095 2.554581 4.049091 5.012352 11 H 2.399644 2.558090 3.105814 3.449856 4.167831 12 C 3.146277 4.038038 3.433054 2.036402 2.476800 13 H 4.036443 5.001317 4.151628 2.470539 2.647475 14 H 3.437050 4.158116 4.000678 2.396723 2.559441 15 C 2.679767 3.481225 2.763790 2.689662 3.493279 16 H 3.203104 4.042271 2.909479 3.214500 4.057923 6 7 8 9 10 6 H 0.000000 7 C 2.124864 0.000000 8 H 3.055434 1.075642 0.000000 9 C 3.454669 2.689067 3.211192 0.000000 10 H 4.172764 3.489162 4.050404 1.075672 0.000000 11 H 4.019472 2.777189 2.922878 1.073873 1.802866 12 C 2.401097 2.683229 3.208414 2.407582 3.375654 13 H 2.558474 3.484263 4.048281 3.376120 4.253148 14 H 3.106452 2.770162 2.918812 2.692408 3.744868 15 C 2.782144 2.886389 3.582654 1.387510 2.131199 16 H 2.931391 3.583131 4.433632 2.120782 2.440705 11 12 13 14 15 11 H 0.000000 12 C 2.695883 0.000000 13 H 3.747532 1.075441 0.000000 14 H 2.536055 1.073368 1.801469 0.000000 15 C 2.125865 1.386899 2.131250 2.122905 0.000000 16 H 3.056371 2.121149 2.443343 3.054715 1.075687 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 -0.913922 1.253091 0.259700 2 1 0 -1.184740 2.194049 -0.185617 3 1 0 -0.744590 1.305113 1.318869 4 6 0 -1.052464 -1.150657 0.255487 5 1 0 -1.428353 -2.050903 -0.197152 6 1 0 -0.899366 -1.226708 1.315341 7 6 0 -1.413795 0.077087 -0.281696 8 1 0 -1.805005 0.100720 -1.283396 9 6 0 1.051896 1.149906 -0.259149 10 1 0 1.422411 2.053416 0.191912 11 1 0 0.893321 1.223666 -1.318686 12 6 0 0.915950 -1.253833 -0.256015 13 1 0 1.186445 -2.193181 0.192349 14 1 0 0.750943 -1.308386 -1.315220 15 6 0 1.412989 -0.075880 0.281448 16 1 0 1.805012 -0.096068 1.282953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6030671 3.9978865 2.4635389 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 231.5541530768 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.000311 -0.003760 0.021750 Ang= -2.53 deg. 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) = -231.619242040 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.001109481 0.000207569 0.000953735 2 1 0.000047800 -0.000187775 0.000136418 3 1 0.000184442 0.000015130 -0.000594062 4 6 -0.000001419 0.000186919 0.001026107 5 1 -0.000371436 -0.000137834 0.000564928 6 1 -0.000235993 0.000370498 -0.000119260 7 6 0.000212645 0.000544299 0.000061943 8 1 0.000121598 -0.000053072 -0.000065974 9 6 0.000438939 -0.000437918 -0.001791274 10 1 0.000025845 0.000080076 -0.000075490 11 1 0.000172558 -0.000039450 0.000373363 12 6 -0.001481300 -0.000880859 -0.001373399 13 1 -0.000105369 0.000322418 -0.000112865 14 1 -0.000388879 -0.000487671 0.000457445 15 6 0.000314862 0.000430819 0.000598951 16 1 -0.000043774 0.000066851 -0.000040567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791274 RMS 0.000554827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343977 RMS 0.000342547 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05921 0.00870 0.01078 0.01304 0.01440 Eigenvalues --- 0.01586 0.01831 0.02106 0.02761 0.03069 Eigenvalues --- 0.03332 0.03623 0.04242 0.04553 0.05097 Eigenvalues --- 0.05804 0.06094 0.06224 0.06718 0.06746 Eigenvalues --- 0.06967 0.07714 0.10494 0.10593 0.13598 Eigenvalues --- 0.13869 0.13986 0.16454 0.32398 0.35974 Eigenvalues --- 0.37388 0.39035 0.39063 0.39714 0.39782 Eigenvalues --- 0.39883 0.40321 0.40393 0.40511 0.43794 Eigenvalues --- 0.48188 0.53775 Eigenvectors required to have negative eigenvalues: R4 R8 D18 R9 D19 1 -0.54606 0.44799 0.24533 0.19676 0.19130 D33 D34 R3 R17 R7 1 0.16088 0.15008 0.14696 -0.14441 -0.14069 RFO step: Lambda0=9.117893758D-08 Lambda=-1.45610969D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00640626 RMS(Int)= 0.00003753 Iteration 2 RMS(Cart)= 0.00003366 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 0.00011 0.00000 0.00045 0.00045 2.03316 R2 2.02934 0.00011 0.00000 0.00061 0.00061 2.02995 R3 2.62255 0.00055 0.00000 0.00082 0.00082 2.62337 R4 3.84702 -0.00082 0.00000 -0.02376 -0.02376 3.82325 R5 2.03233 0.00080 0.00000 0.00135 0.00135 2.03367 R6 2.02872 0.00040 0.00000 0.00137 0.00137 2.03009 R7 2.62290 0.00106 0.00000 0.00226 0.00226 2.62516 R8 3.84824 -0.00053 0.00000 -0.02603 -0.02602 3.82222 R9 4.68047 -0.00069 0.00000 -0.03439 -0.03438 4.64610 R10 4.83664 -0.00003 0.00000 -0.02031 -0.02032 4.81632 R11 2.03267 0.00006 0.00000 0.00047 0.00047 2.03314 R12 2.03272 0.00005 0.00000 0.00034 0.00034 2.03307 R13 2.02933 0.00011 0.00000 0.00043 0.00043 2.02976 R14 2.62201 0.00107 0.00000 0.00278 0.00278 2.62479 R15 2.03229 0.00023 0.00000 0.00091 0.00091 2.03320 R16 2.02837 0.00053 0.00000 0.00207 0.00208 2.03045 R17 2.62086 0.00134 0.00000 0.00486 0.00486 2.62571 R18 2.03275 0.00006 0.00000 0.00018 0.00018 2.03293 A1 1.98848 -0.00008 0.00000 -0.00250 -0.00255 1.98593 A2 2.08183 0.00022 0.00000 -0.00266 -0.00267 2.07917 A3 1.75376 0.00016 0.00000 0.00227 0.00228 1.75604 A4 2.07443 -0.00018 0.00000 -0.00187 -0.00189 2.07254 A5 1.67254 0.00046 0.00000 0.01182 0.01183 1.68437 A6 1.77771 -0.00051 0.00000 -0.00083 -0.00085 1.77686 A7 1.98893 -0.00009 0.00000 -0.00219 -0.00219 1.98674 A8 2.07895 0.00026 0.00000 -0.00123 -0.00121 2.07774 A9 2.07359 -0.00014 0.00000 0.00191 0.00188 2.07547 A10 1.67754 0.00020 0.00000 0.00605 0.00604 1.68358 A11 1.77138 0.00014 0.00000 0.00375 0.00373 1.77511 A12 1.20618 0.00025 0.00000 0.00778 0.00777 1.21395 A13 2.09996 0.00058 0.00000 0.00431 0.00428 2.10424 A14 2.06653 -0.00029 0.00000 -0.00313 -0.00313 2.06340 A15 2.06523 -0.00027 0.00000 -0.00360 -0.00360 2.06164 A16 1.75501 -0.00041 0.00000 0.00191 0.00195 1.75695 A17 1.67638 0.00030 0.00000 0.00742 0.00741 1.68380 A18 1.76887 0.00037 0.00000 0.00893 0.00893 1.77780 A19 1.98986 -0.00003 0.00000 -0.00255 -0.00260 1.98726 A20 2.08177 0.00011 0.00000 -0.00543 -0.00548 2.07630 A21 2.07547 -0.00023 0.00000 -0.00196 -0.00205 2.07343 A22 1.75449 0.00014 0.00000 0.00279 0.00279 1.75728 A23 1.67282 0.00042 0.00000 0.01145 0.01146 1.68428 A24 1.77833 -0.00058 0.00000 0.00145 0.00144 1.77976 A25 1.51784 0.00001 0.00000 0.00330 0.00332 1.52116 A26 2.21847 -0.00029 0.00000 0.00579 0.00580 2.22427 A27 1.98852 -0.00007 0.00000 -0.00297 -0.00302 1.98550 A28 2.08307 0.00010 0.00000 -0.00546 -0.00547 2.07759 A29 2.07222 -0.00001 0.00000 0.00005 0.00000 2.07222 A30 2.10144 0.00011 0.00000 0.00056 0.00051 2.10196 A31 2.06482 -0.00008 0.00000 -0.00192 -0.00194 2.06288 A32 2.06630 -0.00004 0.00000 -0.00302 -0.00305 2.06325 D1 3.11413 -0.00018 0.00000 -0.00733 -0.00734 3.10680 D2 0.31717 -0.00020 0.00000 0.00125 0.00124 0.31841 D3 -0.60102 -0.00029 0.00000 -0.02138 -0.02136 -0.62239 D4 2.88520 -0.00032 0.00000 -0.01280 -0.01278 2.87241 D5 1.20613 -0.00012 0.00000 -0.00843 -0.00843 1.19770 D6 -1.59083 -0.00015 0.00000 0.00015 0.00015 -1.59068 D7 1.01776 0.00010 0.00000 0.01322 0.01322 1.03098 D8 -1.00415 0.00013 0.00000 0.01355 0.01358 -0.99058 D9 -3.11853 0.00020 0.00000 0.01120 0.01120 -3.10733 D10 -1.00148 0.00003 0.00000 0.01234 0.01233 -0.98915 D11 -3.02340 0.00007 0.00000 0.01268 0.01269 -3.01071 D12 1.14542 0.00013 0.00000 0.01032 0.01031 1.15573 D13 -3.11577 0.00021 0.00000 0.01088 0.01087 -3.10490 D14 1.14550 0.00025 0.00000 0.01121 0.01123 1.15673 D15 -0.96887 0.00031 0.00000 0.00886 0.00885 -0.96002 D16 -2.16105 -0.00004 0.00000 -0.00099 -0.00098 -2.16202 D17 1.53340 -0.00005 0.00000 0.00107 0.00109 1.53449 D18 -3.11058 -0.00007 0.00000 0.00827 0.00827 -3.10231 D19 -0.31336 -0.00004 0.00000 -0.00022 -0.00021 -0.31357 D20 0.61057 -0.00010 0.00000 0.01178 0.01179 0.62236 D21 -2.87539 -0.00008 0.00000 0.00329 0.00330 -2.87209 D22 -1.19835 -0.00038 0.00000 0.00161 0.00161 -1.19674 D23 1.59887 -0.00035 0.00000 -0.00687 -0.00687 1.59199 D24 0.99926 -0.00022 0.00000 -0.01081 -0.01083 0.98843 D25 3.01877 -0.00015 0.00000 -0.01040 -0.01041 3.00836 D26 -1.15222 -0.00017 0.00000 -0.00647 -0.00647 -1.15869 D27 3.11262 -0.00026 0.00000 -0.00606 -0.00606 3.10656 D28 -1.15106 -0.00020 0.00000 -0.00564 -0.00563 -1.15669 D29 0.96114 -0.00022 0.00000 -0.00171 -0.00169 0.95945 D30 -2.13854 -0.00014 0.00000 -0.01136 -0.01135 -2.14989 D31 1.20326 0.00031 0.00000 -0.01025 -0.01026 1.19300 D32 -1.59660 0.00036 0.00000 0.00463 0.00462 -1.59198 D33 3.10687 0.00010 0.00000 -0.00421 -0.00424 3.10263 D34 0.30701 0.00015 0.00000 0.01067 0.01064 0.31766 D35 -0.60338 -0.00019 0.00000 -0.02394 -0.02393 -0.62731 D36 2.87994 -0.00014 0.00000 -0.00906 -0.00904 2.87090 D37 -1.20392 0.00005 0.00000 0.00994 0.00991 -1.19401 D38 1.59565 -0.00001 0.00000 -0.00474 -0.00476 1.59090 D39 -1.18614 0.00008 0.00000 0.01247 0.01247 -1.17366 D40 1.61344 0.00002 0.00000 -0.00220 -0.00220 1.61124 D41 -3.11374 0.00022 0.00000 0.00785 0.00786 -3.10588 D42 -0.31416 0.00016 0.00000 -0.00683 -0.00681 -0.32098 D43 0.60318 0.00019 0.00000 0.02450 0.02448 0.62766 D44 -2.88043 0.00014 0.00000 0.00982 0.00981 -2.87062 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.023584 0.001800 NO RMS Displacement 0.006400 0.001200 NO Predicted change in Energy=-7.338773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780923 -0.269810 -2.238527 2 1 0 2.714058 -0.783895 -2.388652 3 1 0 1.838405 0.789850 -2.405033 4 6 0 -0.629966 -0.307044 -2.305597 5 1 0 -1.536196 -0.852671 -2.503561 6 1 0 -0.714157 0.750427 -2.475111 7 6 0 0.592995 -0.927571 -2.527227 8 1 0 0.610904 -2.000663 -2.602663 9 6 0 1.724865 -0.181717 -0.218047 10 1 0 2.630728 0.362857 -0.017269 11 1 0 1.806921 -1.239155 -0.048388 12 6 0 -0.685342 -0.218906 -0.285647 13 1 0 -1.618157 0.295334 -0.133916 14 1 0 -0.743221 -1.278816 -0.119154 15 6 0 0.502920 0.439203 0.006841 16 1 0 0.484509 1.512066 0.083838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075901 0.000000 3 H 1.074201 1.801031 0.000000 4 C 2.412109 3.378873 2.702946 0.000000 5 H 3.378350 4.252363 3.754399 1.076174 0.000000 6 H 2.705971 3.756898 2.553828 1.074275 1.801799 7 C 1.388226 2.130436 2.124974 1.389175 2.130639 8 H 2.120706 2.439177 3.054960 2.120461 2.436749 9 C 2.023177 2.460214 2.395776 3.149414 4.038350 10 H 2.460980 2.635420 2.551767 4.039472 5.002240 11 H 2.395207 2.550882 3.109924 3.449963 4.165774 12 C 3.146235 4.037049 3.446547 2.022631 2.458608 13 H 4.037638 5.001665 4.165373 2.460808 2.634359 14 H 3.446903 4.165135 4.021121 2.395350 2.548686 15 C 2.679117 3.481880 2.779138 2.680986 3.482678 16 H 3.201430 4.044198 2.923886 3.203220 4.045969 6 7 8 9 10 6 H 0.000000 7 C 2.127684 0.000000 8 H 3.056232 1.075889 0.000000 9 C 3.451386 2.677638 3.199355 0.000000 10 H 4.168867 3.481013 4.043535 1.075853 0.000000 11 H 4.025327 2.777651 2.921416 1.074101 1.801685 12 C 2.394617 2.676011 3.197417 2.411442 3.377394 13 H 2.550592 3.480320 4.041661 3.377936 4.251022 14 H 3.109534 2.776267 2.919338 2.702750 3.753532 15 C 2.781766 2.880570 3.574090 1.388980 2.129314 16 H 2.926622 3.575089 4.424085 2.120971 2.436628 11 12 13 14 15 11 H 0.000000 12 C 2.703437 0.000000 13 H 3.754081 1.075922 0.000000 14 H 2.551432 1.074467 1.801021 0.000000 15 C 2.126112 1.389468 2.130605 2.126107 0.000000 16 H 3.055400 2.121635 2.439069 3.055740 1.075780 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 -0.963604 1.217485 0.256509 2 1 0 -1.276071 2.142071 -0.196333 3 1 0 -0.810534 1.284783 1.317616 4 6 0 -0.994374 -1.194428 0.256659 5 1 0 -1.328060 -2.109973 -0.200050 6 1 0 -0.842220 -1.268849 1.317497 7 6 0 -1.411922 0.017564 -0.278631 8 1 0 -1.801439 0.021710 -1.281525 9 6 0 0.993334 1.193999 -0.256411 10 1 0 1.329403 2.109207 0.198461 11 1 0 0.841368 1.266286 -1.317248 12 6 0 0.962059 -1.217240 -0.256067 13 1 0 1.276099 -2.141479 0.196446 14 1 0 0.808909 -1.284940 -1.317407 15 6 0 1.414091 -0.016924 0.278282 16 1 0 1.805041 -0.021549 1.280499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924182 4.0269841 2.4698250 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 231.7111686411 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 0.000310 -0.000046 -0.021389 Ang= 2.45 deg. 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) = -231.619314766 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000400419 0.000613168 -0.000006783 2 1 -0.000054447 -0.000189877 0.000141758 3 1 0.000134023 0.000121547 0.000240272 4 6 -0.000125022 0.000081422 0.000734837 5 1 0.000180211 0.000054182 -0.000019616 6 1 0.000044160 -0.000020086 0.000023381 7 6 -0.000522275 -0.000693900 -0.000296711 8 1 0.000068624 -0.000005103 -0.000022963 9 6 -0.000013545 0.000111639 0.000290637 10 1 0.000178255 -0.000030270 -0.000152610 11 1 0.000156305 -0.000130871 -0.000202907 12 6 -0.000078678 -0.000285973 0.000405374 13 1 -0.000035420 0.000129395 -0.000195932 14 1 -0.000092293 0.000069565 -0.000267115 15 6 -0.000208199 0.000118998 -0.000739174 16 1 -0.000032117 0.000056163 0.000067552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739174 RMS 0.000265216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667755 RMS 0.000129059 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05917 0.00757 0.00936 0.01315 0.01362 Eigenvalues --- 0.01593 0.01810 0.02266 0.02753 0.03093 Eigenvalues --- 0.03326 0.03613 0.04234 0.04574 0.05231 Eigenvalues --- 0.05812 0.06088 0.06234 0.06708 0.06745 Eigenvalues --- 0.06983 0.07714 0.10479 0.10556 0.13530 Eigenvalues --- 0.13812 0.13949 0.16455 0.32400 0.35997 Eigenvalues --- 0.37370 0.39035 0.39064 0.39715 0.39782 Eigenvalues --- 0.39883 0.40321 0.40392 0.40511 0.43801 Eigenvalues --- 0.48187 0.53736 Eigenvectors required to have negative eigenvalues: R4 R8 D18 R9 D19 1 -0.54505 0.44974 0.24510 0.19693 0.19132 D33 D34 R3 R17 R7 1 0.16048 0.14944 0.14643 -0.14434 -0.14106 RFO step: Lambda0=2.347736915D-09 Lambda=-2.73778138D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00375979 RMS(Int)= 0.00001118 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00002 0.00000 0.00033 0.00033 2.03349 R2 2.02995 0.00009 0.00000 0.00004 0.00004 2.02999 R3 2.62337 0.00067 0.00000 0.00333 0.00333 2.62670 R4 3.82325 -0.00033 0.00000 -0.01258 -0.01258 3.81067 R5 2.03367 -0.00007 0.00000 -0.00031 -0.00031 2.03336 R6 2.03009 -0.00003 0.00000 -0.00018 -0.00018 2.02990 R7 2.62516 0.00013 0.00000 0.00043 0.00043 2.62559 R8 3.82222 -0.00026 0.00000 -0.01108 -0.01108 3.81114 R9 4.64610 -0.00008 0.00000 -0.00773 -0.00773 4.63837 R10 4.81632 -0.00016 0.00000 -0.01430 -0.01429 4.80203 R11 2.03314 0.00001 0.00000 -0.00019 -0.00019 2.03295 R12 2.03307 0.00011 0.00000 0.00049 0.00049 2.03355 R13 2.02976 0.00011 0.00000 0.00034 0.00034 2.03010 R14 2.62479 0.00026 0.00000 0.00097 0.00097 2.62576 R15 2.03320 0.00006 0.00000 0.00040 0.00040 2.03359 R16 2.03045 -0.00001 0.00000 -0.00033 -0.00033 2.03012 R17 2.62571 0.00005 0.00000 -0.00051 -0.00051 2.62520 R18 2.03293 0.00006 0.00000 0.00036 0.00036 2.03329 A1 1.98593 0.00004 0.00000 -0.00009 -0.00009 1.98584 A2 2.07917 -0.00008 0.00000 -0.00431 -0.00431 2.07486 A3 1.75604 -0.00006 0.00000 0.00034 0.00035 1.75639 A4 2.07254 0.00016 0.00000 0.00385 0.00385 2.07639 A5 1.68437 -0.00020 0.00000 -0.00422 -0.00423 1.68014 A6 1.77686 0.00004 0.00000 0.00472 0.00473 1.78159 A7 1.98674 0.00004 0.00000 -0.00022 -0.00023 1.98651 A8 2.07774 -0.00011 0.00000 -0.00288 -0.00289 2.07485 A9 2.07547 -0.00003 0.00000 -0.00165 -0.00167 2.07380 A10 1.68358 -0.00008 0.00000 0.00107 0.00108 1.68465 A11 1.77511 0.00014 0.00000 0.00586 0.00587 1.78098 A12 1.21395 -0.00008 0.00000 -0.00015 -0.00015 1.21381 A13 2.10424 -0.00024 0.00000 -0.00320 -0.00321 2.10103 A14 2.06340 0.00006 0.00000 -0.00061 -0.00061 2.06278 A15 2.06164 0.00017 0.00000 0.00196 0.00196 2.06359 A16 1.75695 -0.00014 0.00000 -0.00042 -0.00042 1.75653 A17 1.68380 -0.00005 0.00000 -0.00165 -0.00165 1.68214 A18 1.77780 -0.00010 0.00000 -0.00068 -0.00068 1.77713 A19 1.98726 -0.00007 0.00000 -0.00192 -0.00192 1.98534 A20 2.07630 0.00015 0.00000 0.00000 0.00000 2.07630 A21 2.07343 0.00008 0.00000 0.00343 0.00343 2.07685 A22 1.75728 -0.00007 0.00000 -0.00212 -0.00212 1.75516 A23 1.68428 -0.00004 0.00000 -0.00187 -0.00187 1.68241 A24 1.77976 -0.00011 0.00000 -0.00217 -0.00217 1.77760 A25 1.52116 -0.00003 0.00000 -0.00109 -0.00110 1.52006 A26 2.22427 -0.00013 0.00000 -0.00161 -0.00160 2.22266 A27 1.98550 0.00003 0.00000 -0.00030 -0.00031 1.98519 A28 2.07759 -0.00002 0.00000 -0.00045 -0.00046 2.07714 A29 2.07222 0.00011 0.00000 0.00427 0.00426 2.07648 A30 2.10196 0.00018 0.00000 0.00268 0.00267 2.10462 A31 2.06288 -0.00007 0.00000 -0.00119 -0.00119 2.06170 A32 2.06325 -0.00008 0.00000 -0.00076 -0.00076 2.06249 D1 3.10680 -0.00011 0.00000 -0.00617 -0.00617 3.10063 D2 0.31841 -0.00013 0.00000 -0.00074 -0.00074 0.31767 D3 -0.62239 0.00013 0.00000 -0.00718 -0.00718 -0.62957 D4 2.87241 0.00011 0.00000 -0.00175 -0.00176 2.87066 D5 1.19770 -0.00003 0.00000 -0.00792 -0.00792 1.18979 D6 -1.59068 -0.00005 0.00000 -0.00249 -0.00249 -1.59317 D7 1.03098 0.00000 0.00000 0.00505 0.00505 1.03604 D8 -0.99058 0.00011 0.00000 0.00758 0.00758 -0.98300 D9 -3.10733 0.00007 0.00000 0.00466 0.00466 -3.10267 D10 -0.98915 0.00002 0.00000 0.00618 0.00618 -0.98297 D11 -3.01071 0.00013 0.00000 0.00870 0.00870 -3.00201 D12 1.15573 0.00009 0.00000 0.00578 0.00578 1.16151 D13 -3.10490 -0.00010 0.00000 0.00222 0.00222 -3.10268 D14 1.15673 0.00002 0.00000 0.00474 0.00474 1.16147 D15 -0.96002 -0.00003 0.00000 0.00182 0.00183 -0.95820 D16 -2.16202 0.00002 0.00000 -0.00191 -0.00191 -2.16394 D17 1.53449 0.00020 0.00000 0.00690 0.00690 1.54139 D18 -3.10231 -0.00014 0.00000 0.00267 0.00267 -3.09963 D19 -0.31357 -0.00014 0.00000 -0.00326 -0.00326 -0.31683 D20 0.62236 0.00003 0.00000 0.01151 0.01150 0.63386 D21 -2.87209 0.00003 0.00000 0.00557 0.00557 -2.86653 D22 -1.19674 0.00005 0.00000 0.00717 0.00716 -1.18958 D23 1.59199 0.00005 0.00000 0.00123 0.00123 1.59322 D24 0.98843 -0.00002 0.00000 -0.00289 -0.00289 0.98553 D25 3.00836 0.00000 0.00000 -0.00416 -0.00417 3.00419 D26 -1.15869 0.00007 0.00000 -0.00082 -0.00083 -1.15951 D27 3.10656 -0.00003 0.00000 -0.00278 -0.00278 3.10378 D28 -1.15669 -0.00002 0.00000 -0.00405 -0.00406 -1.16075 D29 0.95945 0.00005 0.00000 -0.00071 -0.00072 0.95873 D30 -2.14989 -0.00003 0.00000 -0.00348 -0.00348 -2.15338 D31 1.19300 0.00013 0.00000 0.00050 0.00050 1.19350 D32 -1.59198 0.00005 0.00000 -0.00158 -0.00158 -1.59356 D33 3.10263 -0.00005 0.00000 -0.00046 -0.00046 3.10217 D34 0.31766 -0.00013 0.00000 -0.00254 -0.00254 0.31511 D35 -0.62731 0.00023 0.00000 0.00168 0.00168 -0.62563 D36 2.87090 0.00014 0.00000 -0.00041 -0.00041 2.87049 D37 -1.19401 -0.00006 0.00000 0.00014 0.00014 -1.19387 D38 1.59090 0.00003 0.00000 0.00214 0.00214 1.59304 D39 -1.17366 -0.00007 0.00000 0.00078 0.00079 -1.17288 D40 1.61124 0.00002 0.00000 0.00278 0.00279 1.61403 D41 -3.10588 0.00011 0.00000 0.00436 0.00435 -3.10153 D42 -0.32098 0.00019 0.00000 0.00635 0.00635 -0.31462 D43 0.62766 -0.00013 0.00000 -0.00191 -0.00192 0.62574 D44 -2.87062 -0.00004 0.00000 0.00009 0.00008 -2.87054 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.015227 0.001800 NO RMS Displacement 0.003759 0.001200 NO Predicted change in Energy=-1.371415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780356 -0.269777 -2.234458 2 1 0 2.711972 -0.786788 -2.385235 3 1 0 1.842020 0.790289 -2.396975 4 6 0 -0.630074 -0.307763 -2.300055 5 1 0 -1.535451 -0.853813 -2.499849 6 1 0 -0.714324 0.749348 -2.471170 7 6 0 0.591994 -0.927977 -2.528797 8 1 0 0.611376 -2.000660 -2.608156 9 6 0 1.725828 -0.180864 -0.220638 10 1 0 2.631021 0.365848 -0.021278 11 1 0 1.812949 -1.238254 -0.052063 12 6 0 -0.686473 -0.219077 -0.286029 13 1 0 -1.618491 0.297928 -0.137352 14 1 0 -0.748628 -1.278842 -0.121286 15 6 0 0.502420 0.438434 0.003940 16 1 0 0.483696 1.511459 0.081286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076077 0.000000 3 H 1.074223 1.801146 0.000000 4 C 2.411622 3.377276 2.706726 0.000000 5 H 3.377294 4.249498 3.757788 1.076009 0.000000 6 H 2.705195 3.755876 2.557749 1.074179 1.801443 7 C 1.389989 2.129519 2.128940 1.389402 2.128934 8 H 2.121821 2.436326 3.057529 2.121798 2.436361 9 C 2.016518 2.454608 2.386018 3.144893 4.035295 10 H 2.454753 2.631238 2.539018 4.035012 4.999038 11 H 2.387856 2.540819 3.100717 3.447846 4.165481 12 C 3.143913 4.034648 3.445024 2.016766 2.454517 13 H 4.033895 4.998250 4.162146 2.453796 2.629600 14 H 3.446661 4.164533 4.021384 2.388322 2.541122 15 C 2.673034 3.477276 2.771774 2.673527 3.477324 16 H 3.196373 4.041148 2.916661 3.197005 4.041501 6 7 8 9 10 6 H 0.000000 7 C 2.126783 0.000000 8 H 3.055943 1.075789 0.000000 9 C 3.447395 2.677938 3.202172 0.000000 10 H 4.164178 3.481274 4.046142 1.076110 0.000000 11 H 4.023648 2.778707 2.925518 1.074281 1.800925 12 C 2.390285 2.677130 3.201676 2.413490 3.379053 13 H 2.543227 3.479669 4.044835 3.379446 4.251640 14 H 3.104301 2.777856 2.924920 2.708941 3.759925 15 C 2.775483 2.879211 3.575486 1.389494 2.129988 16 H 2.920804 3.574229 4.425425 2.120851 2.435970 11 12 13 14 15 11 H 0.000000 12 C 2.709348 0.000000 13 H 3.760573 1.076131 0.000000 14 H 2.562833 1.074293 1.800867 0.000000 15 C 2.128826 1.389196 2.130251 2.128341 0.000000 16 H 3.057059 2.121077 2.437141 3.057031 1.075972 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 -0.965650 1.212430 0.256664 2 1 0 -1.285108 2.133613 -0.198649 3 1 0 -0.807207 1.285293 1.316637 4 6 0 -0.982901 -1.199131 0.256857 5 1 0 -1.314604 -2.115783 -0.198685 6 1 0 -0.830114 -1.272353 1.317590 7 6 0 -1.414275 0.009417 -0.275843 8 1 0 -1.809253 0.012480 -1.276495 9 6 0 0.984315 1.200115 -0.256983 10 1 0 1.315804 2.116584 0.199321 11 1 0 0.828953 1.276151 -1.317248 12 6 0 0.967237 -1.213314 -0.257054 13 1 0 1.284698 -2.134943 0.198880 14 1 0 0.811019 -1.286619 -1.317398 15 6 0 1.411474 -0.009870 0.276089 16 1 0 1.804616 -0.012311 1.277663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910825 4.0403035 2.4733919 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 231.8226374509 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000128 -0.000812 -0.002651 Ang= 0.32 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) = -231.619312893 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000192214 -0.000242633 -0.000533926 2 1 0.000092359 0.000115371 0.000026662 3 1 -0.000147807 -0.000051600 -0.000329446 4 6 -0.000249142 -0.000169403 -0.000773864 5 1 -0.000159578 0.000130212 0.000011866 6 1 -0.000079968 0.000069414 0.000119987 7 6 0.000478923 0.000528135 0.000864517 8 1 -0.000003802 -0.000011953 -0.000007534 9 6 -0.000074800 -0.000289740 -0.000044896 10 1 -0.000066497 0.000010399 -0.000044274 11 1 -0.000232067 0.000047751 0.000237984 12 6 -0.000196486 -0.000209108 -0.000132767 13 1 0.000127816 0.000046529 0.000054283 14 1 0.000197983 0.000048943 0.000167194 15 6 0.000165794 0.000052512 0.000392517 16 1 -0.000044943 -0.000074830 -0.000008305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864517 RMS 0.000255929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448117 RMS 0.000136786 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05921 0.00431 0.00914 0.01318 0.01347 Eigenvalues --- 0.01592 0.01804 0.02474 0.02777 0.03071 Eigenvalues --- 0.03386 0.03619 0.04229 0.04644 0.05759 Eigenvalues --- 0.05831 0.06138 0.06312 0.06713 0.06772 Eigenvalues --- 0.07396 0.07728 0.10514 0.10613 0.13523 Eigenvalues --- 0.13822 0.13936 0.17028 0.32455 0.36008 Eigenvalues --- 0.37388 0.39037 0.39065 0.39719 0.39782 Eigenvalues --- 0.39883 0.40324 0.40397 0.40513 0.43811 Eigenvalues --- 0.48247 0.53746 Eigenvectors required to have negative eigenvalues: R4 R8 D18 R9 D19 1 0.53058 -0.46361 -0.23934 -0.20967 -0.19298 D33 D34 R3 R17 R7 1 -0.16141 -0.14939 -0.14490 0.14444 0.14153 RFO step: Lambda0=2.803907609D-07 Lambda=-1.90777681D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202929 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03349 0.00002 0.00000 -0.00015 -0.00015 2.03334 R2 2.02999 -0.00001 0.00000 0.00006 0.00006 2.03004 R3 2.62670 -0.00034 0.00000 -0.00128 -0.00128 2.62542 R4 3.81067 0.00035 0.00000 0.00681 0.00681 3.81748 R5 2.03336 0.00002 0.00000 -0.00003 -0.00003 2.03333 R6 2.02990 0.00006 0.00000 0.00009 0.00009 2.03000 R7 2.62559 0.00022 0.00000 -0.00038 -0.00038 2.62521 R8 3.81114 0.00017 0.00000 0.00742 0.00742 3.81856 R9 4.63837 -0.00001 0.00000 0.00519 0.00519 4.64355 R10 4.80203 0.00013 0.00000 0.00708 0.00709 4.80911 R11 2.03295 0.00001 0.00000 0.00013 0.00013 2.03308 R12 2.03355 -0.00006 0.00000 -0.00023 -0.00023 2.03333 R13 2.03010 -0.00003 0.00000 -0.00007 -0.00007 2.03003 R14 2.62576 -0.00009 0.00000 -0.00024 -0.00024 2.62552 R15 2.03359 -0.00008 0.00000 -0.00023 -0.00023 2.03336 R16 2.03012 -0.00012 0.00000 -0.00006 -0.00006 2.03006 R17 2.62520 -0.00003 0.00000 0.00006 0.00006 2.62526 R18 2.03329 -0.00007 0.00000 -0.00021 -0.00021 2.03309 A1 1.98584 -0.00005 0.00000 0.00039 0.00040 1.98624 A2 2.07486 0.00017 0.00000 0.00242 0.00241 2.07727 A3 1.75639 0.00008 0.00000 -0.00118 -0.00118 1.75521 A4 2.07639 -0.00014 0.00000 -0.00171 -0.00171 2.07469 A5 1.68014 0.00037 0.00000 0.00301 0.00301 1.68315 A6 1.78159 -0.00038 0.00000 -0.00367 -0.00366 1.77792 A7 1.98651 -0.00009 0.00000 0.00009 0.00008 1.98659 A8 2.07485 0.00020 0.00000 0.00189 0.00188 2.07673 A9 2.07380 0.00002 0.00000 0.00140 0.00139 2.07519 A10 1.68465 0.00009 0.00000 -0.00145 -0.00145 1.68321 A11 1.78098 -0.00022 0.00000 -0.00356 -0.00356 1.77742 A12 1.21381 0.00004 0.00000 0.00027 0.00027 1.21408 A13 2.10103 0.00045 0.00000 0.00235 0.00235 2.10338 A14 2.06278 -0.00016 0.00000 0.00003 0.00003 2.06282 A15 2.06359 -0.00025 0.00000 -0.00099 -0.00100 2.06260 A16 1.75653 -0.00014 0.00000 -0.00120 -0.00119 1.75533 A17 1.68214 0.00012 0.00000 0.00124 0.00125 1.68339 A18 1.77713 0.00024 0.00000 0.00056 0.00056 1.77769 A19 1.98534 0.00009 0.00000 0.00109 0.00109 1.98643 A20 2.07630 -0.00004 0.00000 0.00069 0.00069 2.07700 A21 2.07685 -0.00018 0.00000 -0.00213 -0.00214 2.07472 A22 1.75516 0.00001 0.00000 0.00012 0.00012 1.75527 A23 1.68241 0.00006 0.00000 0.00021 0.00021 1.68262 A24 1.77760 0.00006 0.00000 0.00035 0.00035 1.77795 A25 1.52006 0.00000 0.00000 0.00000 0.00000 1.52006 A26 2.22266 0.00008 0.00000 -0.00010 -0.00009 2.22257 A27 1.98519 0.00007 0.00000 0.00107 0.00107 1.98626 A28 2.07714 -0.00001 0.00000 0.00008 0.00008 2.07721 A29 2.07648 -0.00014 0.00000 -0.00152 -0.00153 2.07496 A30 2.10462 -0.00019 0.00000 -0.00126 -0.00126 2.10336 A31 2.06170 0.00014 0.00000 0.00087 0.00087 2.06256 A32 2.06249 0.00004 0.00000 0.00030 0.00030 2.06279 D1 3.10063 -0.00001 0.00000 0.00228 0.00228 3.10291 D2 0.31767 -0.00009 0.00000 -0.00181 -0.00181 0.31585 D3 -0.62957 -0.00007 0.00000 0.00443 0.00443 -0.62514 D4 2.87066 -0.00015 0.00000 0.00033 0.00033 2.87099 D5 1.18979 0.00008 0.00000 0.00513 0.00513 1.19492 D6 -1.59317 0.00000 0.00000 0.00103 0.00103 -1.59214 D7 1.03604 -0.00001 0.00000 -0.00244 -0.00244 1.03359 D8 -0.98300 -0.00010 0.00000 -0.00364 -0.00364 -0.98664 D9 -3.10267 -0.00002 0.00000 -0.00193 -0.00193 -3.10460 D10 -0.98297 -0.00007 0.00000 -0.00339 -0.00339 -0.98636 D11 -3.00201 -0.00016 0.00000 -0.00459 -0.00459 -3.00660 D12 1.16151 -0.00008 0.00000 -0.00287 -0.00288 1.15863 D13 -3.10268 0.00007 0.00000 -0.00159 -0.00159 -3.10427 D14 1.16147 -0.00003 0.00000 -0.00279 -0.00279 1.15868 D15 -0.95820 0.00006 0.00000 -0.00108 -0.00108 -0.95927 D16 -2.16394 -0.00002 0.00000 0.00214 0.00214 -2.16180 D17 1.54139 -0.00024 0.00000 -0.00407 -0.00407 1.53731 D18 -3.09963 -0.00002 0.00000 -0.00223 -0.00223 -3.10186 D19 -0.31683 0.00008 0.00000 0.00207 0.00207 -0.31476 D20 0.63386 -0.00023 0.00000 -0.00835 -0.00835 0.62551 D21 -2.86653 -0.00013 0.00000 -0.00404 -0.00405 -2.87057 D22 -1.18958 -0.00021 0.00000 -0.00490 -0.00490 -1.19448 D23 1.59322 -0.00011 0.00000 -0.00059 -0.00060 1.59262 D24 0.98553 -0.00008 0.00000 0.00047 0.00047 0.98600 D25 3.00419 0.00001 0.00000 0.00167 0.00167 3.00586 D26 -1.15951 -0.00009 0.00000 0.00022 0.00022 -1.15929 D27 3.10378 -0.00009 0.00000 0.00055 0.00055 3.10432 D28 -1.16075 0.00001 0.00000 0.00174 0.00174 -1.15901 D29 0.95873 -0.00010 0.00000 0.00030 0.00029 0.95903 D30 -2.15338 0.00008 0.00000 0.00189 0.00189 -2.15149 D31 1.19350 0.00006 0.00000 0.00088 0.00088 1.19438 D32 -1.59356 0.00008 0.00000 0.00110 0.00110 -1.59246 D33 3.10217 0.00003 0.00000 0.00009 0.00009 3.10226 D34 0.31511 0.00005 0.00000 0.00031 0.00031 0.31542 D35 -0.62563 -0.00018 0.00000 -0.00020 -0.00020 -0.62583 D36 2.87049 -0.00015 0.00000 0.00002 0.00002 2.87051 D37 -1.19387 -0.00001 0.00000 -0.00048 -0.00048 -1.19435 D38 1.59304 -0.00001 0.00000 -0.00059 -0.00059 1.59245 D39 -1.17288 -0.00001 0.00000 -0.00089 -0.00089 -1.17376 D40 1.61403 -0.00001 0.00000 -0.00099 -0.00099 1.61304 D41 -3.10153 -0.00006 0.00000 -0.00088 -0.00088 -3.10241 D42 -0.31462 -0.00007 0.00000 -0.00099 -0.00099 -0.31561 D43 0.62574 0.00005 0.00000 -0.00055 -0.00055 0.62519 D44 -2.87054 0.00005 0.00000 -0.00066 -0.00066 -2.87119 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.009687 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-9.403558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781173 -0.269357 -2.236986 2 1 0 2.713505 -0.785361 -2.386205 3 1 0 1.840930 0.790448 -2.402102 4 6 0 -0.630104 -0.307448 -2.303050 5 1 0 -1.535830 -0.853249 -2.501859 6 1 0 -0.714715 0.749986 -2.472285 7 6 0 0.592619 -0.927538 -2.527374 8 1 0 0.611540 -2.000457 -2.604595 9 6 0 1.725206 -0.181461 -0.219552 10 1 0 2.631172 0.363838 -0.020477 11 1 0 1.809364 -1.238944 -0.050287 12 6 0 -0.686144 -0.219234 -0.285060 13 1 0 -1.618371 0.296994 -0.135876 14 1 0 -0.746225 -1.279092 -0.120356 15 6 0 0.502442 0.438726 0.005292 16 1 0 0.483627 1.511638 0.082657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074253 1.801336 0.000000 4 C 2.412482 3.378614 2.705771 0.000000 5 H 3.378402 4.251451 3.756888 1.075995 0.000000 6 H 2.706267 3.757312 2.556929 1.074229 1.801519 7 C 1.389313 2.130329 2.127311 1.389203 2.129898 8 H 2.121294 2.437706 3.056396 2.121058 2.436768 9 C 2.020123 2.456789 2.391970 3.147113 4.036655 10 H 2.456897 2.631369 2.545312 4.036915 5.000246 11 H 2.392184 2.545530 3.106519 3.448714 4.165248 12 C 3.146455 4.036450 3.447815 2.020695 2.457263 13 H 4.036374 5.000063 4.164858 2.457370 2.632062 14 H 3.447815 4.165042 4.022776 2.392013 2.544872 15 C 2.676629 3.479432 2.776833 2.677289 3.479879 16 H 3.199423 4.042751 2.921714 3.200167 4.043590 6 7 8 9 10 6 H 0.000000 7 C 2.127498 0.000000 8 H 3.056370 1.075860 0.000000 9 C 3.449002 2.676832 3.199598 0.000000 10 H 4.165985 3.479638 4.043077 1.075991 0.000000 11 H 4.024039 2.777301 2.922187 1.074245 1.801434 12 C 2.392521 2.676734 3.199529 2.412535 3.378544 13 H 2.545703 3.479543 4.042940 3.378673 4.251635 14 H 3.106399 2.776658 2.921530 2.706031 3.757127 15 C 2.777902 2.879098 3.573937 1.389366 2.130202 16 H 2.922988 3.574034 4.424081 2.121187 2.437217 11 12 13 14 15 11 H 0.000000 12 C 2.706009 0.000000 13 H 3.757100 1.076009 0.000000 14 H 2.556865 1.074260 1.801368 0.000000 15 C 2.127371 1.389227 2.130227 2.127405 0.000000 16 H 3.056297 2.121202 2.437522 3.056456 1.075863 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 -0.972748 1.209404 0.256745 2 1 0 -1.293388 2.130194 -0.198342 3 1 0 -0.818279 1.280782 1.317436 4 6 0 -0.981389 -1.203063 0.256726 5 1 0 -1.308106 -2.121231 -0.199330 6 1 0 -0.827620 -1.276130 1.317378 7 6 0 -1.412466 0.004671 -0.277536 8 1 0 -1.804341 0.005939 -1.279488 9 6 0 0.981015 1.203105 -0.256740 10 1 0 1.307831 2.121511 0.198757 11 1 0 0.827273 1.275718 -1.317444 12 6 0 0.973002 -1.209417 -0.256619 13 1 0 1.293672 -2.130101 0.198692 14 1 0 0.818132 -1.281130 -1.317236 15 6 0 1.412618 -0.004656 0.277460 16 1 0 1.804626 -0.005815 1.279363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903281 4.0337243 2.4714293 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 231.7550872416 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000028 0.000498 -0.001833 Ang= -0.22 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) = -231.619322392 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000049391 0.000081193 0.000070617 2 1 -0.000019916 -0.000027017 -0.000013657 3 1 -0.000013445 -0.000000093 -0.000012418 4 6 0.000029827 -0.000032600 -0.000053781 5 1 -0.000015862 0.000023862 -0.000001288 6 1 0.000025654 0.000005773 0.000019847 7 6 -0.000026590 -0.000030184 -0.000000073 8 1 0.000015440 0.000003219 0.000005923 9 6 -0.000030482 -0.000052226 -0.000067723 10 1 -0.000001995 0.000004031 0.000013492 11 1 -0.000003622 -0.000005203 -0.000007290 12 6 -0.000007272 -0.000038396 0.000098997 13 1 0.000022695 0.000017518 -0.000006409 14 1 0.000028045 0.000014390 0.000008705 15 6 -0.000036268 0.000039200 -0.000055372 16 1 -0.000015601 -0.000003467 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098997 RMS 0.000033007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065409 RMS 0.000015180 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06004 0.00611 0.00976 0.01324 0.01402 Eigenvalues --- 0.01583 0.01856 0.02434 0.02767 0.03021 Eigenvalues --- 0.03378 0.03628 0.04256 0.04653 0.05779 Eigenvalues --- 0.05875 0.06121 0.06351 0.06695 0.06755 Eigenvalues --- 0.07604 0.07785 0.10445 0.10673 0.13534 Eigenvalues --- 0.13841 0.13987 0.17387 0.32502 0.36022 Eigenvalues --- 0.37392 0.39039 0.39065 0.39721 0.39782 Eigenvalues --- 0.39883 0.40327 0.40399 0.40514 0.43815 Eigenvalues --- 0.48276 0.53779 Eigenvectors required to have negative eigenvalues: R4 R8 D18 R9 D19 1 0.52545 -0.46804 -0.23071 -0.21605 -0.19158 D33 D34 R17 R3 R7 1 -0.15807 -0.14956 0.14376 -0.14335 0.14187 RFO step: Lambda0=9.014406102D-08 Lambda=-2.18795996D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030652 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R3 2.62542 0.00001 0.00000 -0.00011 -0.00011 2.62531 R4 3.81748 -0.00005 0.00000 0.00090 0.00090 3.81838 R5 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R6 2.03000 0.00000 0.00000 0.00001 0.00001 2.03000 R7 2.62521 -0.00002 0.00000 0.00014 0.00014 2.62535 R8 3.81856 0.00003 0.00000 -0.00026 -0.00026 3.81830 R9 4.64355 -0.00001 0.00000 -0.00019 -0.00019 4.64336 R10 4.80911 0.00001 0.00000 0.00144 0.00144 4.81056 R11 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03306 R12 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R13 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R14 2.62552 0.00000 0.00000 -0.00021 -0.00021 2.62531 R15 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R16 2.03006 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R17 2.62526 -0.00007 0.00000 0.00006 0.00006 2.62532 R18 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 A1 1.98624 0.00001 0.00000 0.00028 0.00028 1.98651 A2 2.07727 -0.00002 0.00000 -0.00024 -0.00024 2.07703 A3 1.75521 0.00002 0.00000 0.00014 0.00014 1.75535 A4 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A5 1.68315 0.00001 0.00000 -0.00008 -0.00008 1.68307 A6 1.77792 -0.00002 0.00000 -0.00021 -0.00021 1.77772 A7 1.98659 0.00000 0.00000 -0.00002 -0.00002 1.98656 A8 2.07673 0.00002 0.00000 0.00040 0.00040 2.07713 A9 2.07519 -0.00001 0.00000 -0.00045 -0.00045 2.07474 A10 1.68321 -0.00001 0.00000 -0.00015 -0.00015 1.68305 A11 1.77742 0.00001 0.00000 0.00022 0.00022 1.77764 A12 1.21408 0.00001 0.00000 -0.00035 -0.00035 1.21373 A13 2.10338 -0.00002 0.00000 -0.00028 -0.00028 2.10310 A14 2.06282 -0.00001 0.00000 0.00005 0.00005 2.06286 A15 2.06260 0.00002 0.00000 0.00024 0.00024 2.06284 A16 1.75533 -0.00002 0.00000 -0.00020 -0.00020 1.75513 A17 1.68339 0.00000 0.00000 -0.00031 -0.00031 1.68308 A18 1.77769 0.00002 0.00000 -0.00012 -0.00012 1.77757 A19 1.98643 0.00000 0.00000 0.00014 0.00014 1.98657 A20 2.07700 -0.00001 0.00000 0.00004 0.00003 2.07703 A21 2.07472 0.00000 0.00000 0.00018 0.00018 2.07489 A22 1.75527 0.00001 0.00000 0.00003 0.00003 1.75530 A23 1.68262 0.00000 0.00000 0.00050 0.00050 1.68312 A24 1.77795 -0.00002 0.00000 -0.00020 -0.00020 1.77775 A25 1.52006 0.00001 0.00000 -0.00025 -0.00025 1.51981 A26 2.22257 -0.00002 0.00000 -0.00016 -0.00016 2.22241 A27 1.98626 0.00001 0.00000 0.00021 0.00021 1.98647 A28 2.07721 -0.00002 0.00000 -0.00007 -0.00007 2.07715 A29 2.07496 0.00001 0.00000 -0.00031 -0.00031 2.07465 A30 2.10336 -0.00001 0.00000 -0.00014 -0.00014 2.10322 A31 2.06256 0.00001 0.00000 0.00015 0.00015 2.06271 A32 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 D1 3.10291 0.00000 0.00000 -0.00009 -0.00009 3.10282 D2 0.31585 0.00000 0.00000 -0.00017 -0.00017 0.31568 D3 -0.62514 0.00000 0.00000 0.00017 0.00017 -0.62497 D4 2.87099 -0.00001 0.00000 0.00009 0.00009 2.87108 D5 1.19492 0.00000 0.00000 -0.00003 -0.00003 1.19489 D6 -1.59214 0.00000 0.00000 -0.00011 -0.00011 -1.59225 D7 1.03359 0.00002 0.00000 0.00011 0.00011 1.03371 D8 -0.98664 0.00001 0.00000 0.00009 0.00009 -0.98656 D9 -3.10460 0.00001 0.00000 0.00003 0.00003 -3.10457 D10 -0.98636 0.00000 0.00000 -0.00018 -0.00018 -0.98654 D11 -3.00660 -0.00001 0.00000 -0.00021 -0.00021 -3.00680 D12 1.15863 -0.00002 0.00000 -0.00026 -0.00026 1.15837 D13 -3.10427 -0.00001 0.00000 -0.00017 -0.00017 -3.10443 D14 1.15868 -0.00001 0.00000 -0.00019 -0.00019 1.15849 D15 -0.95927 -0.00002 0.00000 -0.00025 -0.00025 -0.95952 D16 -2.16180 0.00001 0.00000 -0.00002 -0.00002 -2.16182 D17 1.53731 0.00001 0.00000 0.00025 0.00025 1.53757 D18 -3.10186 0.00000 0.00000 -0.00062 -0.00062 -3.10248 D19 -0.31476 0.00000 0.00000 -0.00058 -0.00058 -0.31534 D20 0.62551 -0.00001 0.00000 -0.00048 -0.00048 0.62503 D21 -2.87057 -0.00001 0.00000 -0.00044 -0.00044 -2.87101 D22 -1.19448 -0.00001 0.00000 -0.00028 -0.00028 -1.19476 D23 1.59262 -0.00001 0.00000 -0.00024 -0.00024 1.59238 D24 0.98600 0.00000 0.00000 0.00066 0.00066 0.98666 D25 3.00586 0.00002 0.00000 0.00101 0.00101 3.00687 D26 -1.15929 0.00002 0.00000 0.00079 0.00079 -1.15850 D27 3.10432 -0.00001 0.00000 0.00020 0.00020 3.10452 D28 -1.15901 0.00001 0.00000 0.00055 0.00055 -1.15846 D29 0.95903 0.00001 0.00000 0.00033 0.00033 0.95936 D30 -2.15149 0.00003 0.00000 0.00082 0.00082 -2.15067 D31 1.19438 0.00003 0.00000 0.00035 0.00035 1.19472 D32 -1.59246 0.00002 0.00000 0.00017 0.00017 -1.59230 D33 3.10226 0.00002 0.00000 0.00004 0.00004 3.10230 D34 0.31542 0.00001 0.00000 -0.00014 -0.00014 0.31527 D35 -0.62583 0.00001 0.00000 0.00073 0.00073 -0.62511 D36 2.87051 0.00000 0.00000 0.00055 0.00055 2.87105 D37 -1.19435 0.00001 0.00000 -0.00039 -0.00039 -1.19473 D38 1.59245 0.00002 0.00000 -0.00018 -0.00018 1.59227 D39 -1.17376 -0.00001 0.00000 -0.00085 -0.00085 -1.17461 D40 1.61304 0.00000 0.00000 -0.00065 -0.00065 1.61239 D41 -3.10241 0.00001 0.00000 -0.00026 -0.00026 -3.10267 D42 -0.31561 0.00002 0.00000 -0.00006 -0.00006 -0.31567 D43 0.62519 0.00000 0.00000 -0.00002 -0.00002 0.62517 D44 -2.87119 0.00001 0.00000 0.00018 0.00018 -2.87101 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001504 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-6.432836D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0201 -DE/DX = -0.0001 ! ! 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(4,12) 2.0207 -DE/DX = 0.0 ! ! R9 R(5,12) 2.4573 -DE/DX = 0.0 ! ! R10 R(5,14) 2.5449 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,15) 1.3894 -DE/DX = 0.0 ! ! R15 R(12,13) 1.076 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R17 R(12,15) 1.3892 -DE/DX = -0.0001 ! ! R18 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.803 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0189 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5659 -DE/DX = 0.0 ! ! A4 A(3,1,7) 118.8708 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4372 -DE/DX = 0.0 ! ! A6 A(7,1,9) 101.8675 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.823 -DE/DX = 0.0 ! ! A8 A(5,4,7) 118.9881 -DE/DX = 0.0 ! ! A9 A(6,4,7) 118.8993 -DE/DX = 0.0 ! ! A10 A(6,4,12) 96.4406 -DE/DX = 0.0 ! ! A11 A(7,4,12) 101.8387 -DE/DX = 0.0 ! ! A12 A(4,5,14) 69.5616 -DE/DX = 0.0 ! ! A13 A(1,7,4) 120.5148 -DE/DX = 0.0 ! ! A14 A(1,7,8) 118.1907 -DE/DX = 0.0 ! ! A15 A(4,7,8) 118.1781 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5733 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4511 -DE/DX = 0.0 ! ! A18 A(1,9,15) 101.8542 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8138 -DE/DX = 0.0 ! ! A20 A(10,9,15) 119.0031 -DE/DX = 0.0 ! ! A21 A(11,9,15) 118.8726 -DE/DX = 0.0 ! ! A22 A(4,12,13) 100.5697 -DE/DX = 0.0 ! ! A23 A(4,12,14) 96.4072 -DE/DX = 0.0 ! ! A24 A(4,12,15) 101.8688 -DE/DX = 0.0 ! ! A25 A(5,12,13) 87.093 -DE/DX = 0.0 ! ! A26 A(5,12,15) 127.3437 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.8046 -DE/DX = 0.0 ! ! A28 A(13,12,15) 119.0156 -DE/DX = 0.0 ! ! A29 A(14,12,15) 118.8863 -DE/DX = 0.0 ! ! A30 A(9,15,12) 120.5136 -DE/DX = 0.0 ! ! A31 A(9,15,16) 118.1763 -DE/DX = 0.0 ! ! A32 A(12,15,16) 118.1891 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 177.7837 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 18.0971 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -35.8179 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 164.4955 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 68.4637 -DE/DX = 0.0 ! ! D6 D(9,1,7,8) -91.2229 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2206 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5306 -DE/DX = 0.0 ! ! D9 D(2,1,9,15) -177.8805 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5142 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2653 -DE/DX = 0.0 ! ! D12 D(3,1,9,15) 66.3848 -DE/DX = 0.0 ! ! D13 D(7,1,9,10) -177.8613 -DE/DX = 0.0 ! ! D14 D(7,1,9,11) 66.3875 -DE/DX = 0.0 ! ! D15 D(7,1,9,15) -54.9624 -DE/DX = 0.0 ! ! D16 D(6,4,5,14) -123.8618 -DE/DX = 0.0 ! ! D17 D(7,4,5,14) 88.0816 -DE/DX = 0.0 ! ! D18 D(5,4,7,1) -177.7236 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) -18.0345 -DE/DX = 0.0 ! ! D20 D(6,4,7,1) 35.8391 -DE/DX = 0.0 ! ! D21 D(6,4,7,8) -164.4718 -DE/DX = 0.0 ! ! D22 D(12,4,7,1) -68.4387 -DE/DX = 0.0 ! ! D23 D(12,4,7,8) 91.2504 -DE/DX = 0.0 ! ! D24 D(6,4,12,13) 56.4938 -DE/DX = 0.0 ! ! D25 D(6,4,12,14) 172.2231 -DE/DX = 0.0 ! ! D26 D(6,4,12,15) -66.4226 -DE/DX = 0.0 ! ! D27 D(7,4,12,13) 177.8646 -DE/DX = 0.0 ! ! D28 D(7,4,12,14) -66.4061 -DE/DX = 0.0 ! ! D29 D(7,4,12,15) 54.9482 -DE/DX = 0.0 ! ! D30 D(4,5,12,14) -123.2711 -DE/DX = 0.0 ! ! D31 D(1,9,15,12) 68.4329 -DE/DX = 0.0 ! ! D32 D(1,9,15,16) -91.2415 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) 177.7465 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 18.0721 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) -35.8577 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 164.468 -DE/DX = 0.0 ! ! D37 D(4,12,15,9) -68.431 -DE/DX = 0.0 ! ! D38 D(4,12,15,16) 91.2408 -DE/DX = 0.0 ! ! D39 D(5,12,15,9) -67.2517 -DE/DX = 0.0 ! ! D40 D(5,12,15,16) 92.4201 -DE/DX = 0.0 ! ! D41 D(13,12,15,9) -177.7551 -DE/DX = 0.0 ! ! D42 D(13,12,15,16) -18.0833 -DE/DX = 0.0 ! ! D43 D(14,12,15,9) 35.821 -DE/DX = 0.0 ! ! D44 D(14,12,15,16) -164.5072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781173 -0.269357 -2.236986 2 1 0 2.713505 -0.785361 -2.386205 3 1 0 1.840930 0.790448 -2.402102 4 6 0 -0.630104 -0.307448 -2.303050 5 1 0 -1.535830 -0.853249 -2.501859 6 1 0 -0.714715 0.749986 -2.472285 7 6 0 0.592619 -0.927538 -2.527374 8 1 0 0.611540 -2.000457 -2.604595 9 6 0 1.725206 -0.181461 -0.219552 10 1 0 2.631172 0.363838 -0.020477 11 1 0 1.809364 -1.238944 -0.050287 12 6 0 -0.686144 -0.219234 -0.285060 13 1 0 -1.618371 0.296994 -0.135876 14 1 0 -0.746225 -1.279092 -0.120356 15 6 0 0.502442 0.438726 0.005292 16 1 0 0.483627 1.511638 0.082657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074253 1.801336 0.000000 4 C 2.412482 3.378614 2.705771 0.000000 5 H 3.378402 4.251451 3.756888 1.075995 0.000000 6 H 2.706267 3.757312 2.556929 1.074229 1.801519 7 C 1.389313 2.130329 2.127311 1.389203 2.129898 8 H 2.121294 2.437706 3.056396 2.121058 2.436768 9 C 2.020123 2.456789 2.391970 3.147113 4.036655 10 H 2.456897 2.631369 2.545312 4.036915 5.000246 11 H 2.392184 2.545530 3.106519 3.448714 4.165248 12 C 3.146455 4.036450 3.447815 2.020695 2.457263 13 H 4.036374 5.000063 4.164858 2.457370 2.632062 14 H 3.447815 4.165042 4.022776 2.392013 2.544872 15 C 2.676629 3.479432 2.776833 2.677289 3.479879 16 H 3.199423 4.042751 2.921714 3.200167 4.043590 6 7 8 9 10 6 H 0.000000 7 C 2.127498 0.000000 8 H 3.056370 1.075860 0.000000 9 C 3.449002 2.676832 3.199598 0.000000 10 H 4.165985 3.479638 4.043077 1.075991 0.000000 11 H 4.024039 2.777301 2.922187 1.074245 1.801434 12 C 2.392521 2.676734 3.199529 2.412535 3.378544 13 H 2.545703 3.479543 4.042940 3.378673 4.251635 14 H 3.106399 2.776658 2.921530 2.706031 3.757127 15 C 2.777902 2.879098 3.573937 1.389366 2.130202 16 H 2.922988 3.574034 4.424081 2.121187 2.437217 11 12 13 14 15 11 H 0.000000 12 C 2.706009 0.000000 13 H 3.757100 1.076009 0.000000 14 H 2.556865 1.074260 1.801368 0.000000 15 C 2.127371 1.389227 2.130227 2.127405 0.000000 16 H 3.056297 2.121202 2.437522 3.056456 1.075863 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 -0.972748 1.209404 0.256745 2 1 0 -1.293388 2.130194 -0.198342 3 1 0 -0.818279 1.280782 1.317436 4 6 0 -0.981389 -1.203063 0.256726 5 1 0 -1.308106 -2.121231 -0.199330 6 1 0 -0.827620 -1.276130 1.317378 7 6 0 -1.412466 0.004671 -0.277536 8 1 0 -1.804341 0.005939 -1.279488 9 6 0 0.981015 1.203105 -0.256740 10 1 0 1.307831 2.121511 0.198757 11 1 0 0.827273 1.275718 -1.317444 12 6 0 0.973002 -1.209417 -0.256619 13 1 0 1.293672 -2.130101 0.198692 14 1 0 0.818132 -1.281130 -1.317236 15 6 0 1.412618 -0.004656 0.277460 16 1 0 1.804626 -0.005815 1.279363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903281 4.0337243 2.4714293 ********************************************************************** 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 -- -11.17063 -11.17000 -11.16992 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03224 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76462 -0.74763 -0.65468 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52886 -0.50791 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47896 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20677 0.28000 0.28797 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33098 0.34114 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38820 0.41869 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57360 0.87998 0.88836 0.89374 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12134 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28952 1.29577 1.31541 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40628 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48834 1.61271 1.62731 1.67675 Alpha virt. eigenvalues -- 1.77723 1.95842 2.00051 2.28254 2.30793 Alpha virt. eigenvalues -- 2.75381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373156 0.387629 0.397066 -0.112803 0.003387 0.000555 2 H 0.387629 0.471768 -0.024090 0.003383 -0.000062 -0.000042 3 H 0.397066 -0.024090 0.474444 0.000557 -0.000042 0.001852 4 C -0.112803 0.003383 0.000557 5.373058 0.387642 0.397079 5 H 0.003387 -0.000062 -0.000042 0.387642 0.471814 -0.024079 6 H 0.000555 -0.000042 0.001852 0.397079 -0.024079 0.474300 7 C 0.438288 -0.044448 -0.049728 0.438608 -0.044533 -0.049683 8 H -0.042377 -0.002377 0.002275 -0.042405 -0.002383 0.002273 9 C 0.093552 -0.010576 -0.021025 -0.018439 0.000187 0.000459 10 H -0.010568 -0.000291 -0.000563 0.000187 0.000000 -0.000011 11 H -0.021015 -0.000564 0.000960 0.000460 -0.000011 -0.000005 12 C -0.018462 0.000187 0.000462 0.093114 -0.010533 -0.020974 13 H 0.000187 0.000000 -0.000011 -0.010530 -0.000291 -0.000564 14 H 0.000461 -0.000011 -0.000005 -0.021013 -0.000563 0.000958 15 C -0.055844 0.001085 -0.006386 -0.055723 0.001083 -0.006378 16 H 0.000219 -0.000016 0.000398 0.000216 -0.000016 0.000397 7 8 9 10 11 12 1 C 0.438288 -0.042377 0.093552 -0.010568 -0.021015 -0.018462 2 H -0.044448 -0.002377 -0.010576 -0.000291 -0.000564 0.000187 3 H -0.049728 0.002275 -0.021025 -0.000563 0.000960 0.000462 4 C 0.438608 -0.042405 -0.018439 0.000187 0.000460 0.093114 5 H -0.044533 -0.002383 0.000187 0.000000 -0.000011 -0.010533 6 H -0.049683 0.002273 0.000459 -0.000011 -0.000005 -0.020974 7 C 5.303692 0.407697 -0.055810 0.001085 -0.006383 -0.055809 8 H 0.407697 0.468749 0.000216 -0.000016 0.000398 0.000219 9 C -0.055810 0.000216 5.373154 0.387631 0.397055 -0.112786 10 H 0.001085 -0.000016 0.387631 0.471786 -0.024081 0.003385 11 H -0.006383 0.000398 0.397055 -0.024081 0.474414 0.000557 12 C -0.055809 0.000219 -0.112786 0.003385 0.000557 5.373044 13 H 0.001084 -0.000016 0.003383 -0.000062 -0.000042 0.387636 14 H -0.006395 0.000397 0.000556 -0.000042 0.001853 0.397079 15 C -0.052660 0.000010 0.438282 -0.044477 -0.049714 0.438641 16 H 0.000009 0.000004 -0.042404 -0.002380 0.002275 -0.042387 13 14 15 16 1 C 0.000187 0.000461 -0.055844 0.000219 2 H 0.000000 -0.000011 0.001085 -0.000016 3 H -0.000011 -0.000005 -0.006386 0.000398 4 C -0.010530 -0.021013 -0.055723 0.000216 5 H -0.000291 -0.000563 0.001083 -0.000016 6 H -0.000564 0.000958 -0.006378 0.000397 7 C 0.001084 -0.006395 -0.052660 0.000009 8 H -0.000016 0.000397 0.000010 0.000004 9 C 0.003383 0.000556 0.438282 -0.042404 10 H -0.000062 -0.000042 -0.044477 -0.002380 11 H -0.000042 0.001853 -0.049714 0.002275 12 C 0.387636 0.397079 0.438641 -0.042387 13 H 0.471774 -0.024099 -0.044470 -0.002380 14 H -0.024099 0.474425 -0.049713 0.002274 15 C -0.044470 -0.049713 5.303613 0.407690 16 H -0.002380 0.002274 0.407690 0.468784 Mulliken charges: 1 1 C -0.433432 2 H 0.218426 3 H 0.223836 4 C -0.433391 5 H 0.218402 6 H 0.223863 7 C -0.225014 8 H 0.207336 9 C -0.433436 10 H 0.218418 11 H 0.223843 12 C -0.433371 13 H 0.218402 14 H 0.223838 15 C -0.225039 16 H 0.207317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 4 C 0.008873 7 C -0.017678 9 C 0.008826 12 C 0.008870 15 C -0.017722 Electronic spatial extent (au): = 569.9177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0000 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6406 ZZ= -36.8776 XY= 0.0309 XZ= 2.0259 YZ= -0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3238 ZZ= 2.0868 XY= 0.0309 XZ= 2.0259 YZ= -0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0003 ZZZ= 0.0005 XYY= 0.0003 XXY= 0.0017 XXZ= 0.0013 XZZ= -0.0021 YZZ= -0.0025 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6580 YYYY= -308.2638 ZZZZ= -86.4863 XXXY= 0.2095 XXXZ= 13.2408 YYYX= 0.0572 YYYZ= -0.0364 ZZZX= 2.6533 ZZZY= -0.0117 XXYY= -111.4955 XXZZ= -73.4645 YYZZ= -68.8240 XXYZ= -0.0164 YYXZ= 4.0254 ZZXY= 0.0133 N-N= 2.317550872416D+02 E-N=-1.001850648303D+03 KE= 2.312264570545D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FTS|RHF|3-21G|C6H10|AAC211|21-Oct-2013| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,1.7811731993,-0.2693565718,-2.2369855148|H,2.713505 1819,-0.7853605799,-2.3862049686|H,1.840930462,0.7904482748,-2.4021015 229|C,-0.6301035565,-0.30744816,-2.3030499199|H,-1.5358299833,-0.85324 91819,-2.501859002|H,-0.7147149251,0.749986419,-2.4722845812|C,0.59261 90568,-0.9275384402,-2.5273741305|H,0.6115403368,-2.0004571023,-2.6045 951388|C,1.7252061624,-0.1814611608,-0.2195521335|H,2.6311716816,0.363 8382049,-0.0204770984|H,1.8093638554,-1.2389435555,-0.0502868246|C,-0. 6861438643,-0.2192341725,-0.285059584|H,-1.6183714428,0.2969942661,-0. 1358759918|H,-0.7462252939,-1.2790915465,-0.1203564247|C,0.5024421638, 0.4387255962,0.0052921811|H,0.4836271559,1.5116379505,0.0826566845||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=6.137e-009|RMSF= 3.301e-005|Dipole=-0.0000113,-0.0000675,-0.0002007|Quadrupole=2.465703 6,1.9149684,-4.380672,0.0185104,0.1924992,-0.3334971|PG=C01 [X(C6H10)] ||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 17:28:03 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7811731993,-0.2693565718,-2.2369855148 H,0,2.7135051819,-0.7853605799,-2.3862049686 H,0,1.840930462,0.7904482748,-2.4021015229 C,0,-0.6301035565,-0.30744816,-2.3030499199 H,0,-1.5358299833,-0.8532491819,-2.501859002 H,0,-0.7147149251,0.749986419,-2.4722845812 C,0,0.5926190568,-0.9275384402,-2.5273741305 H,0,0.6115403368,-2.0004571023,-2.6045951388 C,0,1.7252061624,-0.1814611608,-0.2195521335 H,0,2.6311716816,0.3638382049,-0.0204770984 H,0,1.8093638554,-1.2389435555,-0.0502868246 C,0,-0.6861438643,-0.2192341725,-0.285059584 H,0,-1.6183714428,0.2969942661,-0.1358759918 H,0,-0.7462252939,-1.2790915465,-0.1203564247 C,0,0.5024421638,0.4387255962,0.0052921811 H,0,0.4836271559,1.5116379505,0.0826566845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0201 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(4,12) 2.0207 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.4573 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.5449 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,15) 1.3894 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.803 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0189 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5659 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 118.8708 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4372 calculate D2E/DX2 analytically ! ! A6 A(7,1,9) 101.8675 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.823 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 118.9881 calculate D2E/DX2 analytically ! ! A9 A(6,4,7) 118.8993 calculate D2E/DX2 analytically ! ! A10 A(6,4,12) 96.4406 calculate D2E/DX2 analytically ! ! A11 A(7,4,12) 101.8387 calculate D2E/DX2 analytically ! ! A12 A(4,5,14) 69.5616 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 120.5148 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 118.1907 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 118.1781 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5733 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4511 calculate D2E/DX2 analytically ! ! A18 A(1,9,15) 101.8542 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8138 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 119.0031 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 118.8726 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 100.5697 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 96.4072 calculate D2E/DX2 analytically ! ! A24 A(4,12,15) 101.8688 calculate D2E/DX2 analytically ! ! A25 A(5,12,13) 87.093 calculate D2E/DX2 analytically ! ! A26 A(5,12,15) 127.3437 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.8046 calculate D2E/DX2 analytically ! ! A28 A(13,12,15) 119.0156 calculate D2E/DX2 analytically ! ! A29 A(14,12,15) 118.8863 calculate D2E/DX2 analytically ! ! A30 A(9,15,12) 120.5136 calculate D2E/DX2 analytically ! ! A31 A(9,15,16) 118.1763 calculate D2E/DX2 analytically ! ! A32 A(12,15,16) 118.1891 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 177.7837 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) 18.0971 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -35.8179 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 164.4955 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,4) 68.4637 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,8) -91.2229 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2206 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.5306 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,15) -177.8805 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.5142 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2653 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,15) 66.3848 calculate D2E/DX2 analytically ! ! D13 D(7,1,9,10) -177.8613 calculate D2E/DX2 analytically ! ! D14 D(7,1,9,11) 66.3875 calculate D2E/DX2 analytically ! ! D15 D(7,1,9,15) -54.9624 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,14) -123.8618 calculate D2E/DX2 analytically ! ! D17 D(7,4,5,14) 88.0816 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,1) -177.7236 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,8) -18.0345 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,1) 35.8391 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,8) -164.4718 calculate D2E/DX2 analytically ! ! D22 D(12,4,7,1) -68.4387 calculate D2E/DX2 analytically ! ! D23 D(12,4,7,8) 91.2504 calculate D2E/DX2 analytically ! ! D24 D(6,4,12,13) 56.4938 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,14) 172.2231 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,15) -66.4226 calculate D2E/DX2 analytically ! ! D27 D(7,4,12,13) 177.8646 calculate D2E/DX2 analytically ! ! D28 D(7,4,12,14) -66.4061 calculate D2E/DX2 analytically ! ! D29 D(7,4,12,15) 54.9482 calculate D2E/DX2 analytically ! ! D30 D(4,5,12,14) -123.2711 calculate D2E/DX2 analytically ! ! D31 D(1,9,15,12) 68.4329 calculate D2E/DX2 analytically ! ! D32 D(1,9,15,16) -91.2415 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) 177.7465 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 18.0721 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) -35.8577 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 164.468 calculate D2E/DX2 analytically ! ! D37 D(4,12,15,9) -68.431 calculate D2E/DX2 analytically ! ! D38 D(4,12,15,16) 91.2408 calculate D2E/DX2 analytically ! ! D39 D(5,12,15,9) -67.2517 calculate D2E/DX2 analytically ! ! D40 D(5,12,15,16) 92.4201 calculate D2E/DX2 analytically ! ! D41 D(13,12,15,9) -177.7551 calculate D2E/DX2 analytically ! ! D42 D(13,12,15,16) -18.0833 calculate D2E/DX2 analytically ! ! D43 D(14,12,15,9) 35.821 calculate D2E/DX2 analytically ! ! D44 D(14,12,15,16) -164.5072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781173 -0.269357 -2.236986 2 1 0 2.713505 -0.785361 -2.386205 3 1 0 1.840930 0.790448 -2.402102 4 6 0 -0.630104 -0.307448 -2.303050 5 1 0 -1.535830 -0.853249 -2.501859 6 1 0 -0.714715 0.749986 -2.472285 7 6 0 0.592619 -0.927538 -2.527374 8 1 0 0.611540 -2.000457 -2.604595 9 6 0 1.725206 -0.181461 -0.219552 10 1 0 2.631172 0.363838 -0.020477 11 1 0 1.809364 -1.238944 -0.050287 12 6 0 -0.686144 -0.219234 -0.285060 13 1 0 -1.618371 0.296994 -0.135876 14 1 0 -0.746225 -1.279092 -0.120356 15 6 0 0.502442 0.438726 0.005292 16 1 0 0.483627 1.511638 0.082657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074253 1.801336 0.000000 4 C 2.412482 3.378614 2.705771 0.000000 5 H 3.378402 4.251451 3.756888 1.075995 0.000000 6 H 2.706267 3.757312 2.556929 1.074229 1.801519 7 C 1.389313 2.130329 2.127311 1.389203 2.129898 8 H 2.121294 2.437706 3.056396 2.121058 2.436768 9 C 2.020123 2.456789 2.391970 3.147113 4.036655 10 H 2.456897 2.631369 2.545312 4.036915 5.000246 11 H 2.392184 2.545530 3.106519 3.448714 4.165248 12 C 3.146455 4.036450 3.447815 2.020695 2.457263 13 H 4.036374 5.000063 4.164858 2.457370 2.632062 14 H 3.447815 4.165042 4.022776 2.392013 2.544872 15 C 2.676629 3.479432 2.776833 2.677289 3.479879 16 H 3.199423 4.042751 2.921714 3.200167 4.043590 6 7 8 9 10 6 H 0.000000 7 C 2.127498 0.000000 8 H 3.056370 1.075860 0.000000 9 C 3.449002 2.676832 3.199598 0.000000 10 H 4.165985 3.479638 4.043077 1.075991 0.000000 11 H 4.024039 2.777301 2.922187 1.074245 1.801434 12 C 2.392521 2.676734 3.199529 2.412535 3.378544 13 H 2.545703 3.479543 4.042940 3.378673 4.251635 14 H 3.106399 2.776658 2.921530 2.706031 3.757127 15 C 2.777902 2.879098 3.573937 1.389366 2.130202 16 H 2.922988 3.574034 4.424081 2.121187 2.437217 11 12 13 14 15 11 H 0.000000 12 C 2.706009 0.000000 13 H 3.757100 1.076009 0.000000 14 H 2.556865 1.074260 1.801368 0.000000 15 C 2.127371 1.389227 2.130227 2.127405 0.000000 16 H 3.056297 2.121202 2.437522 3.056456 1.075863 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 -0.972748 1.209404 0.256745 2 1 0 -1.293388 2.130194 -0.198342 3 1 0 -0.818279 1.280782 1.317436 4 6 0 -0.981389 -1.203063 0.256726 5 1 0 -1.308106 -2.121231 -0.199330 6 1 0 -0.827620 -1.276130 1.317378 7 6 0 -1.412466 0.004671 -0.277536 8 1 0 -1.804341 0.005939 -1.279488 9 6 0 0.981015 1.203105 -0.256740 10 1 0 1.307831 2.121511 0.198757 11 1 0 0.827273 1.275718 -1.317444 12 6 0 0.973002 -1.209417 -0.256619 13 1 0 1.293672 -2.130101 0.198692 14 1 0 0.818132 -1.281130 -1.317236 15 6 0 1.412618 -0.004656 0.277460 16 1 0 1.804626 -0.005815 1.279363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903281 4.0337243 2.4714293 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 231.7550872416 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq_alix.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) = -231.619322392 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-08 6.76D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.59D-09 1.34D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.81D-10 3.47D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.64D-12 5.44D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.49D-14 8.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 31 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 9.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-05 8.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.92D-07. 31 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 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03224 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76462 -0.74763 -0.65468 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52886 -0.50791 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47896 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20677 0.28000 0.28797 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33098 0.34114 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38820 0.41869 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57360 0.87998 0.88836 0.89374 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12134 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28952 1.29577 1.31541 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40628 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48834 1.61271 1.62731 1.67675 Alpha virt. eigenvalues -- 1.77723 1.95842 2.00051 2.28254 2.30793 Alpha virt. eigenvalues -- 2.75381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373156 0.387629 0.397066 -0.112803 0.003387 0.000555 2 H 0.387629 0.471768 -0.024090 0.003383 -0.000062 -0.000042 3 H 0.397066 -0.024090 0.474444 0.000557 -0.000042 0.001852 4 C -0.112803 0.003383 0.000557 5.373058 0.387642 0.397079 5 H 0.003387 -0.000062 -0.000042 0.387642 0.471814 -0.024079 6 H 0.000555 -0.000042 0.001852 0.397079 -0.024079 0.474300 7 C 0.438288 -0.044448 -0.049728 0.438608 -0.044533 -0.049683 8 H -0.042377 -0.002377 0.002275 -0.042405 -0.002383 0.002273 9 C 0.093552 -0.010576 -0.021025 -0.018439 0.000187 0.000459 10 H -0.010568 -0.000291 -0.000563 0.000187 0.000000 -0.000011 11 H -0.021015 -0.000564 0.000960 0.000460 -0.000011 -0.000005 12 C -0.018462 0.000187 0.000462 0.093114 -0.010533 -0.020974 13 H 0.000187 0.000000 -0.000011 -0.010530 -0.000291 -0.000564 14 H 0.000461 -0.000011 -0.000005 -0.021013 -0.000563 0.000958 15 C -0.055844 0.001085 -0.006386 -0.055723 0.001083 -0.006378 16 H 0.000219 -0.000016 0.000398 0.000216 -0.000016 0.000397 7 8 9 10 11 12 1 C 0.438288 -0.042377 0.093552 -0.010568 -0.021015 -0.018462 2 H -0.044448 -0.002377 -0.010576 -0.000291 -0.000564 0.000187 3 H -0.049728 0.002275 -0.021025 -0.000563 0.000960 0.000462 4 C 0.438608 -0.042405 -0.018439 0.000187 0.000460 0.093114 5 H -0.044533 -0.002383 0.000187 0.000000 -0.000011 -0.010533 6 H -0.049683 0.002273 0.000459 -0.000011 -0.000005 -0.020974 7 C 5.303692 0.407697 -0.055810 0.001085 -0.006383 -0.055809 8 H 0.407697 0.468749 0.000216 -0.000016 0.000398 0.000219 9 C -0.055810 0.000216 5.373154 0.387631 0.397055 -0.112786 10 H 0.001085 -0.000016 0.387631 0.471786 -0.024081 0.003385 11 H -0.006383 0.000398 0.397055 -0.024081 0.474414 0.000557 12 C -0.055809 0.000219 -0.112786 0.003385 0.000557 5.373044 13 H 0.001084 -0.000016 0.003383 -0.000062 -0.000042 0.387636 14 H -0.006395 0.000397 0.000556 -0.000042 0.001853 0.397079 15 C -0.052660 0.000010 0.438282 -0.044477 -0.049714 0.438641 16 H 0.000009 0.000004 -0.042404 -0.002380 0.002275 -0.042387 13 14 15 16 1 C 0.000187 0.000461 -0.055844 0.000219 2 H 0.000000 -0.000011 0.001085 -0.000016 3 H -0.000011 -0.000005 -0.006386 0.000398 4 C -0.010530 -0.021013 -0.055723 0.000216 5 H -0.000291 -0.000563 0.001083 -0.000016 6 H -0.000564 0.000958 -0.006378 0.000397 7 C 0.001084 -0.006395 -0.052660 0.000009 8 H -0.000016 0.000397 0.000010 0.000004 9 C 0.003383 0.000556 0.438282 -0.042404 10 H -0.000062 -0.000042 -0.044477 -0.002380 11 H -0.000042 0.001853 -0.049714 0.002275 12 C 0.387636 0.397079 0.438641 -0.042387 13 H 0.471774 -0.024099 -0.044470 -0.002380 14 H -0.024099 0.474425 -0.049713 0.002274 15 C -0.044470 -0.049713 5.303613 0.407690 16 H -0.002380 0.002274 0.407690 0.468784 Mulliken charges: 1 1 C -0.433432 2 H 0.218426 3 H 0.223836 4 C -0.433391 5 H 0.218402 6 H 0.223863 7 C -0.225014 8 H 0.207336 9 C -0.433436 10 H 0.218418 11 H 0.223843 12 C -0.433371 13 H 0.218402 14 H 0.223838 15 C -0.225039 16 H 0.207317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 4 C 0.008873 7 C -0.017678 9 C 0.008826 12 C 0.008870 15 C -0.017722 APT charges: 1 1 C 0.084166 2 H 0.017993 3 H -0.009754 4 C 0.084242 5 H 0.018005 6 H -0.009663 7 C -0.212434 8 H 0.027429 9 C 0.084367 10 H 0.017953 11 H -0.009756 12 C 0.084193 13 H 0.018050 14 H -0.009728 15 C -0.212483 16 H 0.027422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092405 4 C 0.092584 7 C -0.185006 9 C 0.092563 12 C 0.092515 15 C -0.185062 Electronic spatial extent (au): = 569.9177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0000 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6406 ZZ= -36.8776 XY= 0.0309 XZ= 2.0259 YZ= -0.0063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3238 ZZ= 2.0868 XY= 0.0309 XZ= 2.0259 YZ= -0.0063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0003 ZZZ= 0.0005 XYY= 0.0003 XXY= 0.0017 XXZ= 0.0013 XZZ= -0.0021 YZZ= -0.0025 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6580 YYYY= -308.2638 ZZZZ= -86.4863 XXXY= 0.2095 XXXZ= 13.2408 YYYX= 0.0572 YYYZ= -0.0364 ZZZX= 2.6533 ZZZY= -0.0117 XXYY= -111.4955 XXZZ= -73.4645 YYZZ= -68.8240 XXYZ= -0.0164 YYXZ= 4.0254 ZZXY= 0.0133 N-N= 2.317550872416D+02 E-N=-1.001850648114D+03 KE= 2.312264569912D+02 Exact polarizability: 64.165 0.031 70.945 5.804 -0.020 49.761 Approx polarizability: 63.873 0.027 69.194 7.398 -0.026 45.873 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 --- -817.9217 -2.6549 -0.0006 0.0004 0.0005 3.7756 Low frequencies --- 4.5940 209.5310 395.9867 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0464894 2.5549819 0.4528726 Diagonal vibrational hyperpolarizability: -0.0166045 0.0732233 -0.0030404 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 -- -817.9217 209.5310 395.9867 Red. masses -- 9.8827 2.2189 6.7661 Frc consts -- 3.8954 0.0574 0.6251 IR Inten -- 5.8595 1.5731 0.0000 Raman Activ -- 0.0006 0.0000 16.8962 Depolar (P) -- 0.2801 0.6693 0.3839 Depolar (U) -- 0.4377 0.8019 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.06 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 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 0.04 -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 -0.03 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 11 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 12 6 0.43 0.06 -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 -0.24 0.01 0.02 14 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.15 -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 -- 419.2147 421.9447 496.9597 Red. masses -- 4.3765 1.9981 1.8038 Frc consts -- 0.4532 0.2096 0.2625 IR Inten -- 0.0003 6.3595 0.0000 Raman Activ -- 17.2178 0.0005 3.8835 Depolar (P) -- 0.7500 0.7431 0.5423 Depolar (U) -- 0.8571 0.8526 0.7033 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 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.03 -0.28 3 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 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 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.03 -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 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.03 0.36 0.08 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 -- 528.0350 574.7811 876.1984 Red. masses -- 1.5774 2.6373 1.6025 Frc consts -- 0.2591 0.5133 0.7248 IR Inten -- 1.2928 0.0000 171.2472 Raman Activ -- 0.0000 36.2142 0.0297 Depolar (P) -- 0.7109 0.7495 0.7201 Depolar (U) -- 0.8310 0.8568 0.8373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.34 0.03 -0.10 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.13 0.03 0.03 4 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 5 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.34 -0.03 -0.11 6 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 7 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.14 0.00 0.01 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.30 0.00 -0.17 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 10 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.38 -0.03 -0.12 11 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.15 -0.03 0.03 12 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 13 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.38 0.03 -0.12 14 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.15 0.04 0.03 15 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 16 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.35 0.00 -0.19 10 11 12 A A A Frequencies -- 876.6397 905.3583 909.6520 Red. masses -- 1.3919 1.1816 1.1448 Frc consts -- 0.6302 0.5707 0.5581 IR Inten -- 0.5214 30.1790 0.0027 Raman Activ -- 9.7293 0.0001 0.7385 Depolar (P) -- 0.7222 0.5602 0.7500 Depolar (U) -- 0.8387 0.7181 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 2 1 -0.32 0.02 0.16 0.42 0.02 -0.16 -0.21 0.11 0.26 3 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 4 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 5 1 -0.33 -0.02 0.16 -0.42 0.02 0.16 0.21 0.11 -0.26 6 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 7 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 8 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 9 6 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.29 0.02 -0.15 -0.42 0.02 0.17 -0.20 -0.11 0.25 11 1 -0.13 -0.06 0.03 -0.18 0.03 0.05 0.29 0.19 -0.07 12 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 13 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 0.20 -0.11 -0.25 14 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 15 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 16 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 1019.1327 1087.1581 1097.1519 Red. masses -- 1.2974 1.9477 1.2738 Frc consts -- 0.7939 1.3563 0.9034 IR Inten -- 3.4872 0.0004 38.3990 Raman Activ -- 0.0001 36.4273 0.0003 Depolar (P) -- 0.2254 0.1279 0.1269 Depolar (U) -- 0.3679 0.2269 0.2252 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 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 3 1 -0.23 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 4 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 5 1 -0.02 -0.15 0.22 -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 0.25 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 -0.18 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 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 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 -0.11 0.14 0.20 14 1 -0.23 0.29 0.10 0.02 0.09 -0.01 0.24 -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 -- 1107.4517 1135.3169 1137.3131 Red. masses -- 1.0524 1.7021 1.0262 Frc consts -- 0.7605 1.2926 0.7820 IR Inten -- 0.0000 4.3207 2.7755 Raman Activ -- 3.5587 0.0000 0.0000 Depolar (P) -- 0.7500 0.5990 0.6491 Depolar (U) -- 0.8571 0.7493 0.7872 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 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 3 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 4 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 5 1 -0.25 0.16 -0.10 -0.31 0.27 -0.10 -0.23 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 0.26 -0.16 0.10 -0.31 0.27 -0.09 -0.23 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 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 -0.26 -0.09 0.24 0.12 0.06 14 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.36 -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 -- 1164.9652 1221.9628 1247.4334 Red. masses -- 1.2570 1.1709 1.2330 Frc consts -- 1.0051 1.0301 1.1305 IR Inten -- 0.0000 0.0000 0.0004 Raman Activ -- 20.9823 12.6217 7.7144 Depolar (P) -- 0.6650 0.0866 0.7500 Depolar (U) -- 0.7988 0.1594 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 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 3 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 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 -0.03 0.02 -0.01 -0.34 0.07 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 -0.06 0.01 0.02 10 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.07 -0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 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 0.00 0.01 -0.43 0.03 0.12 -0.34 -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 -- 1267.2074 1367.9181 1391.4763 Red. masses -- 1.3421 1.4596 1.8716 Frc consts -- 1.2698 1.6091 2.1351 IR Inten -- 6.2094 2.9417 0.0000 Raman Activ -- 0.0004 0.0000 23.8753 Depolar (P) -- 0.7056 0.7265 0.2110 Depolar (U) -- 0.8274 0.8416 0.3485 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 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 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 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 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 0.07 -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 -- 1411.9678 1414.3548 1575.2833 Red. masses -- 1.3656 1.9616 1.4006 Frc consts -- 1.6040 2.3119 2.0478 IR Inten -- 0.0001 1.1704 4.9045 Raman Activ -- 26.1027 0.0030 0.0000 Depolar (P) -- 0.7500 0.7485 0.2512 Depolar (U) -- 0.8571 0.8561 0.4015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 0.04 0.03 0.08 -0.02 0.01 -0.02 2 1 0.05 -0.03 -0.06 -0.21 -0.09 -0.01 0.12 0.19 0.21 3 1 -0.08 -0.20 -0.04 0.12 0.38 0.05 0.00 0.14 -0.03 4 6 0.03 -0.05 0.05 0.04 -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 0.05 0.03 -0.06 -0.21 0.09 -0.01 -0.12 0.19 -0.21 11 1 -0.07 0.20 -0.04 0.12 -0.38 0.05 0.00 0.14 0.03 12 6 0.03 0.05 0.05 0.04 0.03 0.08 -0.02 0.01 -0.02 13 1 -0.04 0.03 0.06 -0.21 -0.09 -0.01 0.12 0.19 0.21 14 1 0.07 0.19 0.04 0.12 0.38 0.05 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 -- 1606.0112 1677.7462 1679.4824 Red. masses -- 1.2441 1.4318 1.2232 Frc consts -- 1.8906 2.3746 2.0329 IR Inten -- 0.0000 0.2066 11.5008 Raman Activ -- 18.2998 0.0030 0.0001 Depolar (P) -- 0.7500 0.7451 0.7420 Depolar (U) -- 0.8571 0.8539 0.8519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 2 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.33 3 1 0.08 -0.26 0.02 0.10 -0.33 0.03 -0.08 0.34 -0.05 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 0.29 0.07 -0.15 0.31 6 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -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 -0.01 0.03 9 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.05 -0.03 10 1 -0.07 0.19 -0.29 -0.01 -0.09 0.30 0.07 -0.15 0.31 11 1 0.08 0.26 0.02 -0.11 -0.35 -0.03 -0.07 -0.32 -0.04 12 6 0.00 0.00 -0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 13 1 0.07 0.19 0.29 0.01 -0.07 -0.28 0.07 0.15 0.33 14 1 -0.08 0.26 -0.02 0.10 -0.33 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 -- 1680.7376 1732.0073 3299.1394 Red. masses -- 1.2185 2.5162 1.0605 Frc consts -- 2.0281 4.4473 6.8006 IR Inten -- 0.0001 0.0000 18.9771 Raman Activ -- 18.7668 3.3273 0.0578 Depolar (P) -- 0.7471 0.7500 0.6861 Depolar (U) -- 0.8552 0.8571 0.8138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.10 0.31 -0.16 3 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 4 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.01 0.03 -0.01 5 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.33 -0.17 6 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 0.05 -0.01 0.26 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 0.11 0.00 0.26 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.11 -0.31 -0.16 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.24 12 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 13 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.33 -0.17 14 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.05 0.01 0.27 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 0.11 0.00 0.26 34 35 36 A A A Frequencies -- 3299.6433 3303.9299 3306.0127 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7924 6.8397 6.8072 IR Inten -- 0.0234 0.0021 42.1725 Raman Activ -- 48.6392 148.4573 0.0085 Depolar (P) -- 0.7497 0.2709 0.2783 Depolar (U) -- 0.8570 0.4263 0.4354 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 -0.11 0.33 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 3 1 0.06 0.01 0.33 0.04 0.01 0.22 0.06 0.02 0.34 4 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 5 1 0.10 0.31 0.16 -0.11 -0.30 -0.16 0.11 0.31 0.16 6 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 -0.06 0.02 -0.33 7 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 10 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 11 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 -0.06 0.02 -0.34 12 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 13 1 0.11 -0.31 0.16 0.10 -0.29 0.15 -0.11 0.30 -0.16 14 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 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 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3316.7738 3319.3688 3372.4004 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4688 IR Inten -- 26.6104 0.0024 6.2454 Raman Activ -- 0.0265 320.6970 0.0066 Depolar (P) -- 0.1617 0.1408 0.7259 Depolar (U) -- 0.2783 0.2468 0.8412 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 -0.02 0.07 -0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 3 1 0.04 0.01 0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 4 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 0.02 0.04 5 1 -0.02 -0.08 -0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 6 1 0.04 -0.01 0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.35 7 6 0.02 0.00 0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 8 1 -0.23 0.00 -0.57 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 -0.02 -0.08 -0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 11 1 0.04 -0.01 0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 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 0.22 0.04 0.01 0.26 0.06 0.03 0.37 15 6 0.02 0.00 0.05 0.02 0.00 0.04 0.00 0.00 0.00 16 1 -0.23 0.00 -0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3377.9985 3378.4290 3382.9169 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4928 7.4890 7.4991 IR Inten -- 0.0037 0.0012 43.3137 Raman Activ -- 122.7782 95.3051 0.0119 Depolar (P) -- 0.6484 0.7408 0.6833 Depolar (U) -- 0.7867 0.8511 0.8119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.01 -0.01 0.03 -0.01 0.02 -0.04 2 1 0.11 -0.34 0.17 -0.07 0.20 -0.10 0.09 -0.27 0.13 3 1 0.07 0.03 0.43 -0.04 -0.02 -0.28 0.06 0.03 0.36 4 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 -0.01 -0.02 -0.04 5 1 0.07 0.20 0.10 0.12 0.34 0.16 0.09 0.27 0.13 6 1 0.04 -0.02 0.24 0.07 -0.03 0.45 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 0.15 0.02 0.00 0.04 0.06 0.00 0.16 9 6 0.01 0.02 0.03 0.02 0.03 0.05 -0.01 -0.02 -0.04 10 1 -0.07 -0.21 -0.10 -0.12 -0.34 -0.16 0.09 0.27 0.13 11 1 -0.04 0.02 -0.25 -0.07 0.03 -0.45 0.06 -0.03 0.36 12 6 0.02 -0.03 0.05 -0.01 0.01 -0.03 -0.01 0.02 -0.04 13 1 -0.12 0.35 -0.17 0.07 -0.19 0.09 0.09 -0.26 0.13 14 1 -0.07 -0.03 -0.43 0.04 0.02 0.27 0.06 0.03 0.36 15 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.06 0.00 -0.15 -0.02 0.00 -0.04 0.06 0.00 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 -- 393.16171 447.41313 730.24189 X 0.99990 0.00214 0.01383 Y -0.00214 1.00000 -0.00003 Z -0.01383 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19359 0.11861 Rotational constants (GHZ): 4.59033 4.03372 2.47143 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.1 (Joules/Mol) 95.77129 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.74 603.16 607.08 715.01 (Kelvin) 759.72 826.98 1260.65 1261.29 1302.61 1308.78 1466.30 1564.18 1578.55 1593.37 1633.47 1636.34 1676.12 1758.13 1794.78 1823.23 1968.13 2002.02 2031.50 2034.94 2266.48 2310.69 2413.90 2416.40 2418.20 2491.97 4746.72 4747.44 4753.61 4756.61 4772.09 4775.83 4852.13 4860.18 4860.80 4867.26 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.887 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814939D-57 -57.088875 -131.451993 Total V=0 0.129385D+14 13.111884 30.191229 Vib (Bot) 0.217324D-69 -69.662892 -160.404737 Vib (Bot) 1 0.948087D+00 -0.023152 -0.053309 Vib (Bot) 2 0.451425D+00 -0.345414 -0.795345 Vib (Bot) 3 0.419104D+00 -0.377678 -0.869635 Vib (Bot) 4 0.415524D+00 -0.381404 -0.878215 Vib (Bot) 5 0.331609D+00 -0.479374 -1.103800 Vib (Bot) 6 0.303430D+00 -0.517942 -1.192605 Vib (Bot) 7 0.266498D+00 -0.574307 -1.322390 Vib (V=0) 0.345038D+01 0.537867 1.238485 Vib (V=0) 1 0.157185D+01 0.196412 0.452255 Vib (V=0) 2 0.117364D+01 0.069533 0.160106 Vib (V=0) 3 0.115242D+01 0.061610 0.141862 Vib (V=0) 4 0.115012D+01 0.060744 0.139869 Vib (V=0) 5 0.109997D+01 0.041381 0.095283 Vib (V=0) 6 0.108487D+01 0.035377 0.081458 Vib (V=0) 7 0.106659D+01 0.027996 0.064464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128298D+06 5.108220 11.762111 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049384 0.000081180 0.000070599 2 1 -0.000019914 -0.000027015 -0.000013654 3 1 -0.000013443 -0.000000089 -0.000012416 4 6 0.000029821 -0.000032602 -0.000053779 5 1 -0.000015859 0.000023866 -0.000001287 6 1 0.000025652 0.000005775 0.000019847 7 6 -0.000026580 -0.000030190 -0.000000070 8 1 0.000015440 0.000003227 0.000005925 9 6 -0.000030487 -0.000052227 -0.000067714 10 1 -0.000001993 0.000004034 0.000013492 11 1 -0.000003623 -0.000005200 -0.000007292 12 6 -0.000007279 -0.000038408 0.000098984 13 1 0.000022695 0.000017520 -0.000006407 14 1 0.000028046 0.000014395 0.000008706 15 6 -0.000036257 0.000039192 -0.000055365 16 1 -0.000015601 -0.000003459 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098984 RMS 0.000033003 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065401 RMS 0.000015179 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 --- -0.06289 0.00510 0.00925 0.01269 0.01349 Eigenvalues --- 0.01679 0.02005 0.02715 0.03121 0.03689 Eigenvalues --- 0.04115 0.04690 0.05370 0.05527 0.05879 Eigenvalues --- 0.06315 0.06463 0.06677 0.06689 0.07415 Eigenvalues --- 0.08330 0.09072 0.09697 0.11010 0.13842 Eigenvalues --- 0.14446 0.16389 0.17298 0.35026 0.35854 Eigenvalues --- 0.37217 0.38845 0.38930 0.39149 0.39195 Eigenvalues --- 0.39342 0.39607 0.39694 0.39818 0.46278 Eigenvalues --- 0.51456 0.54388 Eigenvectors required to have negative eigenvalues: R4 R8 R9 D18 D19 1 0.55717 -0.42736 -0.23251 -0.17272 -0.14856 R14 R3 R7 R17 D16 1 -0.14425 -0.14363 0.14101 0.13744 -0.12546 Angle between quadratic step and forces= 72.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034174 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R3 2.62542 0.00001 0.00000 -0.00008 -0.00008 2.62534 R4 3.81748 -0.00005 0.00000 0.00058 0.00058 3.81806 R5 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R6 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R7 2.62521 -0.00002 0.00000 0.00012 0.00012 2.62534 R8 3.81856 0.00003 0.00000 -0.00050 -0.00050 3.81806 R9 4.64355 -0.00001 0.00000 -0.00025 -0.00025 4.64331 R10 4.80911 0.00001 0.00000 0.00149 0.00149 4.81060 R11 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R14 2.62552 0.00000 0.00000 -0.00018 -0.00018 2.62534 R15 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R16 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R17 2.62526 -0.00007 0.00000 0.00008 0.00008 2.62534 R18 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03306 A1 1.98624 0.00001 0.00000 0.00027 0.00027 1.98651 A2 2.07727 -0.00002 0.00000 -0.00020 -0.00020 2.07707 A3 1.75521 0.00002 0.00000 0.00008 0.00008 1.75528 A4 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A5 1.68315 0.00001 0.00000 0.00001 0.00001 1.68316 A6 1.77792 -0.00002 0.00000 -0.00030 -0.00030 1.77762 A7 1.98659 0.00000 0.00000 -0.00007 -0.00007 1.98651 A8 2.07673 0.00002 0.00000 0.00034 0.00034 2.07707 A9 2.07519 -0.00001 0.00000 -0.00044 -0.00044 2.07474 A10 1.68321 -0.00001 0.00000 -0.00005 -0.00005 1.68316 A11 1.77742 0.00001 0.00000 0.00020 0.00020 1.77762 A12 1.21408 0.00001 0.00000 -0.00045 -0.00045 1.21363 A13 2.10338 -0.00002 0.00000 -0.00024 -0.00024 2.10314 A14 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A15 2.06260 0.00002 0.00000 0.00023 0.00023 2.06283 A16 1.75533 -0.00002 0.00000 -0.00005 -0.00005 1.75528 A17 1.68339 0.00000 0.00000 -0.00023 -0.00023 1.68316 A18 1.77769 0.00002 0.00000 -0.00007 -0.00007 1.77762 A19 1.98643 0.00000 0.00000 0.00009 0.00009 1.98651 A20 2.07700 -0.00001 0.00000 0.00008 0.00008 2.07708 A21 2.07472 0.00000 0.00000 0.00003 0.00003 2.07474 A22 1.75527 0.00001 0.00000 0.00001 0.00001 1.75528 A23 1.68262 0.00000 0.00000 0.00054 0.00054 1.68316 A24 1.77795 -0.00002 0.00000 -0.00032 -0.00032 1.77762 A25 1.52006 0.00001 0.00000 -0.00025 -0.00025 1.51981 A26 2.22257 -0.00002 0.00000 -0.00029 -0.00029 2.22228 A27 1.98626 0.00001 0.00000 0.00025 0.00025 1.98651 A28 2.07721 -0.00002 0.00000 -0.00014 -0.00014 2.07707 A29 2.07496 0.00001 0.00000 -0.00021 -0.00021 2.07474 A30 2.10336 -0.00001 0.00000 -0.00022 -0.00022 2.10314 A31 2.06256 0.00001 0.00000 0.00026 0.00026 2.06283 A32 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 D1 3.10291 0.00000 0.00000 -0.00023 -0.00023 3.10268 D2 0.31585 0.00000 0.00000 -0.00029 -0.00029 0.31556 D3 -0.62514 0.00000 0.00000 0.00011 0.00011 -0.62503 D4 2.87099 -0.00001 0.00000 0.00005 0.00005 2.87103 D5 1.19492 0.00000 0.00000 -0.00004 -0.00004 1.19487 D6 -1.59214 0.00000 0.00000 -0.00010 -0.00010 -1.59224 D7 1.03359 0.00002 0.00000 0.00002 0.00002 1.03362 D8 -0.98664 0.00001 0.00000 0.00000 0.00000 -0.98664 D9 -3.10460 0.00001 0.00000 0.00007 0.00007 -3.10453 D10 -0.98636 0.00000 0.00000 -0.00028 -0.00028 -0.98664 D11 -3.00660 -0.00001 0.00000 -0.00030 -0.00030 -3.00690 D12 1.15863 -0.00002 0.00000 -0.00024 -0.00024 1.15839 D13 -3.10427 -0.00001 0.00000 -0.00027 -0.00027 -3.10453 D14 1.15868 -0.00001 0.00000 -0.00029 -0.00029 1.15839 D15 -0.95927 -0.00002 0.00000 -0.00023 -0.00023 -0.95950 D16 -2.16180 0.00001 0.00000 -0.00019 -0.00019 -2.16199 D17 1.53731 0.00001 0.00000 0.00026 0.00026 1.53758 D18 -3.10186 0.00000 0.00000 -0.00082 -0.00082 -3.10268 D19 -0.31476 0.00000 0.00000 -0.00080 -0.00080 -0.31556 D20 0.62551 -0.00001 0.00000 -0.00048 -0.00048 0.62503 D21 -2.87057 -0.00001 0.00000 -0.00046 -0.00046 -2.87103 D22 -1.19448 -0.00001 0.00000 -0.00039 -0.00039 -1.19487 D23 1.59262 -0.00001 0.00000 -0.00037 -0.00037 1.59224 D24 0.98600 0.00000 0.00000 0.00064 0.00064 0.98664 D25 3.00586 0.00002 0.00000 0.00104 0.00104 3.00690 D26 -1.15929 0.00002 0.00000 0.00090 0.00090 -1.15839 D27 3.10432 -0.00001 0.00000 0.00021 0.00021 3.10453 D28 -1.15901 0.00001 0.00000 0.00061 0.00061 -1.15839 D29 0.95903 0.00001 0.00000 0.00047 0.00047 0.95950 D30 -2.15149 0.00003 0.00000 0.00083 0.00083 -2.15065 D31 1.19438 0.00003 0.00000 0.00050 0.00050 1.19488 D32 -1.59246 0.00002 0.00000 0.00022 0.00022 -1.59224 D33 3.10226 0.00002 0.00000 0.00042 0.00042 3.10268 D34 0.31542 0.00001 0.00000 0.00015 0.00015 0.31556 D35 -0.62583 0.00001 0.00000 0.00080 0.00080 -0.62503 D36 2.87051 0.00000 0.00000 0.00053 0.00053 2.87104 D37 -1.19435 0.00001 0.00000 -0.00053 -0.00053 -1.19488 D38 1.59245 0.00002 0.00000 -0.00021 -0.00021 1.59224 D39 -1.17376 -0.00001 0.00000 -0.00105 -0.00105 -1.17482 D40 1.61304 0.00000 0.00000 -0.00073 -0.00073 1.61230 D41 -3.10241 0.00001 0.00000 -0.00027 -0.00027 -3.10268 D42 -0.31561 0.00002 0.00000 0.00005 0.00005 -0.31556 D43 0.62519 0.00000 0.00000 -0.00016 -0.00016 0.62503 D44 -2.87119 0.00001 0.00000 0.00016 0.00016 -2.87103 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-8.532989D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0201 -DE/DX = -0.0001 ! ! 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(4,12) 2.0207 -DE/DX = 0.0 ! ! R9 R(5,12) 2.4573 -DE/DX = 0.0 ! ! R10 R(5,14) 2.5449 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,15) 1.3894 -DE/DX = 0.0 ! ! R15 R(12,13) 1.076 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R17 R(12,15) 1.3892 -DE/DX = -0.0001 ! ! R18 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.803 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0189 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5659 -DE/DX = 0.0 ! ! A4 A(3,1,7) 118.8708 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4372 -DE/DX = 0.0 ! ! A6 A(7,1,9) 101.8675 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.823 -DE/DX = 0.0 ! ! A8 A(5,4,7) 118.9881 -DE/DX = 0.0 ! ! A9 A(6,4,7) 118.8993 -DE/DX = 0.0 ! ! A10 A(6,4,12) 96.4406 -DE/DX = 0.0 ! ! A11 A(7,4,12) 101.8387 -DE/DX = 0.0 ! ! A12 A(4,5,14) 69.5616 -DE/DX = 0.0 ! ! A13 A(1,7,4) 120.5148 -DE/DX = 0.0 ! ! A14 A(1,7,8) 118.1907 -DE/DX = 0.0 ! ! A15 A(4,7,8) 118.1781 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5733 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4511 -DE/DX = 0.0 ! ! A18 A(1,9,15) 101.8542 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8138 -DE/DX = 0.0 ! ! A20 A(10,9,15) 119.0031 -DE/DX = 0.0 ! ! A21 A(11,9,15) 118.8726 -DE/DX = 0.0 ! ! A22 A(4,12,13) 100.5697 -DE/DX = 0.0 ! ! A23 A(4,12,14) 96.4072 -DE/DX = 0.0 ! ! A24 A(4,12,15) 101.8688 -DE/DX = 0.0 ! ! A25 A(5,12,13) 87.093 -DE/DX = 0.0 ! ! A26 A(5,12,15) 127.3437 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.8046 -DE/DX = 0.0 ! ! A28 A(13,12,15) 119.0156 -DE/DX = 0.0 ! ! A29 A(14,12,15) 118.8863 -DE/DX = 0.0 ! ! A30 A(9,15,12) 120.5136 -DE/DX = 0.0 ! ! A31 A(9,15,16) 118.1763 -DE/DX = 0.0 ! ! A32 A(12,15,16) 118.1891 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 177.7837 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 18.0971 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -35.8179 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 164.4955 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 68.4637 -DE/DX = 0.0 ! ! D6 D(9,1,7,8) -91.2229 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2206 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5306 -DE/DX = 0.0 ! ! D9 D(2,1,9,15) -177.8805 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5142 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2653 -DE/DX = 0.0 ! ! D12 D(3,1,9,15) 66.3848 -DE/DX = 0.0 ! ! D13 D(7,1,9,10) -177.8613 -DE/DX = 0.0 ! ! D14 D(7,1,9,11) 66.3875 -DE/DX = 0.0 ! ! D15 D(7,1,9,15) -54.9624 -DE/DX = 0.0 ! ! D16 D(6,4,5,14) -123.8618 -DE/DX = 0.0 ! ! D17 D(7,4,5,14) 88.0816 -DE/DX = 0.0 ! ! D18 D(5,4,7,1) -177.7236 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) -18.0345 -DE/DX = 0.0 ! ! D20 D(6,4,7,1) 35.8391 -DE/DX = 0.0 ! ! D21 D(6,4,7,8) -164.4718 -DE/DX = 0.0 ! ! D22 D(12,4,7,1) -68.4387 -DE/DX = 0.0 ! ! D23 D(12,4,7,8) 91.2504 -DE/DX = 0.0 ! ! D24 D(6,4,12,13) 56.4938 -DE/DX = 0.0 ! ! D25 D(6,4,12,14) 172.2231 -DE/DX = 0.0 ! ! D26 D(6,4,12,15) -66.4226 -DE/DX = 0.0 ! ! D27 D(7,4,12,13) 177.8646 -DE/DX = 0.0 ! ! D28 D(7,4,12,14) -66.4061 -DE/DX = 0.0 ! ! D29 D(7,4,12,15) 54.9482 -DE/DX = 0.0 ! ! D30 D(4,5,12,14) -123.2711 -DE/DX = 0.0 ! ! D31 D(1,9,15,12) 68.4329 -DE/DX = 0.0 ! ! D32 D(1,9,15,16) -91.2415 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) 177.7465 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 18.0721 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) -35.8577 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 164.468 -DE/DX = 0.0 ! ! D37 D(4,12,15,9) -68.431 -DE/DX = 0.0 ! ! D38 D(4,12,15,16) 91.2408 -DE/DX = 0.0 ! ! D39 D(5,12,15,9) -67.2517 -DE/DX = 0.0 ! ! D40 D(5,12,15,16) 92.4201 -DE/DX = 0.0 ! ! D41 D(13,12,15,9) -177.7551 -DE/DX = 0.0 ! ! D42 D(13,12,15,16) -18.0833 -DE/DX = 0.0 ! ! D43 D(14,12,15,9) 35.821 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 17:28:13 2013.