Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 912. 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 07-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\Hexadiene\Chair & Boat\pb1611chair_TSguess_Hess1.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 2.02518 2.08283 0.99173 H 1.45676 2.68535 1.66904 C 2.34047 2.56991 -0.28391 H 2.01278 3.54434 -0.58058 H 2.90889 1.96738 -0.96123 C 2.45435 0.8066 1.38027 H 2.21362 0.4347 2.35425 H 3.02277 0.20407 0.70296 C 1.11302 0.26184 -0.94973 H 1.67041 -0.35177 -1.62627 C 0.80121 -0.21232 0.33163 H 1.12052 -1.18795 0.63343 H 0.24382 0.40129 1.00817 C 0.69481 1.53964 -1.34501 H 0.93288 1.90166 -2.32335 H 0.13742 2.15324 -0.66847 Add virtual bond connecting atoms C11 and C6 Dist= 4.17D+00. Add virtual bond connecting atoms C11 and H8 Dist= 4.33D+00. Add virtual bond connecting atoms H12 and H8 Dist= 4.46D+00. Add virtual bond connecting atoms H13 and C6 Dist= 4.30D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2126 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.207 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.278 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.2906 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.3582 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4014 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4014 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 96.1627 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 93.6296 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 80.1738 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.0 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 93.4 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 79.6047 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 95.9418 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 82.4451 calculate D2E/DX2 analytically ! ! A17 A(8,6,13) 108.1745 calculate D2E/DX2 analytically ! ! A18 A(6,8,12) 85.5573 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 120.0 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 120.0 calculate D2E/DX2 analytically ! ! A22 A(6,11,9) 96.4064 calculate D2E/DX2 analytically ! ! A23 A(6,11,12) 93.6353 calculate D2E/DX2 analytically ! ! A24 A(8,11,9) 82.5837 calculate D2E/DX2 analytically ! ! A25 A(8,11,13) 107.3668 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 120.0 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 120.0 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A29 A(3,14,9) 93.8616 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 96.6298 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 79.4671 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 120.0 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 120.0 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -97.8088 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 82.1913 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9999 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 98.8614 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 74.9144 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 179.9999 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -81.1387 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) -105.0857 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -58.8075 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -179.6285 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) 61.0058 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) -179.5224 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 59.6566 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -59.7091 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,9) 60.6443 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,15) -60.1766 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,16) -179.5423 calculate D2E/DX2 analytically ! ! D24 D(1,6,8,12) -111.831 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,12) 68.1688 calculate D2E/DX2 analytically ! ! D26 D(13,6,8,12) -23.5361 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,9) 59.7261 calculate D2E/DX2 analytically ! ! D28 D(1,6,11,12) -179.5241 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,9) -179.6254 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) -58.8756 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 97.9608 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,8) 74.1916 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,12) -0.0002 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 179.9999 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,6) -82.039 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,8) -105.8083 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,12) 179.9999 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,3) -99.9384 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,16) 179.9999 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,3) 80.0615 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 179.9999 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) -0.0002 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 2.025176 2.082826 0.991726 2 1 0 1.456755 2.685354 1.669042 3 6 0 2.340471 2.569912 -0.283915 4 1 0 2.012783 3.544340 -0.580579 5 1 0 2.908893 1.967384 -0.961230 6 6 0 2.454355 0.806597 1.380272 7 1 0 2.213621 0.434697 2.354252 8 1 0 3.022775 0.204069 0.702956 9 6 0 1.113018 0.261835 -0.949730 10 1 0 1.670408 -0.351768 -1.626271 11 6 0 0.801207 -0.212317 0.331627 12 1 0 1.120520 -1.187947 0.633429 13 1 0 0.243819 0.401287 1.008168 14 6 0 0.694807 1.539637 -1.345008 15 1 0 0.932883 1.901663 -2.323352 16 1 0 0.137417 2.153240 -0.668467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.146700 2.471400 1.070000 0.000000 5 H 2.146700 3.089097 1.070000 1.853294 0.000000 6 C 1.401400 2.146700 2.427296 3.396345 2.652671 7 H 2.146700 2.471400 3.396345 4.280590 3.718193 8 H 2.146700 3.089097 2.652671 3.718193 2.427296 9 C 2.813768 3.584629 2.697623 3.423549 2.476731 10 H 3.592633 4.486518 3.284375 4.048500 2.711935 11 C 2.683563 3.258055 3.238676 4.051235 3.296197 12 H 3.412438 4.023433 4.056021 4.966336 3.961986 13 H 2.449709 2.669257 3.281518 3.941083 3.665216 14 C 2.743220 3.313265 2.212599 2.517984 2.287450 15 H 3.495091 4.102173 2.566547 2.627133 2.400898 16 H 2.514922 2.736375 2.274851 2.336639 2.793087 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 2.743148 3.486762 2.526238 0.000000 10 H 3.315974 4.093675 2.750118 1.070000 0.000000 11 C 2.206975 2.550402 2.290551 1.401400 2.146700 12 H 2.512986 2.605585 2.358202 2.146700 2.471400 13 H 2.277983 2.386038 2.802614 2.146700 3.089097 14 C 3.325734 4.148760 3.375993 1.401400 2.146700 15 H 4.151009 5.066780 4.050680 2.146700 2.471400 16 H 3.373275 4.049796 3.742374 2.146700 3.089097 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.427296 3.396345 2.652671 0.000000 15 H 3.396345 4.280590 3.718193 1.070000 0.000000 16 H 2.652671 3.718193 2.427296 1.070000 1.853294 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 -1.319017 0.360682 -0.320769 2 1 0 -1.766539 0.492999 -1.283638 3 6 0 -0.682572 1.438091 0.310142 4 1 0 -0.644152 2.393033 -0.171013 5 1 0 -0.235051 1.305775 1.273012 6 6 0 -1.369336 -0.890024 0.309409 7 1 0 -1.855277 -1.712650 -0.172306 8 1 0 -0.921813 -1.022341 1.272277 9 6 0 1.323233 -0.365753 0.318055 10 1 0 1.780006 -0.509200 1.274967 11 6 0 0.675790 -1.434377 -0.316596 12 1 0 0.638229 -2.393743 0.155745 13 1 0 0.219015 -1.290930 -1.273508 14 6 0 1.372429 0.890747 -0.300580 15 1 0 1.866765 1.706666 0.183990 16 1 0 0.915656 1.034194 -1.257493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5265350 3.8470058 2.4150771 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 229.6298928528 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724546. 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) = -231.574562575 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0021 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=4700845. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 7.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 6.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-12 4.09D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 303 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 -- -11.17240 -11.17162 -11.16901 -11.16869 -11.15925 Alpha occ. eigenvalues -- -11.15894 -1.09408 -1.02911 -0.94756 -0.86783 Alpha occ. eigenvalues -- -0.76512 -0.75427 -0.65995 -0.63894 -0.61316 Alpha occ. eigenvalues -- -0.57387 -0.53848 -0.51947 -0.51114 -0.50918 Alpha occ. eigenvalues -- -0.46591 -0.30406 -0.27220 Alpha virt. eigenvalues -- 0.13511 0.17694 0.26737 0.28485 0.28628 Alpha virt. eigenvalues -- 0.29879 0.32509 0.35019 0.36928 0.37379 Alpha virt. eigenvalues -- 0.38960 0.39947 0.41518 0.52210 0.54809 Alpha virt. eigenvalues -- 0.56424 0.58876 0.88796 0.91097 0.92795 Alpha virt. eigenvalues -- 0.92924 0.98788 1.00912 1.01624 1.05350 Alpha virt. eigenvalues -- 1.05770 1.07247 1.11836 1.16839 1.17894 Alpha virt. eigenvalues -- 1.21859 1.27434 1.31582 1.32100 1.34895 Alpha virt. eigenvalues -- 1.36483 1.37667 1.41384 1.42689 1.42849 Alpha virt. eigenvalues -- 1.49007 1.58813 1.63612 1.65993 1.71415 Alpha virt. eigenvalues -- 1.73408 1.83487 2.07088 2.20402 2.25713 Alpha virt. eigenvalues -- 2.73007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323981 0.404886 0.444660 -0.048416 -0.050415 0.440387 2 H 0.404886 0.442514 -0.034345 -0.000936 0.001584 -0.034797 3 C 0.444660 -0.034345 5.370063 0.391667 0.403692 -0.104862 4 H -0.048416 -0.000936 0.391667 0.457902 -0.018138 0.002742 5 H -0.050415 0.001584 0.403692 -0.018138 0.445872 0.001389 6 C 0.440387 -0.034797 -0.104862 0.002742 0.001389 5.363853 7 H -0.048323 -0.000911 0.002735 -0.000051 0.000020 0.390976 8 H -0.049959 0.001580 0.001416 0.000018 0.001402 0.402259 9 C -0.046297 0.000221 -0.045299 0.000837 -0.008059 -0.039255 10 H 0.000201 0.000002 0.000138 -0.000007 0.000385 0.000114 11 C -0.047246 0.000107 -0.016147 0.000104 0.000564 0.046837 12 H 0.000861 -0.000007 0.000104 0.000000 -0.000002 -0.005629 13 H -0.008829 0.000421 0.000571 -0.000003 0.000045 -0.018367 14 C -0.039314 0.000136 0.044429 -0.005658 -0.017211 -0.012397 15 H 0.000806 -0.000005 -0.004495 -0.000344 -0.000621 0.000050 16 H -0.007141 0.000417 -0.017219 -0.000898 0.001236 0.000426 7 8 9 10 11 12 1 C -0.048323 -0.049959 -0.046297 0.000201 -0.047246 0.000861 2 H -0.000911 0.001580 0.000221 0.000002 0.000107 -0.000007 3 C 0.002735 0.001416 -0.045299 0.000138 -0.016147 0.000104 4 H -0.000051 0.000018 0.000837 -0.000007 0.000104 0.000000 5 H 0.000020 0.001402 -0.008059 0.000385 0.000564 -0.000002 6 C 0.390976 0.402259 -0.039255 0.000114 0.046837 -0.005629 7 H 0.456749 -0.018153 0.000815 -0.000005 -0.005002 -0.000378 8 H -0.018153 0.443710 -0.006702 0.000414 -0.016698 -0.000831 9 C 0.000815 -0.006702 5.320162 0.404973 0.442021 -0.048243 10 H -0.000005 0.000414 0.404973 0.442530 -0.034447 -0.000935 11 C -0.005002 -0.016698 0.442021 -0.034447 5.372205 0.391473 12 H -0.000378 -0.000831 -0.048243 -0.000935 0.391473 0.457349 13 H -0.000623 0.001276 -0.050397 0.001585 0.404078 -0.018143 14 C 0.000053 0.000438 0.442557 -0.034629 -0.104759 0.002738 15 H 0.000000 0.000000 -0.048248 -0.000925 0.002731 -0.000051 16 H -0.000001 0.000034 -0.050109 0.001579 0.001453 0.000018 13 14 15 16 1 C -0.008829 -0.039314 0.000806 -0.007141 2 H 0.000421 0.000136 -0.000005 0.000417 3 C 0.000571 0.044429 -0.004495 -0.017219 4 H -0.000003 -0.005658 -0.000344 -0.000898 5 H 0.000045 -0.017211 -0.000621 0.001236 6 C -0.018367 -0.012397 0.000050 0.000426 7 H -0.000623 0.000053 0.000000 -0.000001 8 H 0.001276 0.000438 0.000000 0.000034 9 C -0.050397 0.442557 -0.048248 -0.050109 10 H 0.001585 -0.034629 -0.000925 0.001579 11 C 0.404078 -0.104759 0.002731 0.001453 12 H -0.018143 0.002738 -0.000051 0.000018 13 H 0.446969 0.001406 0.000020 0.001397 14 C 0.001406 5.361867 0.391051 0.402926 15 H 0.000020 0.391051 0.457052 -0.018262 16 H 0.001397 0.402926 -0.018262 0.444593 Mulliken charges: 1 1 C -0.269842 2 H 0.219134 3 C -0.437110 4 H 0.221181 5 H 0.238258 6 C -0.433726 7 H 0.222098 8 H 0.239795 9 C -0.268978 10 H 0.219030 11 C -0.437272 12 H 0.221675 13 H 0.238594 14 C -0.433633 15 H 0.221242 16 H 0.239552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050708 3 C 0.022330 6 C 0.028168 9 C -0.049948 11 C 0.022996 14 C 0.027161 APT charges: 1 1 C -0.516751 2 H 0.501822 3 C -0.822457 4 H 0.512146 5 H 0.309720 6 C -0.817493 7 H 0.522958 8 H 0.310870 9 C -0.519573 10 H 0.504064 11 C -0.819426 12 H 0.513033 13 H 0.306794 14 C -0.819476 15 H 0.525389 16 H 0.308378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014928 3 C -0.000591 6 C 0.016336 9 C -0.015508 11 C 0.000401 14 C 0.014290 Electronic spatial extent (au): = 578.5495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0089 Y= -0.0140 Z= 0.0061 Tot= 0.0176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6700 YY= -36.4504 ZZ= -37.3066 XY= 2.8555 XZ= 4.0715 YZ= -1.2686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1943 YY= 3.0253 ZZ= 2.1690 XY= 2.8555 XZ= 4.0715 YZ= -1.2686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1399 YYY= -0.0643 ZZZ= 0.0532 XYY= 0.0119 XXY= -0.0672 XXZ= 0.0953 XZZ= -0.0817 YZZ= 0.0317 YYZ= 0.0081 XYZ= -0.0129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.0248 YYYY= -309.4242 ZZZZ= -91.5471 XXXY= 14.3533 XXXZ= 20.5471 YYYX= 10.1878 YYYZ= -6.9606 ZZZX= 8.6179 ZZZY= -2.7332 XXYY= -118.1493 XXZZ= -78.4180 YYZZ= -70.9174 XXYZ= -1.2109 YYXZ= 7.6613 ZZXY= 1.0257 N-N= 2.296298928528D+02 E-N=-9.973714361497D+02 KE= 2.310910021125D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.157 3.043 76.153 1.621 -0.746 46.106 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 0.059915690 0.001707796 -0.006148880 2 1 -0.002938907 0.000879437 0.001278149 3 6 -0.033981373 -0.021828955 0.014714142 4 1 0.008589481 0.004066667 -0.001771565 5 1 0.018203836 0.014384096 0.007270177 6 6 -0.038356620 0.013759360 -0.022793381 7 1 0.007449999 -0.002106198 0.002815450 8 1 0.018486410 0.007357207 0.013109612 9 6 -0.058614719 0.000923276 0.005200025 10 1 0.002927864 -0.000910566 -0.001235473 11 6 0.035006423 0.021118840 -0.013452487 12 1 -0.008829629 -0.004106205 0.001778306 13 1 -0.018979452 -0.014770963 -0.007375564 14 6 0.037195210 -0.015237166 0.022661456 15 1 -0.006950687 0.002383624 -0.002595022 16 1 -0.019123527 -0.007620249 -0.013454944 ------------------------------------------------------------------- Cartesian Forces: Max 0.059915690 RMS 0.019279815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024242806 RMS 0.007355237 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 --- -0.05514 0.00749 0.00905 0.01149 0.01324 Eigenvalues --- 0.01444 0.02031 0.02268 0.02456 0.02628 Eigenvalues --- 0.03030 0.03640 0.03917 0.05026 0.05199 Eigenvalues --- 0.05953 0.06143 0.06554 0.07082 0.07305 Eigenvalues --- 0.07590 0.08711 0.09593 0.11981 0.13955 Eigenvalues --- 0.14264 0.14941 0.17988 0.29687 0.33478 Eigenvalues --- 0.36979 0.38388 0.39874 0.40426 0.40787 Eigenvalues --- 0.40798 0.40835 0.40920 0.41007 0.42143 Eigenvalues --- 0.45563 0.50942 Eigenvectors required to have negative eigenvalues: R6 R9 A25 D24 A17 1 -0.52029 0.40329 -0.16313 0.16226 -0.15396 D37 A18 R14 R2 R3 1 0.15056 0.14764 -0.14364 0.14224 -0.14159 RFO step: Lambda0=1.155787427D-04 Lambda=-3.90266300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.04192445 RMS(Int)= 0.00277356 Iteration 2 RMS(Cart)= 0.00191180 RMS(Int)= 0.00178799 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00178799 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00287 0.00000 0.00650 0.00650 2.02850 R2 2.64826 -0.02359 0.00000 -0.03626 -0.03656 2.61171 R3 2.64826 -0.02139 0.00000 -0.03600 -0.03563 2.61263 R4 2.02201 0.00156 0.00000 0.00290 0.00290 2.02491 R5 2.02201 -0.00303 0.00000 0.00006 0.00006 2.02207 R6 4.18121 0.01856 0.00000 -0.01037 -0.01040 4.17080 R7 2.02201 0.00162 0.00000 0.00347 0.00347 2.02547 R8 2.02201 -0.00504 0.00000 -0.00623 -0.00590 2.01610 R9 4.17058 0.00083 0.00000 -0.04224 -0.04180 4.12878 R10 4.30476 0.01122 0.00000 0.12208 0.12140 4.42616 R11 4.32851 0.00597 0.00000 0.06729 0.06743 4.39595 R12 4.45636 0.00565 0.00000 0.08331 0.08306 4.53942 R13 2.02201 0.00283 0.00000 0.00637 0.00637 2.02838 R14 2.64826 -0.02424 0.00000 -0.03789 -0.03759 2.61067 R15 2.64826 -0.02257 0.00000 -0.03567 -0.03604 2.61222 R16 2.02201 0.00056 0.00000 0.00202 0.00175 2.02376 R17 2.02201 -0.00556 0.00000 -0.00578 -0.00490 2.01710 R18 2.02201 0.00163 0.00000 0.00290 0.00290 2.02491 R19 2.02201 -0.00292 0.00000 0.00022 0.00022 2.02223 A1 2.09440 -0.00196 0.00000 -0.00943 -0.00989 2.08451 A2 2.09440 -0.00216 0.00000 -0.01377 -0.01412 2.08028 A3 2.09440 0.00411 0.00000 0.02320 0.02127 2.11567 A4 2.09440 0.00241 0.00000 0.01566 0.01273 2.10712 A5 2.09440 0.00029 0.00000 0.00252 -0.00319 2.09120 A6 1.67836 -0.00235 0.00000 0.01154 0.01068 1.68903 A7 2.09440 -0.00270 0.00000 -0.01818 -0.02622 2.06817 A8 1.63414 0.00625 0.00000 0.04793 0.04756 1.68170 A9 1.39930 0.01244 0.00000 0.10946 0.10982 1.50912 A10 2.09440 0.00335 0.00000 0.01737 0.01526 2.10965 A11 2.09440 0.00246 0.00000 0.01778 0.01494 2.10933 A12 1.63014 0.00531 0.00000 0.04405 0.04296 1.67310 A13 1.38936 0.00853 0.00000 0.06458 0.06393 1.45329 A14 2.09440 -0.00581 0.00000 -0.03515 -0.03794 2.05645 A15 1.67450 0.00000 0.00000 0.01438 0.01441 1.68891 A16 1.43894 0.00015 0.00000 0.00769 0.00842 1.44736 A17 1.88800 0.00136 0.00000 0.04721 0.04560 1.93360 A18 1.49326 -0.00047 0.00000 -0.03738 -0.03719 1.45607 A19 2.09440 -0.00128 0.00000 -0.00962 -0.01006 2.08434 A20 2.09440 -0.00142 0.00000 -0.00929 -0.00975 2.08464 A21 2.09440 0.00270 0.00000 0.01891 0.01677 2.11116 A22 1.68261 0.00267 0.00000 0.02178 0.02094 1.70355 A23 1.63424 0.00081 0.00000 0.02245 0.02242 1.65667 A24 1.44136 0.00628 0.00000 0.04265 0.04241 1.48377 A25 1.87390 0.00463 0.00000 0.07892 0.07802 1.95192 A26 2.09440 0.00333 0.00000 0.01610 0.01381 2.10820 A27 2.09440 0.00072 0.00000 0.00942 0.00582 2.10022 A28 2.09440 -0.00405 0.00000 -0.02552 -0.02942 2.06497 A29 1.63819 0.00145 0.00000 0.02997 0.02961 1.66781 A30 1.68651 0.00168 0.00000 0.01965 0.01929 1.70580 A31 1.38696 0.01335 0.00000 0.11749 0.11731 1.50427 A32 2.09440 0.00233 0.00000 0.01654 0.01381 2.10820 A33 2.09440 0.00085 0.00000 0.00435 -0.00303 2.09136 A34 2.09440 -0.00319 0.00000 -0.02089 -0.02706 2.06734 D1 0.00000 0.00718 0.00000 0.08843 0.08839 0.08839 D2 3.14159 -0.01223 0.00000 -0.11055 -0.10979 3.03180 D3 -1.70709 0.00081 0.00000 0.02252 0.02303 -1.68405 D4 3.14159 0.00110 0.00000 0.00846 0.00837 -3.13322 D5 0.00000 -0.01831 0.00000 -0.19052 -0.18981 -0.18981 D6 1.43451 -0.00527 0.00000 -0.05745 -0.05699 1.37752 D7 0.00000 -0.00653 0.00000 -0.07357 -0.07426 -0.07426 D8 3.14159 0.00419 0.00000 0.06085 0.06208 -3.07952 D9 1.72546 -0.00287 0.00000 -0.02807 -0.02817 1.69729 D10 1.30750 -0.00197 0.00000 -0.02850 -0.02768 1.27983 D11 3.14159 -0.00044 0.00000 0.00639 0.00557 -3.13602 D12 0.00000 0.01027 0.00000 0.14082 0.14191 0.14190 D13 -1.41614 0.00321 0.00000 0.05189 0.05166 -1.36448 D14 -1.83409 0.00411 0.00000 0.05147 0.05215 -1.78194 D15 -1.02638 0.00212 0.00000 0.01857 0.01777 -1.00861 D16 -3.13511 -0.00075 0.00000 -0.00644 -0.00558 -3.14068 D17 1.06475 0.00235 0.00000 0.01435 0.01451 1.07927 D18 -3.13326 -0.00102 0.00000 -0.00675 -0.00591 -3.13917 D19 1.04120 -0.00390 0.00000 -0.03175 -0.02926 1.01194 D20 -1.04212 -0.00079 0.00000 -0.01096 -0.00918 -1.05130 D21 1.05844 0.00307 0.00000 0.02241 0.02082 1.07927 D22 -1.05028 0.00019 0.00000 -0.00260 -0.00253 -1.05281 D23 -3.13360 0.00330 0.00000 0.01819 0.01756 -3.11604 D24 -1.95182 -0.00652 0.00000 -0.06693 -0.06716 -2.01898 D25 1.18977 0.00420 0.00000 0.06750 0.06513 1.25490 D26 -0.41078 0.00522 0.00000 0.04265 0.04341 -0.36737 D27 1.04242 -0.00591 0.00000 -0.04097 -0.04009 1.00233 D28 -3.13329 -0.00202 0.00000 -0.01777 -0.01833 3.13156 D29 -3.13505 -0.00168 0.00000 -0.01460 -0.01445 3.13368 D30 -1.02757 0.00221 0.00000 0.00861 0.00730 -1.02027 D31 1.70974 -0.00228 0.00000 -0.02727 -0.02760 1.68214 D32 1.29489 -0.00237 0.00000 -0.03347 -0.03309 1.26180 D33 0.00000 -0.00547 0.00000 -0.06972 -0.06995 -0.06995 D34 3.14159 0.00653 0.00000 0.08197 0.08248 -3.05911 D35 -1.43185 0.00408 0.00000 0.05694 0.05657 -1.37529 D36 -1.84670 0.00400 0.00000 0.05074 0.05108 -1.79562 D37 3.14159 0.00090 0.00000 0.01449 0.01422 -3.12737 D38 0.00000 0.01290 0.00000 0.16618 0.16665 0.16665 D39 -1.74425 0.00413 0.00000 0.04664 0.04657 -1.69769 D40 0.00000 0.00736 0.00000 0.09030 0.09022 0.09022 D41 3.14159 -0.01209 0.00000 -0.10615 -0.10569 3.03590 D42 1.39734 -0.00223 0.00000 -0.03756 -0.03761 1.35972 D43 3.14159 0.00099 0.00000 0.00609 0.00604 -3.13556 D44 0.00000 -0.01846 0.00000 -0.19036 -0.18987 -0.18988 Item Value Threshold Converged? Maximum Force 0.024243 0.000450 NO RMS Force 0.007355 0.000300 NO Maximum Displacement 0.182172 0.001800 NO RMS Displacement 0.042132 0.001200 NO Predicted change in Energy=-2.450562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068348 2.090694 0.979768 2 1 0 1.490692 2.693025 1.654882 3 6 0 2.347387 2.567755 -0.286970 4 1 0 2.063832 3.560763 -0.572841 5 1 0 3.005294 2.019924 -0.928850 6 6 0 2.438257 0.814730 1.362535 7 1 0 2.214556 0.448562 2.344730 8 1 0 3.059385 0.214156 0.736647 9 6 0 1.074926 0.260457 -0.942959 10 1 0 1.651110 -0.342885 -1.618326 11 6 0 0.808772 -0.209610 0.328561 12 1 0 1.115019 -1.192031 0.625115 13 1 0 0.175099 0.343198 0.985992 14 6 0 0.696015 1.534028 -1.324102 15 1 0 0.898940 1.893885 -2.312792 16 1 0 0.041276 2.104159 -0.698468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073437 0.000000 3 C 1.382055 2.126125 0.000000 4 H 2.138157 2.458497 1.071536 0.000000 5 H 2.127370 3.069651 1.070033 1.840456 0.000000 6 C 1.382544 2.123991 2.408780 3.380321 2.650372 7 H 2.140349 2.457129 3.381489 4.268575 3.716285 8 H 2.136038 3.073881 2.663487 3.729029 2.457154 9 C 2.834349 3.583158 2.715346 3.465103 2.611942 10 H 3.584199 4.467255 3.275536 4.062245 2.809280 11 C 2.702222 3.263347 3.234188 4.074728 3.372924 12 H 3.436699 4.036732 4.060372 4.992433 4.037896 13 H 2.576465 2.774867 3.359750 4.043513 3.806315 14 C 2.738793 3.293801 2.207093 2.557922 2.392716 15 H 3.499600 4.090383 2.579933 2.676356 2.523472 16 H 2.631668 2.825920 2.387970 2.495637 2.974151 6 7 8 9 10 6 C 0.000000 7 H 1.071834 0.000000 8 H 1.066876 1.831561 0.000000 9 C 2.735177 3.484687 2.600249 0.000000 10 H 3.293206 4.080401 2.799898 1.073372 0.000000 11 C 2.184857 2.544477 2.326236 1.381508 2.125479 12 H 2.514326 2.618703 2.402157 2.137799 2.457940 13 H 2.342224 2.452888 2.897918 2.130114 3.071121 14 C 3.281892 4.116374 3.402097 1.382327 2.126400 15 H 4.128209 5.050972 4.097327 2.139042 2.459915 16 H 3.414071 4.089646 3.839355 2.127779 3.070134 11 12 13 14 15 11 C 0.000000 12 H 1.070926 0.000000 13 H 1.067405 1.835922 0.000000 14 C 2.405053 3.377338 2.650653 0.000000 15 H 3.377805 4.266247 3.716255 1.071534 0.000000 16 H 2.645253 3.710750 2.440553 1.070117 1.840067 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 -1.370759 0.165619 -0.313002 2 1 0 -1.805650 0.223481 -1.292690 3 6 0 -0.901985 1.316900 0.291050 4 1 0 -1.040650 2.273404 -0.171619 5 1 0 -0.560413 1.284741 1.304591 6 6 0 -1.206070 -1.072582 0.279589 7 1 0 -1.567345 -1.962481 -0.196212 8 1 0 -0.829200 -1.157477 1.274068 9 6 0 1.373671 -0.164307 0.313721 10 1 0 1.810039 -0.222864 1.292641 11 6 0 0.891152 -1.312529 -0.284046 12 1 0 1.004930 -2.266388 0.189336 13 1 0 0.523309 -1.285089 -1.285691 14 6 0 1.214004 1.070755 -0.286240 15 1 0 1.594183 1.958952 0.177175 16 1 0 0.870722 1.130578 -1.298035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5833396 3.8295627 2.4140130 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 230.1522364520 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\Hexadiene\Chair & Boat\pb1611chair_TSguess_Hess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997060 0.002682 0.006880 -0.076263 Ang= 8.79 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) = -231.598944635 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 0.034822104 0.007943601 0.005788441 2 1 -0.002126309 -0.000126275 -0.000102976 3 6 -0.023352226 -0.013698869 -0.002015089 4 1 0.005078919 0.001955391 -0.000742053 5 1 0.009858683 0.009042086 0.003500328 6 6 -0.027146525 -0.002674384 -0.013728782 7 1 0.004992552 0.000123587 0.001872486 8 1 0.015454500 0.005273514 0.007615676 9 6 -0.033602415 -0.007269303 -0.005755124 10 1 0.002306780 0.000291236 0.000110309 11 6 0.024092871 0.012518785 0.002789698 12 1 -0.006452299 -0.003285398 0.000166327 13 1 -0.013811654 -0.009063472 -0.003947200 14 6 0.024595135 0.001651739 0.014329288 15 1 -0.004338150 0.000967270 -0.001277991 16 1 -0.010371968 -0.003649508 -0.008603338 ------------------------------------------------------------------- Cartesian Forces: Max 0.034822104 RMS 0.011983941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010986092 RMS 0.003413976 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 --- -0.05493 0.00748 0.01007 0.01202 0.01326 Eigenvalues --- 0.01471 0.02024 0.02247 0.02445 0.02623 Eigenvalues --- 0.03017 0.03630 0.03903 0.05029 0.05186 Eigenvalues --- 0.05942 0.06139 0.06513 0.07058 0.07288 Eigenvalues --- 0.07558 0.08657 0.09418 0.11895 0.13893 Eigenvalues --- 0.14203 0.14925 0.17943 0.29669 0.33434 Eigenvalues --- 0.36966 0.38342 0.39859 0.40425 0.40787 Eigenvalues --- 0.40797 0.40834 0.40918 0.41007 0.42121 Eigenvalues --- 0.45558 0.51180 Eigenvectors required to have negative eigenvalues: R6 R9 D24 A25 A17 1 -0.51760 0.40450 0.16582 -0.16568 -0.15403 D37 A18 R14 R2 R3 1 0.15140 0.14644 -0.14343 0.14294 -0.14293 RFO step: Lambda0=2.903558713D-05 Lambda=-2.09957393D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.03027514 RMS(Int)= 0.00223460 Iteration 2 RMS(Cart)= 0.00147967 RMS(Int)= 0.00159407 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00159407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 0.00101 0.00000 0.00208 0.00208 2.03058 R2 2.61171 -0.00454 0.00000 -0.00104 -0.00130 2.61040 R3 2.61263 -0.00416 0.00000 -0.00520 -0.00495 2.60768 R4 2.02491 0.00067 0.00000 0.00199 0.00199 2.02690 R5 2.02207 -0.00067 0.00000 0.00199 0.00199 2.02406 R6 4.17080 0.00575 0.00000 -0.09368 -0.09378 4.07702 R7 2.02547 0.00063 0.00000 0.00180 0.00180 2.02727 R8 2.01610 -0.00094 0.00000 0.00113 0.00149 2.01759 R9 4.12878 -0.00138 0.00000 -0.08812 -0.08779 4.04099 R10 4.42616 0.00690 0.00000 0.09770 0.09694 4.52310 R11 4.39595 0.00379 0.00000 0.06472 0.06488 4.46083 R12 4.53942 0.00430 0.00000 0.10319 0.10316 4.64258 R13 2.02838 0.00101 0.00000 0.00213 0.00213 2.03051 R14 2.61067 -0.00459 0.00000 -0.00390 -0.00364 2.60703 R15 2.61222 -0.00432 0.00000 -0.00156 -0.00181 2.61041 R16 2.02376 0.00042 0.00000 0.00143 0.00113 2.02489 R17 2.01710 -0.00115 0.00000 0.00215 0.00306 2.02016 R18 2.02491 0.00068 0.00000 0.00194 0.00194 2.02684 R19 2.02223 -0.00063 0.00000 0.00210 0.00210 2.02433 A1 2.08451 -0.00087 0.00000 -0.00347 -0.00415 2.08036 A2 2.08028 -0.00097 0.00000 -0.00504 -0.00558 2.07470 A3 2.11567 0.00154 0.00000 0.00228 -0.00005 2.11562 A4 2.10712 0.00080 0.00000 -0.00033 -0.00271 2.10441 A5 2.09120 -0.00016 0.00000 -0.00545 -0.01042 2.08078 A6 1.68903 -0.00029 0.00000 0.02339 0.02326 1.71229 A7 2.06817 -0.00250 0.00000 -0.02383 -0.02914 2.03903 A8 1.68170 0.00320 0.00000 0.03794 0.03761 1.71932 A9 1.50912 0.00655 0.00000 0.08985 0.09008 1.59919 A10 2.10965 0.00116 0.00000 0.00170 -0.00100 2.10865 A11 2.10933 0.00091 0.00000 0.00080 -0.00344 2.10590 A12 1.67310 0.00307 0.00000 0.03979 0.03928 1.71238 A13 1.45329 0.00463 0.00000 0.05035 0.05047 1.50376 A14 2.05645 -0.00296 0.00000 -0.02084 -0.02473 2.03172 A15 1.68891 0.00058 0.00000 0.02068 0.02077 1.70968 A16 1.44736 0.00034 0.00000 0.01688 0.01773 1.46509 A17 1.93360 0.00186 0.00000 0.06873 0.06771 2.00131 A18 1.45607 -0.00146 0.00000 -0.06348 -0.06308 1.39299 A19 2.08434 -0.00072 0.00000 -0.00448 -0.00514 2.07920 A20 2.08464 -0.00069 0.00000 -0.00400 -0.00475 2.07990 A21 2.11116 0.00108 0.00000 0.00164 -0.00079 2.11037 A22 1.70355 0.00158 0.00000 0.02313 0.02284 1.72638 A23 1.65667 0.00106 0.00000 0.02941 0.02932 1.68599 A24 1.48377 0.00319 0.00000 0.03186 0.03236 1.51613 A25 1.95192 0.00393 0.00000 0.08977 0.08910 2.04103 A26 2.10820 0.00105 0.00000 -0.00129 -0.00402 2.10418 A27 2.10022 0.00028 0.00000 -0.00191 -0.00653 2.09369 A28 2.06497 -0.00244 0.00000 -0.01877 -0.02363 2.04134 A29 1.66781 0.00122 0.00000 0.03500 0.03501 1.70282 A30 1.70580 0.00116 0.00000 0.01892 0.01867 1.72447 A31 1.50427 0.00707 0.00000 0.09478 0.09490 1.59917 A32 2.10820 0.00080 0.00000 0.00042 -0.00173 2.10647 A33 2.09136 -0.00012 0.00000 -0.00555 -0.01139 2.07997 A34 2.06734 -0.00251 0.00000 -0.02363 -0.02794 2.03940 D1 0.08839 0.00473 0.00000 0.09180 0.09135 0.17974 D2 3.03180 -0.00650 0.00000 -0.08481 -0.08395 2.94785 D3 -1.68405 0.00091 0.00000 0.03203 0.03229 -1.65176 D4 -3.13322 0.00031 0.00000 0.00050 0.00019 -3.13304 D5 -0.18981 -0.01092 0.00000 -0.17610 -0.17512 -0.36493 D6 1.37752 -0.00351 0.00000 -0.05926 -0.05888 1.31864 D7 -0.07426 -0.00454 0.00000 -0.08338 -0.08347 -0.15772 D8 -3.07952 0.00354 0.00000 0.07872 0.07908 -3.00044 D9 1.69729 -0.00165 0.00000 -0.03335 -0.03375 1.66354 D10 1.27983 -0.00147 0.00000 -0.03155 -0.03067 1.24916 D11 -3.13602 -0.00013 0.00000 0.00763 0.00735 -3.12867 D12 0.14190 0.00795 0.00000 0.16973 0.16989 0.31180 D13 -1.36448 0.00275 0.00000 0.05766 0.05707 -1.30741 D14 -1.78194 0.00293 0.00000 0.05946 0.06015 -1.72179 D15 -1.00861 0.00102 0.00000 0.00862 0.00815 -1.00046 D16 -3.14068 -0.00031 0.00000 -0.00336 -0.00293 3.13957 D17 1.07927 0.00139 0.00000 0.00932 0.00971 1.08897 D18 -3.13917 -0.00043 0.00000 -0.00382 -0.00350 3.14051 D19 1.01194 -0.00176 0.00000 -0.01580 -0.01457 0.99737 D20 -1.05130 -0.00005 0.00000 -0.00312 -0.00194 -1.05323 D21 1.07927 0.00152 0.00000 0.01217 0.01159 1.09086 D22 -1.05281 0.00019 0.00000 0.00019 0.00052 -1.05229 D23 -3.11604 0.00189 0.00000 0.01287 0.01315 -3.10289 D24 -2.01898 -0.00439 0.00000 -0.08068 -0.08086 -2.09984 D25 1.25490 0.00314 0.00000 0.07496 0.07308 1.32799 D26 -0.36737 0.00292 0.00000 0.02548 0.02597 -0.34140 D27 1.00233 -0.00285 0.00000 -0.02062 -0.01954 0.98279 D28 3.13156 -0.00126 0.00000 -0.01145 -0.01199 3.11958 D29 3.13368 -0.00092 0.00000 -0.00669 -0.00676 3.12692 D30 -1.02027 0.00067 0.00000 0.00248 0.00079 -1.01949 D31 1.68214 -0.00154 0.00000 -0.03391 -0.03439 1.64774 D32 1.26180 -0.00181 0.00000 -0.03524 -0.03472 1.22708 D33 -0.06995 -0.00405 0.00000 -0.08317 -0.08284 -0.15279 D34 -3.05911 0.00473 0.00000 0.08834 0.08844 -2.97068 D35 -1.37529 0.00309 0.00000 0.06079 0.06012 -1.31516 D36 -1.79562 0.00282 0.00000 0.05946 0.05980 -1.73582 D37 -3.12737 0.00058 0.00000 0.01153 0.01167 -3.11570 D38 0.16665 0.00936 0.00000 0.18304 0.18295 0.34960 D39 -1.69769 0.00250 0.00000 0.04840 0.04841 -1.64928 D40 0.09022 0.00484 0.00000 0.09307 0.09265 0.18287 D41 3.03590 -0.00635 0.00000 -0.08067 -0.07991 2.95599 D42 1.35972 -0.00213 0.00000 -0.04634 -0.04616 1.31356 D43 -3.13556 0.00020 0.00000 -0.00167 -0.00192 -3.13748 D44 -0.18988 -0.01099 0.00000 -0.17541 -0.17448 -0.36436 Item Value Threshold Converged? Maximum Force 0.010986 0.000450 NO RMS Force 0.003414 0.000300 NO Maximum Displacement 0.120705 0.001800 NO RMS Displacement 0.030201 0.001200 NO Predicted change in Energy=-1.326126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.096873 2.096715 0.975189 2 1 0 1.510685 2.697124 1.646401 3 6 0 2.337117 2.556551 -0.305047 4 1 0 2.089767 3.563811 -0.578345 5 1 0 3.061783 2.054674 -0.913491 6 6 0 2.419042 0.806585 1.343921 7 1 0 2.218844 0.452472 2.336591 8 1 0 3.103744 0.229160 0.762826 9 6 0 1.048688 0.257476 -0.938821 10 1 0 1.640752 -0.337074 -1.610028 11 6 0 0.821233 -0.201486 0.342141 12 1 0 1.106856 -1.195150 0.623597 13 1 0 0.111225 0.294556 0.968752 14 6 0 0.711194 1.547078 -1.301039 15 1 0 0.886183 1.898983 -2.299000 16 1 0 -0.015077 2.079337 -0.720728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074538 0.000000 3 C 1.381366 2.123888 0.000000 4 H 2.136795 2.456823 1.072589 0.000000 5 H 2.121304 3.061322 1.071086 1.826098 0.000000 6 C 1.379924 2.119137 2.405865 3.377251 2.658335 7 H 2.138183 2.452818 3.379259 4.265437 3.720300 8 H 2.132287 3.067472 2.672979 3.734540 2.478769 9 C 2.853931 3.584507 2.710621 3.485060 2.698725 10 H 3.579766 4.452819 3.249764 4.059912 2.867918 11 C 2.703652 3.252442 3.213024 4.078473 3.418616 12 H 3.455449 4.044627 4.056006 5.005846 4.092155 13 H 2.681533 2.861822 3.419617 4.122641 3.917480 14 C 2.720923 3.263310 2.157467 2.547541 2.435799 15 H 3.496453 4.073477 2.552147 2.679723 2.584011 16 H 2.708647 2.883211 2.435845 2.579594 3.082991 6 7 8 9 10 6 C 0.000000 7 H 1.072786 0.000000 8 H 1.067665 1.819245 0.000000 9 C 2.718510 3.483620 2.668269 0.000000 10 H 3.261825 4.066126 2.844539 1.074499 0.000000 11 C 2.138402 2.521668 2.360570 1.379581 2.121547 12 H 2.499529 2.624029 2.456747 2.134164 2.451616 13 H 2.393521 2.517534 3.000309 2.125805 3.064069 14 C 3.234329 4.086994 3.423557 1.381368 2.123577 15 H 4.100470 5.035582 4.132876 2.137999 2.458456 16 H 3.436219 4.121200 3.918051 2.120928 3.061317 11 12 13 14 15 11 C 0.000000 12 H 1.071525 0.000000 13 H 1.069024 1.824730 0.000000 14 C 2.402004 3.373512 2.660963 0.000000 15 H 3.375176 4.261916 3.721955 1.072560 0.000000 16 H 2.651652 3.713247 2.460841 1.071228 1.826400 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 -1.390928 0.076925 -0.307030 2 1 0 -1.808086 0.103145 -1.296941 3 6 0 -0.970592 1.255344 0.278475 4 1 0 -1.204740 2.201171 -0.169894 5 1 0 -0.723682 1.262353 1.320690 6 6 0 -1.105750 -1.146675 0.263640 7 1 0 -1.425186 -2.058439 -0.202748 8 1 0 -0.812781 -1.214599 1.288074 9 6 0 1.391644 -0.073705 0.309029 10 1 0 1.802341 -0.095513 1.301703 11 6 0 0.963212 -1.252028 -0.266512 12 1 0 1.163444 -2.193090 0.205162 13 1 0 0.699838 -1.275373 -1.302321 14 6 0 1.111253 1.145387 -0.276950 15 1 0 1.449330 2.059095 0.171633 16 1 0 0.866481 1.179760 -1.319272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935239 3.8679873 2.4271140 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 230.5058663783 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= 9.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\Hexadiene\Chair & Boat\pb1611chair_TSguess_Hess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999417 0.001207 0.003127 -0.033989 Ang= 3.91 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) = -231.611828813 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 0.020149445 0.006402167 0.005985833 2 1 -0.001637901 -0.000318913 -0.000513442 3 6 -0.014961361 -0.008734395 -0.003246771 4 1 0.002295199 0.001111120 -0.000335561 5 1 0.004306437 0.004877560 0.000748765 6 6 -0.017888948 -0.004622888 -0.008371406 7 1 0.002915274 0.000661590 0.001403718 8 1 0.010202534 0.003304743 0.004314157 9 6 -0.018958737 -0.006185883 -0.005598255 10 1 0.001853871 0.000586979 0.000446047 11 6 0.014532006 0.007855353 0.003687476 12 1 -0.004109349 -0.002749369 -0.000036303 13 1 -0.007328605 -0.005157940 -0.001663476 14 6 0.015409909 0.003288740 0.008811526 15 1 -0.002200728 0.000347508 -0.000893504 16 1 -0.004579047 -0.000666373 -0.004738805 ------------------------------------------------------------------- Cartesian Forces: Max 0.020149445 RMS 0.007366356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005643735 RMS 0.001763157 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 --- -0.05462 0.00744 0.01072 0.01290 0.01323 Eigenvalues --- 0.01519 0.02024 0.02262 0.02432 0.02613 Eigenvalues --- 0.02987 0.03604 0.03869 0.05047 0.05159 Eigenvalues --- 0.05928 0.06129 0.06471 0.06984 0.07239 Eigenvalues --- 0.07461 0.08565 0.09400 0.11649 0.13674 Eigenvalues --- 0.13994 0.14814 0.17796 0.29618 0.33263 Eigenvalues --- 0.36926 0.38181 0.39822 0.40424 0.40786 Eigenvalues --- 0.40796 0.40834 0.40916 0.41013 0.42069 Eigenvalues --- 0.45542 0.51262 Eigenvectors required to have negative eigenvalues: R6 R9 A25 D24 A17 1 -0.51967 0.40568 -0.16603 0.16464 -0.15263 D37 A18 R3 R15 R14 1 0.14974 0.14368 -0.14354 0.14346 -0.14314 RFO step: Lambda0=2.051660791D-07 Lambda=-9.95029669D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.02330984 RMS(Int)= 0.00180045 Iteration 2 RMS(Cart)= 0.00120812 RMS(Int)= 0.00133288 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00133288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03058 0.00039 0.00000 0.00086 0.00086 2.03145 R2 2.61040 -0.00023 0.00000 0.00735 0.00727 2.61768 R3 2.60768 -0.00004 0.00000 0.00380 0.00387 2.61155 R4 2.02690 0.00060 0.00000 0.00332 0.00332 2.03022 R5 2.02406 0.00020 0.00000 0.00279 0.00279 2.02685 R6 4.07702 -0.00040 0.00000 -0.13541 -0.13554 3.94148 R7 2.02727 0.00054 0.00000 0.00235 0.00235 2.02962 R8 2.01759 0.00061 0.00000 0.00537 0.00576 2.02335 R9 4.04099 -0.00158 0.00000 -0.10715 -0.10705 3.93394 R10 4.52310 0.00308 0.00000 0.04830 0.04796 4.57106 R11 4.46083 0.00204 0.00000 0.05888 0.05885 4.51968 R12 4.64258 0.00294 0.00000 0.11456 0.11465 4.75723 R13 2.03051 0.00042 0.00000 0.00109 0.00109 2.03160 R14 2.60703 0.00005 0.00000 0.00514 0.00521 2.61224 R15 2.61041 -0.00009 0.00000 0.00731 0.00724 2.61764 R16 2.02489 0.00084 0.00000 0.00364 0.00345 2.02834 R17 2.02016 0.00028 0.00000 0.00480 0.00526 2.02542 R18 2.02684 0.00059 0.00000 0.00331 0.00331 2.03015 R19 2.02433 0.00021 0.00000 0.00269 0.00269 2.02701 A1 2.08036 -0.00045 0.00000 -0.00491 -0.00585 2.07450 A2 2.07470 -0.00022 0.00000 -0.00163 -0.00261 2.07209 A3 2.11562 0.00024 0.00000 -0.00831 -0.01086 2.10476 A4 2.10441 0.00010 0.00000 -0.01068 -0.01230 2.09211 A5 2.08078 -0.00008 0.00000 -0.00303 -0.00646 2.07432 A6 1.71229 0.00072 0.00000 0.03354 0.03377 1.74606 A7 2.03903 -0.00163 0.00000 -0.02948 -0.03202 2.00701 A8 1.71932 0.00124 0.00000 0.02560 0.02554 1.74485 A9 1.59919 0.00246 0.00000 0.05979 0.05957 1.65877 A10 2.10865 0.00013 0.00000 -0.00854 -0.01158 2.09707 A11 2.10590 0.00010 0.00000 -0.01455 -0.01947 2.08642 A12 1.71238 0.00161 0.00000 0.03910 0.03910 1.75148 A13 1.50376 0.00238 0.00000 0.04637 0.04684 1.55060 A14 2.03172 -0.00145 0.00000 -0.01977 -0.02444 2.00729 A15 1.70968 0.00076 0.00000 0.02560 0.02577 1.73545 A16 1.46509 0.00038 0.00000 0.02060 0.02129 1.48638 A17 2.00131 0.00138 0.00000 0.07811 0.07789 2.07920 A18 1.39299 -0.00116 0.00000 -0.07169 -0.07146 1.32153 A19 2.07920 -0.00034 0.00000 -0.00438 -0.00529 2.07391 A20 2.07990 -0.00040 0.00000 -0.00597 -0.00690 2.07299 A21 2.11037 0.00027 0.00000 -0.00503 -0.00755 2.10282 A22 1.72638 0.00093 0.00000 0.02550 0.02531 1.75169 A23 1.68599 0.00090 0.00000 0.03511 0.03488 1.72087 A24 1.51613 0.00154 0.00000 0.03037 0.03126 1.54739 A25 2.04103 0.00227 0.00000 0.07369 0.07296 2.11398 A26 2.10418 0.00012 0.00000 -0.00998 -0.01231 2.09187 A27 2.09369 0.00019 0.00000 -0.00861 -0.01274 2.08094 A28 2.04134 -0.00167 0.00000 -0.02522 -0.02951 2.01183 A29 1.70282 0.00103 0.00000 0.03934 0.03937 1.74218 A30 1.72447 0.00067 0.00000 0.01695 0.01694 1.74141 A31 1.59917 0.00274 0.00000 0.06217 0.06200 1.66117 A32 2.10647 0.00008 0.00000 -0.01145 -0.01293 2.09354 A33 2.07997 -0.00003 0.00000 -0.00161 -0.00539 2.07458 A34 2.03940 -0.00164 0.00000 -0.02932 -0.03159 2.00780 D1 0.17974 0.00268 0.00000 0.08601 0.08543 0.26517 D2 2.94785 -0.00258 0.00000 -0.05166 -0.05128 2.89656 D3 -1.65176 0.00069 0.00000 0.03674 0.03670 -1.61506 D4 -3.13304 -0.00025 0.00000 -0.01492 -0.01514 3.13501 D5 -0.36493 -0.00550 0.00000 -0.15259 -0.15185 -0.51678 D6 1.31864 -0.00223 0.00000 -0.06418 -0.06387 1.25478 D7 -0.15772 -0.00278 0.00000 -0.09065 -0.09035 -0.24807 D8 -3.00044 0.00226 0.00000 0.08194 0.08151 -2.91893 D9 1.66354 -0.00077 0.00000 -0.03692 -0.03735 1.62619 D10 1.24916 -0.00088 0.00000 -0.03644 -0.03591 1.21325 D11 -3.12867 0.00016 0.00000 0.01027 0.01040 -3.11827 D12 0.31180 0.00520 0.00000 0.18286 0.18225 0.49405 D13 -1.30741 0.00217 0.00000 0.06400 0.06339 -1.24402 D14 -1.72179 0.00206 0.00000 0.06448 0.06483 -1.65696 D15 -1.00046 0.00045 0.00000 0.00907 0.00892 -0.99154 D16 3.13957 -0.00009 0.00000 0.00605 0.00612 -3.13750 D17 1.08897 0.00099 0.00000 0.02222 0.02269 1.11166 D18 3.14051 -0.00018 0.00000 0.00440 0.00434 -3.13833 D19 0.99737 -0.00071 0.00000 0.00137 0.00153 0.99890 D20 -1.05323 0.00036 0.00000 0.01755 0.01811 -1.03513 D21 1.09086 0.00090 0.00000 0.02062 0.02073 1.11158 D22 -1.05229 0.00036 0.00000 0.01759 0.01792 -1.03437 D23 -3.10289 0.00144 0.00000 0.03376 0.03450 -3.06839 D24 -2.09984 -0.00260 0.00000 -0.08648 -0.08606 -2.18589 D25 1.32799 0.00198 0.00000 0.07700 0.07524 1.40323 D26 -0.34140 0.00150 0.00000 0.01927 0.01976 -0.32164 D27 0.98279 -0.00124 0.00000 -0.01359 -0.01293 0.96986 D28 3.11958 -0.00066 0.00000 -0.00882 -0.00911 3.11047 D29 3.12692 -0.00048 0.00000 -0.00574 -0.00630 3.12061 D30 -1.01949 0.00010 0.00000 -0.00097 -0.00248 -1.02197 D31 1.64774 -0.00081 0.00000 -0.03431 -0.03491 1.61283 D32 1.22708 -0.00109 0.00000 -0.03280 -0.03229 1.19480 D33 -0.15279 -0.00252 0.00000 -0.08983 -0.08920 -0.24199 D34 -2.97068 0.00262 0.00000 0.07134 0.07101 -2.89967 D35 -1.31516 0.00221 0.00000 0.06555 0.06473 -1.25043 D36 -1.73582 0.00194 0.00000 0.06706 0.06736 -1.66847 D37 -3.11570 0.00050 0.00000 0.01003 0.01045 -3.10525 D38 0.34960 0.00564 0.00000 0.17120 0.17065 0.52025 D39 -1.64928 0.00129 0.00000 0.04474 0.04485 -1.60443 D40 0.18287 0.00279 0.00000 0.08726 0.08672 0.26959 D41 2.95599 -0.00247 0.00000 -0.04981 -0.04939 2.90661 D42 1.31356 -0.00173 0.00000 -0.05500 -0.05458 1.25898 D43 -3.13748 -0.00022 0.00000 -0.01248 -0.01270 3.13300 D44 -0.36436 -0.00549 0.00000 -0.14955 -0.14882 -0.51317 Item Value Threshold Converged? Maximum Force 0.005644 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.083624 0.001800 NO RMS Displacement 0.023406 0.001200 NO Predicted change in Energy=-6.382708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.120155 2.100089 0.975251 2 1 0 1.523804 2.697922 1.640515 3 6 0 2.315199 2.538432 -0.324224 4 1 0 2.090849 3.556234 -0.584921 5 1 0 3.081345 2.077277 -0.916461 6 6 0 2.396444 0.792030 1.325242 7 1 0 2.222367 0.454039 2.329731 8 1 0 3.147594 0.249385 0.788834 9 6 0 1.025685 0.254163 -0.935668 10 1 0 1.631782 -0.332482 -1.602213 11 6 0 0.836406 -0.191202 0.359201 12 1 0 1.095713 -1.199380 0.620764 13 1 0 0.066973 0.253455 0.958387 14 6 0 0.735914 1.564911 -1.277346 15 1 0 0.893711 1.904102 -2.284418 16 1 0 -0.035033 2.081836 -0.739754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074995 0.000000 3 C 1.385215 2.124133 0.000000 4 H 2.134327 2.451694 1.074346 0.000000 5 H 2.122023 3.057657 1.072562 1.810613 0.000000 6 C 1.381973 2.119746 2.403592 3.373860 2.673234 7 H 2.134139 2.449087 3.375913 4.258652 3.729680 8 H 2.124969 3.058986 2.677968 3.733519 2.500722 9 C 2.873486 3.585638 2.693435 3.487302 2.747700 10 H 3.577601 4.439627 3.215969 4.045706 2.894551 11 C 2.697692 3.234396 3.178804 4.063037 3.437013 12 H 3.472988 4.051188 4.043685 5.005981 4.128230 13 H 2.761503 2.926273 3.452641 4.169679 3.990968 14 C 2.697542 3.227755 2.085744 2.506126 2.427716 15 H 3.488268 4.053673 2.503071 2.655366 2.585931 16 H 2.754343 2.911222 2.429966 2.591755 3.121387 6 7 8 9 10 6 C 0.000000 7 H 1.074030 0.000000 8 H 1.070712 1.808948 0.000000 9 C 2.698146 3.483508 2.734306 0.000000 10 H 3.227882 4.053096 2.890218 1.075075 0.000000 11 C 2.081753 2.494036 2.391713 1.382339 2.121256 12 H 2.480707 2.631295 2.517417 2.130768 2.445508 13 H 2.418901 2.562527 3.085287 2.122870 3.057552 14 C 3.182478 4.056426 3.437428 1.385198 2.123256 15 H 4.065040 5.015814 4.154871 2.135145 2.452031 16 H 3.440913 4.143346 3.977885 2.122238 3.057946 11 12 13 14 15 11 C 0.000000 12 H 1.073349 0.000000 13 H 1.071808 1.811912 0.000000 14 C 2.402565 3.372475 2.676921 0.000000 15 H 3.373767 4.255877 3.731477 1.074311 0.000000 16 H 2.670919 3.727730 2.497412 1.072649 1.811117 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 -1.406568 0.014166 -0.296140 2 1 0 -1.808375 0.021882 -1.293189 3 6 0 -0.995399 1.210482 0.268298 4 1 0 -1.297333 2.142156 -0.173332 5 1 0 -0.811109 1.248180 1.324236 6 6 0 -1.020623 -1.192942 0.255027 7 1 0 -1.325794 -2.116312 -0.200822 8 1 0 -0.814350 -1.252457 1.303995 9 6 0 1.404716 -0.011468 0.297953 10 1 0 1.795375 -0.010412 1.299537 11 6 0 0.997059 -1.210008 -0.257186 12 1 0 1.273247 -2.136333 0.209421 13 1 0 0.819949 -1.264430 -1.312858 14 6 0 1.019893 1.192420 -0.268914 15 1 0 1.335093 2.118949 0.174184 16 1 0 0.838823 1.232879 -1.325395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6035220 3.9381958 2.4502665 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 231.1161400681 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\Hexadiene\Chair & Boat\pb1611chair_TSguess_Hess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.000633 0.000099 -0.023133 Ang= 2.65 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=4724548. 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) = -231.617990679 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.007817016 0.003100139 0.002620390 2 1 -0.000963409 -0.000146679 -0.000350649 3 6 -0.007392350 -0.003122109 -0.002149783 4 1 0.000449671 0.000473421 -0.000106297 5 1 0.001240653 0.001565593 -0.000390087 6 6 -0.007366181 -0.003015988 -0.002701296 7 1 0.000930585 0.000357901 0.000850957 8 1 0.003915606 0.000726816 0.001595646 9 6 -0.007588199 -0.002390269 -0.002783344 10 1 0.001003200 0.000348966 0.000262344 11 6 0.005906450 0.002408479 0.001807031 12 1 -0.001704954 -0.001592904 0.000025806 13 1 -0.001857075 -0.001531639 0.000265401 14 6 0.007587779 0.002386502 0.003020499 15 1 -0.000619122 0.000026828 -0.000477789 16 1 -0.001359669 0.000404945 -0.001488830 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817016 RMS 0.003054250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002482442 RMS 0.000766306 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 --- -0.05413 0.00745 0.01087 0.01304 0.01340 Eigenvalues --- 0.01514 0.02018 0.02284 0.02437 0.02626 Eigenvalues --- 0.02950 0.03573 0.03829 0.04994 0.05110 Eigenvalues --- 0.05904 0.06116 0.06422 0.06851 0.07151 Eigenvalues --- 0.07320 0.08441 0.09387 0.11284 0.13265 Eigenvalues --- 0.13618 0.14627 0.17559 0.29541 0.32983 Eigenvalues --- 0.36846 0.37902 0.39779 0.40422 0.40785 Eigenvalues --- 0.40795 0.40832 0.40912 0.41015 0.42014 Eigenvalues --- 0.45516 0.51350 Eigenvectors required to have negative eigenvalues: R6 R9 A25 D24 A17 1 0.52710 -0.40374 0.16362 -0.15857 0.14990 D37 R15 R3 R2 R14 1 -0.14662 -0.14407 0.14382 -0.14303 0.14296 RFO step: Lambda0=1.417475216D-05 Lambda=-2.36623574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01703461 RMS(Int)= 0.00072250 Iteration 2 RMS(Cart)= 0.00053141 RMS(Int)= 0.00052740 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00052740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03145 0.00024 0.00000 0.00096 0.00096 2.03241 R2 2.61768 0.00113 0.00000 0.00515 0.00517 2.62285 R3 2.61155 0.00183 0.00000 0.01108 0.01111 2.62266 R4 2.03022 0.00038 0.00000 0.00271 0.00271 2.03293 R5 2.02685 0.00043 0.00000 0.00250 0.00250 2.02935 R6 3.94148 -0.00248 0.00000 -0.10882 -0.10885 3.83263 R7 2.02962 0.00053 0.00000 0.00279 0.00279 2.03241 R8 2.02335 0.00093 0.00000 0.00628 0.00660 2.02995 R9 3.93394 -0.00086 0.00000 -0.09459 -0.09460 3.83935 R10 4.57106 0.00031 0.00000 -0.02573 -0.02558 4.54548 R11 4.51968 0.00061 0.00000 0.01919 0.01885 4.53853 R12 4.75723 0.00120 0.00000 0.07029 0.07042 4.82765 R13 2.03160 0.00021 0.00000 0.00097 0.00097 2.03257 R14 2.61224 0.00170 0.00000 0.01083 0.01080 2.62304 R15 2.61764 0.00105 0.00000 0.00498 0.00495 2.62259 R16 2.02834 0.00089 0.00000 0.00385 0.00379 2.03213 R17 2.02542 0.00068 0.00000 0.00381 0.00375 2.02917 R18 2.03015 0.00037 0.00000 0.00272 0.00272 2.03287 R19 2.02701 0.00043 0.00000 0.00213 0.00213 2.02914 A1 2.07450 -0.00039 0.00000 -0.00738 -0.00798 2.06652 A2 2.07209 -0.00010 0.00000 -0.00582 -0.00647 2.06562 A3 2.10476 0.00019 0.00000 -0.00439 -0.00562 2.09913 A4 2.09211 0.00008 0.00000 -0.01150 -0.01194 2.08018 A5 2.07432 -0.00011 0.00000 0.00025 -0.00077 2.07355 A6 1.74606 0.00070 0.00000 0.02725 0.02728 1.77334 A7 2.00701 -0.00056 0.00000 -0.01847 -0.01896 1.98805 A8 1.74485 0.00018 0.00000 0.00962 0.00971 1.75457 A9 1.65877 0.00029 0.00000 0.02343 0.02326 1.68203 A10 2.09707 -0.00006 0.00000 -0.01520 -0.01647 2.08061 A11 2.08642 0.00013 0.00000 -0.01132 -0.01355 2.07287 A12 1.75148 0.00033 0.00000 0.02374 0.02369 1.77517 A13 1.55060 0.00068 0.00000 0.02591 0.02591 1.57651 A14 2.00729 -0.00069 0.00000 -0.01833 -0.02040 1.98688 A15 1.73545 0.00052 0.00000 0.01898 0.01928 1.75473 A16 1.48638 0.00010 0.00000 0.01051 0.01086 1.49725 A17 2.07920 0.00056 0.00000 0.05846 0.05850 2.13770 A18 1.32153 -0.00033 0.00000 -0.04781 -0.04784 1.27369 A19 2.07391 -0.00027 0.00000 -0.00805 -0.00847 2.06543 A20 2.07299 -0.00031 0.00000 -0.00696 -0.00742 2.06557 A21 2.10282 0.00027 0.00000 -0.00149 -0.00267 2.10015 A22 1.75169 0.00028 0.00000 0.01895 0.01876 1.77045 A23 1.72087 0.00053 0.00000 0.03161 0.03157 1.75243 A24 1.54739 0.00058 0.00000 0.02307 0.02340 1.57079 A25 2.11398 0.00049 0.00000 0.02968 0.02921 2.14319 A26 2.09187 0.00012 0.00000 -0.01205 -0.01297 2.07889 A27 2.08094 0.00025 0.00000 -0.00474 -0.00611 2.07483 A28 2.01183 -0.00096 0.00000 -0.02209 -0.02347 1.98836 A29 1.74218 0.00075 0.00000 0.03053 0.03038 1.77256 A30 1.74141 0.00023 0.00000 0.01165 0.01181 1.75322 A31 1.66117 0.00032 0.00000 0.02314 0.02308 1.68425 A32 2.09354 0.00004 0.00000 -0.01341 -0.01396 2.07958 A33 2.07458 -0.00012 0.00000 0.00020 -0.00094 2.07364 A34 2.00780 -0.00057 0.00000 -0.01864 -0.01924 1.98857 D1 0.26517 0.00094 0.00000 0.04951 0.04928 0.31445 D2 2.89656 -0.00050 0.00000 -0.01984 -0.01979 2.87677 D3 -1.61506 0.00023 0.00000 0.02414 0.02412 -1.59094 D4 3.13501 -0.00033 0.00000 -0.02489 -0.02498 3.11003 D5 -0.51678 -0.00177 0.00000 -0.09425 -0.09405 -0.61084 D6 1.25478 -0.00104 0.00000 -0.05026 -0.05014 1.20464 D7 -0.24807 -0.00102 0.00000 -0.06620 -0.06586 -0.31393 D8 -2.91893 0.00066 0.00000 0.04595 0.04569 -2.87324 D9 1.62619 -0.00019 0.00000 -0.03299 -0.03314 1.59305 D10 1.21325 -0.00051 0.00000 -0.03753 -0.03747 1.17578 D11 -3.11827 0.00029 0.00000 0.00835 0.00859 -3.10969 D12 0.49405 0.00197 0.00000 0.12050 0.12014 0.61419 D13 -1.24402 0.00112 0.00000 0.04155 0.04131 -1.20270 D14 -1.65696 0.00080 0.00000 0.03701 0.03698 -1.61997 D15 -0.99154 0.00053 0.00000 0.02163 0.02169 -0.96986 D16 -3.13750 0.00018 0.00000 0.02249 0.02245 -3.11505 D17 1.11166 0.00064 0.00000 0.03404 0.03424 1.14590 D18 -3.13833 0.00016 0.00000 0.02191 0.02188 -3.11646 D19 0.99890 -0.00019 0.00000 0.02277 0.02264 1.02154 D20 -1.03513 0.00027 0.00000 0.03432 0.03443 -1.00070 D21 1.11158 0.00063 0.00000 0.03355 0.03374 1.14532 D22 -1.03437 0.00028 0.00000 0.03442 0.03450 -0.99987 D23 -3.06839 0.00074 0.00000 0.04597 0.04629 -3.02210 D24 -2.18589 -0.00065 0.00000 -0.05515 -0.05496 -2.24085 D25 1.40323 0.00080 0.00000 0.05077 0.04996 1.45319 D26 -0.32164 0.00081 0.00000 0.01639 0.01687 -0.30477 D27 0.96986 -0.00066 0.00000 -0.00560 -0.00552 0.96434 D28 3.11047 -0.00027 0.00000 -0.00281 -0.00271 3.10776 D29 3.12061 -0.00045 0.00000 -0.00803 -0.00850 3.11211 D30 -1.02197 -0.00007 0.00000 -0.00524 -0.00568 -1.02765 D31 1.61283 -0.00015 0.00000 -0.02312 -0.02338 1.58945 D32 1.19480 -0.00047 0.00000 -0.02347 -0.02324 1.17155 D33 -0.24199 -0.00102 0.00000 -0.06932 -0.06892 -0.31091 D34 -2.89967 0.00060 0.00000 0.02596 0.02576 -2.87391 D35 -1.25043 0.00113 0.00000 0.04506 0.04471 -1.20572 D36 -1.66847 0.00080 0.00000 0.04471 0.04484 -1.62363 D37 -3.10525 0.00026 0.00000 -0.00113 -0.00084 -3.10609 D38 0.52025 0.00188 0.00000 0.09415 0.09384 0.61410 D39 -1.60443 0.00028 0.00000 0.01894 0.01906 -1.58538 D40 0.26959 0.00106 0.00000 0.04827 0.04802 0.31762 D41 2.90661 -0.00051 0.00000 -0.02663 -0.02647 2.88014 D42 1.25898 -0.00099 0.00000 -0.04938 -0.04920 1.20977 D43 3.13300 -0.00021 0.00000 -0.02005 -0.02023 3.11277 D44 -0.51317 -0.00178 0.00000 -0.09495 -0.09473 -0.60790 Item Value Threshold Converged? Maximum Force 0.002482 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.047778 0.001800 NO RMS Displacement 0.016998 0.001200 NO Predicted change in Energy=-1.335778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.133836 2.097844 0.973816 2 1 0 1.526223 2.688177 1.636402 3 6 0 2.292320 2.528416 -0.336108 4 1 0 2.067913 3.551170 -0.582917 5 1 0 3.077202 2.099459 -0.930406 6 6 0 2.380808 0.774139 1.309881 7 1 0 2.224093 0.452071 2.323994 8 1 0 3.172878 0.251989 0.805998 9 6 0 1.011064 0.254524 -0.932197 10 1 0 1.623385 -0.332096 -1.593883 11 6 0 0.850009 -0.180919 0.375910 12 1 0 1.081012 -1.202550 0.619423 13 1 0 0.060307 0.240289 0.969192 14 6 0 0.760803 1.578136 -1.266046 15 1 0 0.917453 1.901435 -2.280036 16 1 0 -0.030400 2.098727 -0.760103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075503 0.000000 3 C 1.387952 2.122080 0.000000 4 H 2.130709 2.442041 1.075778 0.000000 5 H 2.125089 3.056244 1.073887 1.801910 0.000000 6 C 1.387851 2.121432 2.407197 3.375276 2.694498 7 H 2.130657 2.441306 3.375205 4.251934 3.746038 8 H 2.124841 3.055496 2.694792 3.746281 2.537202 9 C 2.879467 3.575717 2.677223 3.479483 2.769967 10 H 3.571869 4.423373 3.195622 4.037253 2.909681 11 C 2.682996 3.205903 3.150830 4.041179 3.444848 12 H 3.482332 4.046013 4.037377 5.001745 4.158126 13 H 2.783892 2.930227 3.452711 4.171505 4.020776 14 C 2.678115 3.200353 2.028142 2.463344 2.397945 15 H 3.479327 4.040798 2.462158 2.631615 2.554453 16 H 2.773156 2.917835 2.399882 2.558105 3.112265 6 7 8 9 10 6 C 0.000000 7 H 1.075507 0.000000 8 H 1.074203 1.801261 0.000000 9 C 2.678266 3.480409 2.773944 0.000000 10 H 3.198326 4.040487 2.915735 1.075588 0.000000 11 C 2.031694 2.466539 2.401687 1.388054 2.121568 12 H 2.464447 2.636279 2.554681 2.129667 2.439382 13 H 2.405367 2.561701 3.116868 2.125893 3.056173 14 C 3.147416 4.037032 3.445306 1.387817 2.121441 15 H 4.037290 5.000506 4.163078 2.130200 2.440862 16 H 3.442861 4.160032 4.015482 2.124934 3.055993 11 12 13 14 15 11 C 0.000000 12 H 1.075356 0.000000 13 H 1.073792 1.801656 0.000000 14 C 2.407957 3.374870 2.697557 0.000000 15 H 3.375619 4.250687 3.748545 1.075750 0.000000 16 H 2.694890 3.746566 2.540173 1.073775 1.802094 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 -1.412496 -0.017485 -0.282827 2 1 0 -1.802496 -0.022076 -1.285117 3 6 0 -0.996331 1.191059 0.258135 4 1 0 -1.329846 2.109664 -0.191568 5 1 0 -0.840788 1.257049 1.318647 6 6 0 -0.966018 -1.215946 0.256133 7 1 0 -1.275700 -2.141924 -0.194839 8 1 0 -0.811987 -1.279990 1.317305 9 6 0 1.410475 0.018815 0.283607 10 1 0 1.795117 0.025255 1.288047 11 6 0 0.999682 -1.191875 -0.256923 12 1 0 1.330733 -2.107686 0.199242 13 1 0 0.852007 -1.262540 -1.318162 14 6 0 0.964619 1.215825 -0.258992 15 1 0 1.273541 2.142609 0.191426 16 1 0 0.809826 1.277282 -1.319773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003915 4.0165709 2.4712708 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 231.7230841700 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:\3rdyearcomplab\Hexadiene\Chair & Boat\pb1611chair_TSguess_Hess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000210 -0.001758 -0.011124 Ang= 1.29 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) = -231.619280831 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000598548 -0.000117103 0.000530775 2 1 -0.000147587 0.000115287 0.000003268 3 6 -0.001081555 0.000465937 -0.000955005 4 1 -0.000090245 0.000072827 -0.000007764 5 1 0.000155810 0.000091444 -0.000209751 6 6 -0.000375466 -0.000631709 0.000450386 7 1 -0.000257529 -0.000043497 0.000262405 8 1 -0.000219675 -0.000267607 -0.000038657 9 6 -0.001036705 -0.000660075 0.000130443 10 1 0.000051506 -0.000051038 -0.000065467 11 6 0.001263649 -0.000219938 -0.000027622 12 1 0.000093689 -0.000370980 0.000144362 13 1 0.000115616 0.000280035 0.000401657 14 6 0.001063043 0.000973908 -0.000536212 15 1 0.000069355 0.000077711 -0.000076664 16 1 -0.000202454 0.000284796 -0.000006153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263649 RMS 0.000460692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216234 RMS 0.000266917 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 --- -0.05366 0.00758 0.01070 0.01271 0.01376 Eigenvalues --- 0.01519 0.02011 0.02264 0.02458 0.02652 Eigenvalues --- 0.02924 0.03553 0.03803 0.04949 0.05076 Eigenvalues --- 0.05886 0.06104 0.06381 0.06720 0.07058 Eigenvalues --- 0.07240 0.08343 0.09341 0.11004 0.12885 Eigenvalues --- 0.13282 0.14475 0.17367 0.29460 0.32763 Eigenvalues --- 0.36764 0.37681 0.39750 0.40420 0.40784 Eigenvalues --- 0.40794 0.40831 0.40908 0.41015 0.41982 Eigenvalues --- 0.45496 0.51388 Eigenvectors required to have negative eigenvalues: R6 R9 A25 D24 A17 1 0.53397 -0.40120 0.16167 -0.15392 0.14840 R15 R3 D37 R2 R14 1 -0.14440 0.14404 -0.14359 -0.14334 0.14306 RFO step: Lambda0=3.359854476D-06 Lambda=-7.61842274D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00505275 RMS(Int)= 0.00001990 Iteration 2 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 0.00015 0.00000 0.00061 0.00061 2.03302 R2 2.62285 0.00121 0.00000 0.00204 0.00205 2.62489 R3 2.62266 0.00090 0.00000 0.00285 0.00285 2.62551 R4 2.03293 0.00009 0.00000 0.00037 0.00037 2.03329 R5 2.02935 0.00019 0.00000 0.00062 0.00062 2.02997 R6 3.83263 -0.00055 0.00000 -0.01319 -0.01319 3.81944 R7 2.03241 0.00030 0.00000 0.00096 0.00096 2.03337 R8 2.02995 0.00022 0.00000 0.00049 0.00048 2.03043 R9 3.83935 -0.00012 0.00000 -0.02048 -0.02049 3.81886 R10 4.54548 -0.00036 0.00000 -0.02187 -0.02186 4.52362 R11 4.53853 -0.00019 0.00000 -0.01606 -0.01606 4.52247 R12 4.82765 -0.00009 0.00000 -0.01196 -0.01196 4.81569 R13 2.03257 0.00010 0.00000 0.00041 0.00041 2.03298 R14 2.62304 0.00069 0.00000 0.00236 0.00236 2.62540 R15 2.62259 0.00122 0.00000 0.00234 0.00234 2.62494 R16 2.03213 0.00045 0.00000 0.00157 0.00158 2.03371 R17 2.02917 0.00041 0.00000 0.00077 0.00077 2.02994 R18 2.03287 0.00011 0.00000 0.00044 0.00044 2.03331 R19 2.02914 0.00028 0.00000 0.00073 0.00073 2.02987 A1 2.06652 -0.00027 0.00000 -0.00347 -0.00347 2.06306 A2 2.06562 -0.00008 0.00000 -0.00234 -0.00234 2.06328 A3 2.09913 0.00033 0.00000 0.00328 0.00325 2.10238 A4 2.08018 0.00015 0.00000 -0.00297 -0.00298 2.07720 A5 2.07355 -0.00010 0.00000 0.00116 0.00115 2.07470 A6 1.77334 0.00004 0.00000 0.00355 0.00353 1.77688 A7 1.98805 -0.00004 0.00000 -0.00149 -0.00149 1.98656 A8 1.75457 -0.00004 0.00000 0.00131 0.00132 1.75589 A9 1.68203 -0.00001 0.00000 0.00109 0.00109 1.68312 A10 2.08061 0.00004 0.00000 -0.00339 -0.00339 2.07722 A11 2.07287 0.00007 0.00000 0.00157 0.00156 2.07443 A12 1.77517 -0.00012 0.00000 0.00214 0.00213 1.77730 A13 1.57651 -0.00009 0.00000 0.00234 0.00233 1.57884 A14 1.98688 -0.00003 0.00000 -0.00032 -0.00031 1.98657 A15 1.75473 0.00008 0.00000 0.00060 0.00061 1.75534 A16 1.49725 -0.00008 0.00000 -0.00341 -0.00342 1.49383 A17 2.13770 0.00002 0.00000 0.00342 0.00342 2.14111 A18 1.27369 0.00012 0.00000 -0.00003 -0.00004 1.27365 A19 2.06543 -0.00013 0.00000 -0.00236 -0.00236 2.06308 A20 2.06557 -0.00011 0.00000 -0.00230 -0.00231 2.06327 A21 2.10015 0.00021 0.00000 0.00221 0.00218 2.10233 A22 1.77045 0.00019 0.00000 0.00639 0.00638 1.77683 A23 1.75243 0.00003 0.00000 0.00407 0.00407 1.75650 A24 1.57079 0.00026 0.00000 0.00751 0.00750 1.57829 A25 2.14319 -0.00021 0.00000 -0.00095 -0.00095 2.14224 A26 2.07889 0.00016 0.00000 -0.00188 -0.00190 2.07699 A27 2.07483 -0.00003 0.00000 -0.00055 -0.00056 2.07427 A28 1.98836 -0.00011 0.00000 -0.00223 -0.00223 1.98613 A29 1.77256 0.00009 0.00000 0.00453 0.00450 1.77706 A30 1.75322 0.00001 0.00000 0.00199 0.00201 1.75523 A31 1.68425 -0.00015 0.00000 -0.00080 -0.00080 1.68345 A32 2.07958 0.00018 0.00000 -0.00243 -0.00243 2.07715 A33 2.07364 -0.00011 0.00000 0.00119 0.00119 2.07483 A34 1.98857 -0.00005 0.00000 -0.00201 -0.00201 1.98655 D1 0.31445 0.00003 0.00000 0.00286 0.00285 0.31730 D2 2.87677 0.00002 0.00000 -0.00376 -0.00376 2.87301 D3 -1.59094 0.00000 0.00000 0.00014 0.00013 -1.59081 D4 3.11003 -0.00006 0.00000 -0.00576 -0.00577 3.10426 D5 -0.61084 -0.00007 0.00000 -0.01238 -0.01238 -0.62322 D6 1.20464 -0.00009 0.00000 -0.00848 -0.00848 1.19616 D7 -0.31393 0.00006 0.00000 -0.00319 -0.00319 -0.31712 D8 -2.87324 -0.00010 0.00000 0.00085 0.00084 -2.87240 D9 1.59305 0.00010 0.00000 -0.00244 -0.00244 1.59061 D10 1.17578 -0.00009 0.00000 -0.00566 -0.00567 1.17011 D11 -3.10969 0.00019 0.00000 0.00564 0.00565 -3.10404 D12 0.61419 0.00003 0.00000 0.00968 0.00968 0.62387 D13 -1.20270 0.00023 0.00000 0.00639 0.00639 -1.19631 D14 -1.61997 0.00004 0.00000 0.00317 0.00317 -1.61681 D15 -0.96986 0.00037 0.00000 0.00883 0.00884 -0.96102 D16 -3.11505 0.00014 0.00000 0.00914 0.00914 -3.10591 D17 1.14590 0.00023 0.00000 0.01100 0.01100 1.15691 D18 -3.11646 0.00021 0.00000 0.01031 0.01031 -3.10615 D19 1.02154 -0.00002 0.00000 0.01061 0.01061 1.03214 D20 -1.00070 0.00007 0.00000 0.01248 0.01248 -0.98822 D21 1.14532 0.00027 0.00000 0.01129 0.01130 1.15662 D22 -0.99987 0.00004 0.00000 0.01160 0.01159 -0.98828 D23 -3.02210 0.00013 0.00000 0.01346 0.01346 -3.00864 D24 -2.24085 0.00013 0.00000 -0.00351 -0.00350 -2.24436 D25 1.45319 -0.00003 0.00000 0.00135 0.00136 1.45455 D26 -0.30477 0.00008 0.00000 0.00412 0.00415 -0.30063 D27 0.96434 -0.00029 0.00000 -0.00364 -0.00365 0.96068 D28 3.10776 -0.00004 0.00000 -0.00197 -0.00196 3.10580 D29 3.11211 -0.00026 0.00000 -0.00632 -0.00633 3.10578 D30 -1.02765 -0.00001 0.00000 -0.00466 -0.00464 -1.03229 D31 1.58945 0.00013 0.00000 0.00084 0.00084 1.59029 D32 1.17155 0.00000 0.00000 -0.00201 -0.00203 1.16953 D33 -0.31091 -0.00009 0.00000 -0.00754 -0.00753 -0.31844 D34 -2.87391 -0.00009 0.00000 0.00186 0.00185 -2.87206 D35 -1.20572 0.00026 0.00000 0.00920 0.00921 -1.19652 D36 -1.62363 0.00013 0.00000 0.00635 0.00634 -1.61728 D37 -3.10609 0.00004 0.00000 0.00082 0.00084 -3.10525 D38 0.61410 0.00003 0.00000 0.01022 0.01022 0.62431 D39 -1.58538 -0.00014 0.00000 -0.00469 -0.00468 -1.59006 D40 0.31762 0.00001 0.00000 -0.00027 -0.00028 0.31734 D41 2.88014 0.00003 0.00000 -0.00695 -0.00694 2.87320 D42 1.20977 -0.00027 0.00000 -0.01306 -0.01306 1.19671 D43 3.11277 -0.00012 0.00000 -0.00864 -0.00866 3.10411 D44 -0.60790 -0.00010 0.00000 -0.01532 -0.01532 -0.62322 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.015405 0.001800 NO RMS Displacement 0.005048 0.001200 NO Predicted change in Energy=-3.658396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135604 2.095824 0.972937 2 1 0 1.526733 2.685220 1.635731 3 6 0 2.288212 2.529256 -0.337888 4 1 0 2.060383 3.552819 -0.578989 5 1 0 3.075123 2.107611 -0.935319 6 6 0 2.378627 0.769824 1.309070 7 1 0 2.219536 0.451195 2.324437 8 1 0 3.171489 0.244970 0.808708 9 6 0 1.008278 0.254586 -0.931341 10 1 0 1.617595 -0.334434 -1.594022 11 6 0 0.855571 -0.179066 0.379685 12 1 0 1.082969 -1.203042 0.620421 13 1 0 0.067634 0.241754 0.976316 14 6 0 0.764840 1.580238 -1.267292 15 1 0 0.923924 1.898951 -2.282599 16 1 0 -0.027611 2.105107 -0.766936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.389034 2.121166 0.000000 4 H 2.130016 2.437724 1.075973 0.000000 5 H 2.127035 3.056377 1.074215 1.801470 0.000000 6 C 1.389360 2.121597 2.411689 3.378033 2.704082 7 H 2.130352 2.438270 3.378022 4.251504 3.755230 8 H 2.127366 3.056797 2.704223 3.755279 2.553496 9 C 2.878766 3.573043 2.676666 3.479859 2.775890 10 H 3.572641 4.422428 3.198174 4.041916 2.919222 11 C 2.676855 3.198788 3.146805 4.037028 3.447396 12 H 3.480635 4.043063 4.037451 5.001213 4.165264 13 H 2.777424 2.921356 3.448299 4.165714 4.022531 14 C 2.676462 3.198282 2.021160 2.458306 2.392851 15 H 3.479288 4.041647 2.457736 2.632319 2.546833 16 H 2.776102 2.919816 2.393119 2.547727 3.107301 6 7 8 9 10 6 C 0.000000 7 H 1.076014 0.000000 8 H 1.074459 1.801716 0.000000 9 C 2.676334 3.479352 2.776210 0.000000 10 H 3.197890 4.041519 2.919488 1.075805 0.000000 11 C 2.020853 2.457578 2.393187 1.389303 2.121401 12 H 2.458692 2.632860 2.548354 2.130310 2.438045 13 H 2.393798 2.547936 3.108379 2.127001 3.056306 14 C 3.146223 4.036260 3.447416 1.389057 2.121299 15 H 4.036232 4.999939 4.164538 2.130012 2.437893 16 H 3.447139 4.164335 4.022065 2.127093 3.056490 11 12 13 14 15 11 C 0.000000 12 H 1.076192 0.000000 13 H 1.074198 1.801388 0.000000 14 C 2.411621 3.378063 2.703962 0.000000 15 H 3.377956 4.251491 3.755005 1.075981 0.000000 16 H 2.704107 3.755262 2.553446 1.074161 1.801431 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 -1.412262 -0.005552 -0.278480 2 1 0 -1.802609 -0.006988 -1.280994 3 6 0 -0.982367 1.201917 0.256894 4 1 0 -1.310204 2.120477 -0.197515 5 1 0 -0.828274 1.273429 1.317591 6 6 0 -0.972216 -1.209751 0.256857 7 1 0 -1.292223 -2.130989 -0.197810 8 1 0 -0.818160 -1.280047 1.317888 9 6 0 1.412065 0.005772 0.278605 10 1 0 1.801875 0.007388 1.281302 11 6 0 0.982236 -1.201990 -0.256859 12 1 0 1.310770 -2.120582 0.197502 13 1 0 0.829669 -1.273513 -1.317759 14 6 0 0.972349 1.209611 -0.257027 15 1 0 1.292275 2.130869 0.197578 16 1 0 0.818056 1.279907 -1.317722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918872 4.0329696 2.4723250 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 231.7672527769 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:\3rdyearcomplab\Hexadiene\Chair & Boat\pb1611chair_TSguess_Hess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000131 -0.000845 0.004486 Ang= -0.52 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) = -231.619321226 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 0.000087019 -0.000108838 -0.000004021 2 1 0.000053536 0.000008360 0.000041709 3 6 0.000006558 0.000146834 0.000013839 4 1 -0.000075217 -0.000012614 -0.000048039 5 1 0.000007214 0.000003769 -0.000010590 6 6 -0.000107654 -0.000152410 0.000026581 7 1 -0.000011820 -0.000006614 -0.000022317 8 1 -0.000123468 0.000069058 0.000090615 9 6 -0.000107190 0.000056580 0.000071741 10 1 -0.000053764 -0.000031658 -0.000049650 11 6 0.000142420 -0.000239059 0.000020254 12 1 0.000088280 0.000166696 0.000016269 13 1 0.000020700 0.000056880 0.000065960 14 6 0.000059288 -0.000015998 -0.000247920 15 1 0.000043135 0.000036943 0.000004931 16 1 -0.000029037 0.000022071 0.000030638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247920 RMS 0.000083827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140119 RMS 0.000040500 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 --- -0.05383 0.00765 0.01030 0.01213 0.01371 Eigenvalues --- 0.01525 0.02005 0.02290 0.02455 0.02657 Eigenvalues --- 0.02919 0.03550 0.03799 0.04935 0.05072 Eigenvalues --- 0.05884 0.06103 0.06359 0.06701 0.07049 Eigenvalues --- 0.07231 0.08329 0.09337 0.10967 0.12842 Eigenvalues --- 0.13246 0.14424 0.17343 0.29449 0.32740 Eigenvalues --- 0.36753 0.37672 0.39747 0.40420 0.40784 Eigenvalues --- 0.40794 0.40830 0.40908 0.41014 0.41979 Eigenvalues --- 0.45488 0.51328 Eigenvectors required to have negative eigenvalues: R6 R9 A25 D24 A17 1 0.53162 -0.40421 0.16041 -0.15457 0.14948 R3 R15 R14 R2 D37 1 0.14421 -0.14393 0.14363 -0.14277 -0.14117 RFO step: Lambda0=7.041784680D-08 Lambda=-2.61049252D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097989 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00000 0.00000 0.00004 0.00004 2.03306 R2 2.62489 0.00014 0.00000 0.00054 0.00054 2.62544 R3 2.62551 0.00003 0.00000 -0.00019 -0.00019 2.62532 R4 2.03329 0.00001 0.00000 0.00003 0.00003 2.03332 R5 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R6 3.81944 0.00004 0.00000 -0.00199 -0.00199 3.81745 R7 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R8 2.03043 -0.00011 0.00000 -0.00035 -0.00035 2.03009 R9 3.81886 -0.00002 0.00000 -0.00135 -0.00135 3.81751 R10 4.52362 -0.00004 0.00000 -0.00390 -0.00390 4.51972 R11 4.52247 -0.00003 0.00000 -0.00171 -0.00171 4.52076 R12 4.81569 -0.00009 0.00000 -0.00538 -0.00538 4.81031 R13 2.03298 0.00002 0.00000 0.00009 0.00009 2.03307 R14 2.62540 0.00013 0.00000 -0.00002 -0.00002 2.62538 R15 2.62494 0.00008 0.00000 0.00046 0.00046 2.62540 R16 2.03371 -0.00010 0.00000 -0.00024 -0.00024 2.03346 R17 2.02994 0.00006 0.00000 0.00007 0.00007 2.03001 R18 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R19 2.02987 0.00005 0.00000 0.00016 0.00016 2.03003 A1 2.06306 0.00000 0.00000 -0.00018 -0.00018 2.06288 A2 2.06328 -0.00005 0.00000 -0.00038 -0.00038 2.06290 A3 2.10238 0.00005 0.00000 0.00051 0.00051 2.10289 A4 2.07720 0.00005 0.00000 0.00000 0.00000 2.07720 A5 2.07470 -0.00003 0.00000 -0.00019 -0.00019 2.07451 A6 1.77688 0.00002 0.00000 0.00082 0.00082 1.77770 A7 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98650 A8 1.75589 -0.00006 0.00000 -0.00078 -0.00078 1.75511 A9 1.68312 -0.00001 0.00000 0.00035 0.00035 1.68347 A10 2.07722 0.00003 0.00000 -0.00015 -0.00015 2.07707 A11 2.07443 -0.00004 0.00000 -0.00010 -0.00010 2.07433 A12 1.77730 -0.00001 0.00000 0.00049 0.00049 1.77779 A13 1.57884 0.00000 0.00000 0.00086 0.00085 1.57969 A14 1.98657 0.00000 0.00000 -0.00010 -0.00010 1.98647 A15 1.75534 0.00000 0.00000 0.00030 0.00030 1.75564 A16 1.49383 -0.00001 0.00000 -0.00058 -0.00058 1.49325 A17 2.14111 0.00005 0.00000 0.00024 0.00024 2.14135 A18 1.27365 -0.00002 0.00000 0.00046 0.00046 1.27411 A19 2.06308 -0.00002 0.00000 -0.00013 -0.00013 2.06294 A20 2.06327 -0.00004 0.00000 -0.00037 -0.00037 2.06290 A21 2.10233 0.00005 0.00000 0.00057 0.00057 2.10290 A22 1.77683 0.00003 0.00000 0.00087 0.00087 1.77771 A23 1.75650 -0.00004 0.00000 -0.00161 -0.00161 1.75489 A24 1.57829 0.00004 0.00000 0.00121 0.00121 1.57950 A25 2.14224 -0.00006 0.00000 -0.00160 -0.00160 2.14064 A26 2.07699 0.00003 0.00000 0.00031 0.00031 2.07731 A27 2.07427 0.00000 0.00000 0.00066 0.00066 2.07493 A28 1.98613 -0.00001 0.00000 0.00028 0.00028 1.98641 A29 1.77706 -0.00002 0.00000 0.00055 0.00055 1.77761 A30 1.75523 0.00000 0.00000 -0.00003 -0.00003 1.75520 A31 1.68345 -0.00002 0.00000 0.00016 0.00016 1.68360 A32 2.07715 0.00005 0.00000 0.00001 0.00001 2.07716 A33 2.07483 -0.00003 0.00000 -0.00031 -0.00031 2.07452 A34 1.98655 0.00000 0.00000 -0.00009 -0.00009 1.98646 D1 0.31730 -0.00004 0.00000 -0.00147 -0.00147 0.31583 D2 2.87301 0.00000 0.00000 -0.00193 -0.00193 2.87108 D3 -1.59081 -0.00001 0.00000 -0.00107 -0.00107 -1.59188 D4 3.10426 -0.00005 0.00000 -0.00170 -0.00170 3.10256 D5 -0.62322 -0.00001 0.00000 -0.00215 -0.00215 -0.62537 D6 1.19616 -0.00002 0.00000 -0.00129 -0.00129 1.19486 D7 -0.31712 0.00002 0.00000 0.00085 0.00085 -0.31627 D8 -2.87240 0.00004 0.00000 0.00152 0.00152 -2.87088 D9 1.59061 0.00002 0.00000 0.00147 0.00147 1.59208 D10 1.17011 0.00000 0.00000 0.00067 0.00067 1.17078 D11 -3.10404 0.00002 0.00000 0.00103 0.00103 -3.10300 D12 0.62387 0.00004 0.00000 0.00170 0.00170 0.62558 D13 -1.19631 0.00003 0.00000 0.00166 0.00166 -1.19465 D14 -1.61681 0.00000 0.00000 0.00085 0.00085 -1.61595 D15 -0.96102 0.00008 0.00000 0.00109 0.00109 -0.95993 D16 -3.10591 0.00002 0.00000 0.00090 0.00090 -3.10501 D17 1.15691 0.00003 0.00000 0.00096 0.00096 1.15787 D18 -3.10615 0.00004 0.00000 0.00108 0.00108 -3.10507 D19 1.03214 -0.00002 0.00000 0.00089 0.00089 1.03303 D20 -0.98822 -0.00001 0.00000 0.00095 0.00095 -0.98727 D21 1.15662 0.00005 0.00000 0.00121 0.00121 1.15783 D22 -0.98828 0.00000 0.00000 0.00102 0.00102 -0.98726 D23 -3.00864 0.00000 0.00000 0.00108 0.00108 -3.00756 D24 -2.24436 0.00001 0.00000 -0.00060 -0.00060 -2.24496 D25 1.45455 0.00002 0.00000 0.00005 0.00005 1.45460 D26 -0.30063 0.00000 0.00000 0.00075 0.00075 -0.29987 D27 0.96068 -0.00005 0.00000 -0.00119 -0.00119 0.95949 D28 3.10580 -0.00001 0.00000 -0.00114 -0.00114 3.10466 D29 3.10578 -0.00002 0.00000 -0.00107 -0.00107 3.10471 D30 -1.03229 0.00002 0.00000 -0.00102 -0.00102 -1.03331 D31 1.59029 0.00001 0.00000 0.00182 0.00182 1.59212 D32 1.16953 0.00003 0.00000 0.00149 0.00149 1.17102 D33 -0.31844 0.00003 0.00000 0.00308 0.00308 -0.31536 D34 -2.87206 -0.00001 0.00000 0.00068 0.00068 -2.87138 D35 -1.19652 0.00002 0.00000 0.00170 0.00170 -1.19481 D36 -1.61728 0.00004 0.00000 0.00137 0.00137 -1.61591 D37 -3.10525 0.00004 0.00000 0.00296 0.00296 -3.10229 D38 0.62431 0.00000 0.00000 0.00056 0.00056 0.62487 D39 -1.59006 -0.00005 0.00000 -0.00186 -0.00186 -1.59192 D40 0.31734 -0.00004 0.00000 -0.00154 -0.00154 0.31581 D41 2.87320 0.00000 0.00000 -0.00228 -0.00228 2.87092 D42 1.19671 -0.00006 0.00000 -0.00169 -0.00169 1.19502 D43 3.10411 -0.00005 0.00000 -0.00137 -0.00137 3.10274 D44 -0.62322 0.00000 0.00000 -0.00211 -0.00211 -0.62533 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003953 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-1.270039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135881 2.095478 0.973048 2 1 0 1.527908 2.685299 1.636325 3 6 0 2.287662 2.529092 -0.338117 4 1 0 2.058957 3.552492 -0.579151 5 1 0 3.074999 2.108215 -0.935583 6 6 0 2.377921 0.769456 1.309379 7 1 0 2.218401 0.451234 2.324782 8 1 0 3.170798 0.244356 0.809696 9 6 0 1.007694 0.254646 -0.931533 10 1 0 1.615660 -0.335009 -1.594964 11 6 0 0.855935 -0.179180 0.379534 12 1 0 1.085061 -1.202557 0.620601 13 1 0 0.068909 0.241523 0.977514 14 6 0 0.765401 1.580709 -1.267699 15 1 0 0.925115 1.899255 -2.282970 16 1 0 -0.027393 2.105802 -0.767941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389321 2.121332 0.000000 4 H 2.130288 2.437697 1.075988 0.000000 5 H 2.127199 3.056342 1.074245 1.801478 0.000000 6 C 1.389258 2.121290 2.412200 3.378398 2.705189 7 H 2.130149 2.437581 3.378362 4.251594 3.756239 8 H 2.127062 3.056240 2.705073 3.756175 2.555219 9 C 2.879044 3.573876 2.676484 3.479241 2.776596 10 H 3.573875 4.423934 3.199114 4.042407 2.921266 11 C 2.676676 3.199424 3.146364 4.036300 3.447602 12 H 3.479293 4.042677 4.036161 4.999837 4.164465 13 H 2.776607 2.921430 3.447713 4.164855 4.022569 14 C 2.676592 3.199201 2.020107 2.456687 2.392239 15 H 3.479384 4.042536 2.456763 2.630930 2.545803 16 H 2.776851 2.921519 2.392363 2.545861 3.106918 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074275 1.801484 0.000000 9 C 2.676609 3.479662 2.776869 0.000000 10 H 3.199389 4.043005 2.921730 1.075852 0.000000 11 C 2.020140 2.457179 2.392283 1.389292 2.121346 12 H 2.456571 2.631296 2.545509 2.130386 2.437807 13 H 2.391733 2.545472 3.106427 2.127428 3.056546 14 C 3.146376 4.036439 3.447803 1.389301 2.121325 15 H 4.036342 5.000074 4.164897 2.130244 2.437650 16 H 3.447697 4.164868 4.022728 2.127192 3.056329 11 12 13 14 15 11 C 0.000000 12 H 1.076063 0.000000 13 H 1.074235 1.801477 0.000000 14 C 2.412215 3.378524 2.705458 0.000000 15 H 3.378403 4.251769 3.756584 1.075991 0.000000 16 H 2.705200 3.756440 2.555665 1.074244 1.801456 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 -1.412488 0.001130 -0.277698 2 1 0 -1.804201 0.001547 -1.279705 3 6 0 -0.975847 1.206857 0.256885 4 1 0 -1.298705 2.126889 -0.198148 5 1 0 -0.821715 1.278209 1.317618 6 6 0 -0.977824 -1.205342 0.256652 7 1 0 -1.302582 -2.124704 -0.198391 8 1 0 -0.824038 -1.277009 1.317444 9 6 0 1.412470 -0.001064 0.277734 10 1 0 1.804181 -0.001255 1.279741 11 6 0 0.975998 -1.206880 -0.256712 12 1 0 1.298586 -2.126934 0.198646 13 1 0 0.821489 -1.278722 -1.317347 14 6 0 0.977827 1.205334 -0.256912 15 1 0 1.302211 2.124834 0.198117 16 1 0 0.823955 1.276942 -1.317664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910111 4.0343114 2.4720254 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 231.7685624034 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:\3rdyearcomplab\Hexadiene\Chair & Boat\pb1611chair_TSguess_Hess1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000001 -0.000156 0.002451 Ang= 0.28 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) = -231.619322361 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 -0.000047227 0.000020070 -0.000030147 2 1 0.000004241 0.000003912 0.000000139 3 6 -0.000010567 0.000009970 0.000019902 4 1 0.000010260 0.000009746 0.000015814 5 1 -0.000010087 0.000003361 -0.000018152 6 6 0.000124309 0.000038136 0.000014748 7 1 -0.000025057 -0.000014641 -0.000005029 8 1 -0.000032641 -0.000026184 0.000010813 9 6 -0.000018458 -0.000010829 0.000041366 10 1 -0.000003906 -0.000001860 0.000008742 11 6 0.000050277 -0.000062951 0.000033031 12 1 -0.000030781 0.000038088 -0.000045805 13 1 -0.000026717 -0.000003525 -0.000030237 14 6 0.000002286 -0.000014890 -0.000014444 15 1 -0.000001257 -0.000010390 -0.000006237 16 1 0.000015327 0.000021986 0.000005493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124309 RMS 0.000029668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051561 RMS 0.000013162 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 --- -0.05392 0.00774 0.00813 0.01210 0.01343 Eigenvalues --- 0.01554 0.01998 0.02398 0.02471 0.02682 Eigenvalues --- 0.03013 0.03558 0.03887 0.04917 0.05072 Eigenvalues --- 0.05883 0.06102 0.06333 0.06688 0.07048 Eigenvalues --- 0.07236 0.08325 0.09340 0.11014 0.12843 Eigenvalues --- 0.13257 0.14405 0.17339 0.29449 0.32732 Eigenvalues --- 0.36751 0.37673 0.39747 0.40420 0.40784 Eigenvalues --- 0.40794 0.40830 0.40908 0.41013 0.41984 Eigenvalues --- 0.45541 0.51297 Eigenvectors required to have negative eigenvalues: R6 R9 A25 D24 A17 1 0.53367 -0.40267 0.15953 -0.15419 0.14943 R15 R14 R3 R2 D37 1 -0.14406 0.14398 0.14385 -0.14271 -0.14101 RFO step: Lambda0=1.396588435D-10 Lambda=-3.11533494D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033383 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62544 -0.00001 0.00000 -0.00003 -0.00003 2.62541 R3 2.62532 0.00004 0.00000 0.00002 0.00002 2.62533 R4 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R5 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R6 3.81745 0.00000 0.00000 0.00018 0.00018 3.81763 R7 2.03333 0.00000 0.00000 0.00002 0.00002 2.03335 R8 2.03009 -0.00001 0.00000 -0.00009 -0.00009 2.03000 R9 3.81751 0.00001 0.00000 0.00027 0.00027 3.81778 R10 4.51972 0.00002 0.00000 0.00091 0.00091 4.52063 R11 4.52076 -0.00001 0.00000 -0.00065 -0.00065 4.52011 R12 4.81031 0.00000 0.00000 -0.00025 -0.00025 4.81006 R13 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R14 2.62538 -0.00004 0.00000 -0.00010 -0.00010 2.62528 R15 2.62540 0.00001 0.00000 0.00001 0.00001 2.62541 R16 2.03346 -0.00005 0.00000 -0.00015 -0.00015 2.03331 R17 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R18 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06288 0.00000 0.00000 -0.00010 -0.00010 2.06278 A2 2.06290 0.00001 0.00000 -0.00007 -0.00007 2.06283 A3 2.10289 0.00000 0.00000 0.00032 0.00032 2.10321 A4 2.07720 0.00000 0.00000 -0.00028 -0.00028 2.07692 A5 2.07451 0.00001 0.00000 0.00032 0.00032 2.07483 A6 1.77770 -0.00001 0.00000 -0.00005 -0.00005 1.77765 A7 1.98650 0.00000 0.00000 -0.00004 -0.00004 1.98646 A8 1.75511 0.00002 0.00000 0.00036 0.00036 1.75547 A9 1.68347 -0.00001 0.00000 -0.00028 -0.00028 1.68318 A10 2.07707 0.00000 0.00000 0.00004 0.00004 2.07711 A11 2.07433 0.00003 0.00000 0.00060 0.00060 2.07494 A12 1.77779 0.00000 0.00000 -0.00017 -0.00017 1.77762 A13 1.57969 -0.00001 0.00000 -0.00015 -0.00015 1.57954 A14 1.98647 -0.00002 0.00000 -0.00002 -0.00002 1.98645 A15 1.75564 -0.00002 0.00000 -0.00047 -0.00047 1.75517 A16 1.49325 0.00000 0.00000 -0.00039 -0.00039 1.49287 A17 2.14135 -0.00001 0.00000 -0.00064 -0.00064 2.14071 A18 1.27411 0.00001 0.00000 0.00064 0.00064 1.27474 A19 2.06294 -0.00001 0.00000 -0.00009 -0.00009 2.06285 A20 2.06290 0.00000 0.00000 -0.00012 -0.00012 2.06278 A21 2.10290 0.00001 0.00000 0.00029 0.00029 2.10319 A22 1.77771 0.00000 0.00000 0.00002 0.00002 1.77773 A23 1.75489 0.00003 0.00000 0.00054 0.00054 1.75543 A24 1.57950 0.00001 0.00000 0.00020 0.00020 1.57970 A25 2.14064 0.00001 0.00000 0.00045 0.00045 2.14109 A26 2.07731 -0.00001 0.00000 -0.00033 -0.00033 2.07698 A27 2.07493 -0.00003 0.00000 -0.00035 -0.00035 2.07458 A28 1.98641 0.00002 0.00000 0.00016 0.00016 1.98657 A29 1.77761 0.00002 0.00000 0.00012 0.00012 1.77772 A30 1.75520 0.00000 0.00000 0.00024 0.00024 1.75544 A31 1.68360 -0.00002 0.00000 -0.00050 -0.00050 1.68311 A32 2.07716 0.00000 0.00000 -0.00026 -0.00026 2.07690 A33 2.07452 0.00000 0.00000 0.00033 0.00033 2.07485 A34 1.98646 0.00000 0.00000 0.00000 0.00000 1.98647 D1 0.31583 0.00001 0.00000 -0.00021 -0.00021 0.31562 D2 2.87108 0.00001 0.00000 -0.00024 -0.00024 2.87084 D3 -1.59188 -0.00001 0.00000 -0.00049 -0.00049 -1.59237 D4 3.10256 0.00001 0.00000 0.00023 0.00023 3.10280 D5 -0.62537 0.00001 0.00000 0.00021 0.00021 -0.62516 D6 1.19486 0.00000 0.00000 -0.00005 -0.00005 1.19481 D7 -0.31627 0.00002 0.00000 0.00098 0.00098 -0.31529 D8 -2.87088 -0.00001 0.00000 -0.00016 -0.00017 -2.87104 D9 1.59208 0.00000 0.00000 0.00032 0.00032 1.59240 D10 1.17078 0.00001 0.00000 0.00045 0.00045 1.17123 D11 -3.10300 0.00001 0.00000 0.00054 0.00054 -3.10246 D12 0.62558 -0.00001 0.00000 -0.00060 -0.00060 0.62497 D13 -1.19465 -0.00001 0.00000 -0.00012 -0.00012 -1.19478 D14 -1.61595 0.00000 0.00000 0.00001 0.00001 -1.61594 D15 -0.95993 0.00001 0.00000 0.00053 0.00053 -0.95940 D16 -3.10501 0.00001 0.00000 0.00068 0.00068 -3.10433 D17 1.15787 0.00001 0.00000 0.00076 0.00076 1.15862 D18 -3.10507 0.00001 0.00000 0.00073 0.00073 -3.10434 D19 1.03303 0.00001 0.00000 0.00087 0.00087 1.03391 D20 -0.98727 0.00001 0.00000 0.00095 0.00095 -0.98632 D21 1.15783 0.00001 0.00000 0.00077 0.00077 1.15860 D22 -0.98726 0.00001 0.00000 0.00092 0.00092 -0.98634 D23 -3.00756 0.00001 0.00000 0.00099 0.00099 -3.00657 D24 -2.24496 0.00002 0.00000 0.00063 0.00063 -2.24433 D25 1.45460 -0.00001 0.00000 -0.00047 -0.00047 1.45413 D26 -0.29987 0.00002 0.00000 0.00041 0.00041 -0.29946 D27 0.95949 0.00000 0.00000 -0.00011 -0.00011 0.95939 D28 3.10466 0.00000 0.00000 -0.00025 -0.00025 3.10441 D29 3.10471 0.00000 0.00000 -0.00029 -0.00029 3.10442 D30 -1.03331 -0.00001 0.00000 -0.00044 -0.00044 -1.03375 D31 1.59212 0.00001 0.00000 0.00036 0.00036 1.59247 D32 1.17102 0.00001 0.00000 0.00018 0.00018 1.17120 D33 -0.31536 -0.00001 0.00000 -0.00018 -0.00018 -0.31554 D34 -2.87138 0.00001 0.00000 0.00072 0.00072 -2.87066 D35 -1.19481 0.00001 0.00000 0.00015 0.00015 -1.19467 D36 -1.61591 0.00000 0.00000 -0.00003 -0.00003 -1.61594 D37 -3.10229 -0.00002 0.00000 -0.00039 -0.00039 -3.10268 D38 0.62487 0.00001 0.00000 0.00051 0.00051 0.62538 D39 -1.59192 0.00000 0.00000 -0.00054 -0.00054 -1.59246 D40 0.31581 0.00001 0.00000 -0.00028 -0.00028 0.31553 D41 2.87092 0.00001 0.00000 -0.00014 -0.00014 2.87078 D42 1.19502 0.00000 0.00000 -0.00033 -0.00033 1.19469 D43 3.10274 0.00001 0.00000 -0.00006 -0.00006 3.10268 D44 -0.62533 0.00001 0.00000 0.00007 0.00007 -0.62525 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.556950D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0201 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0201 -DE/DX = 0.0 ! ! R10 R(6,13) 2.3917 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R12 R(8,12) 2.5455 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0761 -DE/DX = -0.0001 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1942 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1956 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4868 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0151 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8604 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8546 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8182 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5605 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4555 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0072 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8505 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.86 -DE/DX = 0.0 ! ! A13 A(1,6,13) 90.5097 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5908 -DE/DX = 0.0 ! ! A16 A(7,6,13) 85.557 -DE/DX = 0.0 ! ! A17 A(8,6,13) 122.6904 -DE/DX = 0.0 ! ! A18 A(6,8,12) 73.0009 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1979 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1952 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.487 -DE/DX = 0.0 ! ! A22 A(6,11,9) 101.855 -DE/DX = 0.0 ! ! A23 A(6,11,12) 100.5479 -DE/DX = 0.0 ! ! A24 A(8,11,9) 90.4987 -DE/DX = 0.0 ! ! A25 A(8,11,13) 122.6496 -DE/DX = 0.0 ! ! A26 A(9,11,12) 119.0209 -DE/DX = 0.0 ! ! A27 A(9,11,13) 118.8849 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.8129 -DE/DX = 0.0 ! ! A29 A(3,14,9) 101.8493 -DE/DX = 0.0 ! ! A30 A(3,14,15) 100.5653 -DE/DX = 0.0 ! ! A31 A(3,14,16) 96.4634 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0124 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8614 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.816 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0955 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5005 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2078 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7639 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8311 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4605 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.1209 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4891 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2196 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 67.0808 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.789 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.8428 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4485 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) -92.5873 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) -54.9998 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -177.9042 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 66.3408 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) -177.9072 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 59.1884 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -56.5665 -DE/DX = 0.0 ! ! D21 D(5,3,14,9) 66.3387 -DE/DX = 0.0 ! ! D22 D(5,3,14,15) -56.5657 -DE/DX = 0.0 ! ! D23 D(5,3,14,16) -172.3206 -DE/DX = 0.0 ! ! D24 D(1,6,8,12) -128.6268 -DE/DX = 0.0 ! ! D25 D(7,6,8,12) 83.3425 -DE/DX = 0.0 ! ! D26 D(13,6,8,12) -17.1816 -DE/DX = 0.0 ! ! D27 D(1,6,11,9) 54.9748 -DE/DX = 0.0 ! ! D28 D(1,6,11,12) 177.884 -DE/DX = 0.0 ! ! D29 D(7,6,11,9) 177.8868 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) -59.2041 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2216 -DE/DX = 0.0 ! ! D32 D(10,9,11,8) 67.0943 -DE/DX = 0.0 ! ! D33 D(10,9,11,12) -18.0691 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) -164.518 -DE/DX = 0.0 ! ! D35 D(14,9,11,6) -68.4577 -DE/DX = 0.0 ! ! D36 D(14,9,11,8) -92.585 -DE/DX = 0.0 ! ! D37 D(14,9,11,12) -177.7484 -DE/DX = 0.0 ! ! D38 D(14,9,11,13) 35.8027 -DE/DX = 0.0 ! ! D39 D(10,9,14,3) -91.2103 -DE/DX = 0.0 ! ! D40 D(10,9,14,15) 18.0943 -DE/DX = 0.0 ! ! D41 D(10,9,14,16) 164.4915 -DE/DX = 0.0 ! ! D42 D(11,9,14,3) 68.4695 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) 177.7741 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) -35.8287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135881 2.095478 0.973048 2 1 0 1.527908 2.685299 1.636325 3 6 0 2.287662 2.529092 -0.338117 4 1 0 2.058957 3.552492 -0.579151 5 1 0 3.074999 2.108215 -0.935583 6 6 0 2.377921 0.769456 1.309379 7 1 0 2.218401 0.451234 2.324782 8 1 0 3.170798 0.244356 0.809696 9 6 0 1.007694 0.254646 -0.931533 10 1 0 1.615660 -0.335009 -1.594964 11 6 0 0.855935 -0.179180 0.379534 12 1 0 1.085061 -1.202557 0.620601 13 1 0 0.068909 0.241523 0.977514 14 6 0 0.765401 1.580709 -1.267699 15 1 0 0.925115 1.899255 -2.282970 16 1 0 -0.027393 2.105802 -0.767941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389321 2.121332 0.000000 4 H 2.130288 2.437697 1.075988 0.000000 5 H 2.127199 3.056342 1.074245 1.801478 0.000000 6 C 1.389258 2.121290 2.412200 3.378398 2.705189 7 H 2.130149 2.437581 3.378362 4.251594 3.756239 8 H 2.127062 3.056240 2.705073 3.756175 2.555219 9 C 2.879044 3.573876 2.676484 3.479241 2.776596 10 H 3.573875 4.423934 3.199114 4.042407 2.921266 11 C 2.676676 3.199424 3.146364 4.036300 3.447602 12 H 3.479293 4.042677 4.036161 4.999837 4.164465 13 H 2.776607 2.921430 3.447713 4.164855 4.022569 14 C 2.676592 3.199201 2.020107 2.456687 2.392239 15 H 3.479384 4.042536 2.456763 2.630930 2.545803 16 H 2.776851 2.921519 2.392363 2.545861 3.106918 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074275 1.801484 0.000000 9 C 2.676609 3.479662 2.776869 0.000000 10 H 3.199389 4.043005 2.921730 1.075852 0.000000 11 C 2.020140 2.457179 2.392283 1.389292 2.121346 12 H 2.456571 2.631296 2.545509 2.130386 2.437807 13 H 2.391733 2.545472 3.106427 2.127428 3.056546 14 C 3.146376 4.036439 3.447803 1.389301 2.121325 15 H 4.036342 5.000074 4.164897 2.130244 2.437650 16 H 3.447697 4.164868 4.022728 2.127192 3.056329 11 12 13 14 15 11 C 0.000000 12 H 1.076063 0.000000 13 H 1.074235 1.801477 0.000000 14 C 2.412215 3.378524 2.705458 0.000000 15 H 3.378403 4.251769 3.756584 1.075991 0.000000 16 H 2.705200 3.756440 2.555665 1.074244 1.801456 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 -1.412488 0.001130 -0.277698 2 1 0 -1.804201 0.001547 -1.279705 3 6 0 -0.975847 1.206857 0.256885 4 1 0 -1.298705 2.126889 -0.198148 5 1 0 -0.821715 1.278209 1.317618 6 6 0 -0.977824 -1.205342 0.256652 7 1 0 -1.302582 -2.124704 -0.198391 8 1 0 -0.824038 -1.277009 1.317444 9 6 0 1.412470 -0.001064 0.277734 10 1 0 1.804181 -0.001255 1.279741 11 6 0 0.975998 -1.206880 -0.256712 12 1 0 1.298586 -2.126934 0.198646 13 1 0 0.821489 -1.278722 -1.317347 14 6 0 0.977827 1.205334 -0.256912 15 1 0 1.302211 2.124834 0.198117 16 1 0 0.823955 1.276942 -1.317664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910111 4.0343114 2.4720254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03224 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65471 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50794 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47901 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14409 0.20688 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32780 0.33094 0.34111 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41866 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57349 0.88003 0.88849 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98261 1.06961 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12124 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28945 1.29570 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34289 1.38374 1.40629 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45978 1.48864 1.61257 1.62737 1.67686 Alpha virt. eigenvalues -- 1.77715 1.95861 2.00065 2.28238 2.30833 Alpha virt. eigenvalues -- 2.75452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303840 0.407682 0.438436 -0.044456 -0.049747 0.438440 2 H 0.407682 0.468759 -0.042373 -0.002376 0.002275 -0.042379 3 C 0.438436 -0.042373 5.373304 0.387633 0.397082 -0.112919 4 H -0.044456 -0.002376 0.387633 0.471733 -0.024074 0.003387 5 H -0.049747 0.002275 0.397082 -0.024074 0.474434 0.000553 6 C 0.438440 -0.042379 -0.112919 0.003387 0.000553 5.373416 7 H -0.044472 -0.002379 0.003388 -0.000062 -0.000042 0.387649 8 H -0.049769 0.002276 0.000551 -0.000042 0.001859 0.397086 9 C -0.052666 0.000010 -0.055867 0.001085 -0.006394 -0.055849 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055840 0.000216 -0.018459 0.000187 0.000461 0.093256 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010569 13 H -0.006395 0.000398 0.000461 -0.000011 -0.000005 -0.021036 14 C -0.055845 0.000216 0.093357 -0.010570 -0.021015 -0.018456 15 H 0.001084 -0.000016 -0.010570 -0.000293 -0.000563 0.000187 16 H -0.006389 0.000398 -0.021005 -0.000563 0.000959 0.000460 7 8 9 10 11 12 1 C -0.044472 -0.049769 -0.052666 0.000010 -0.055840 0.001085 2 H -0.002379 0.002276 0.000010 0.000004 0.000216 -0.000016 3 C 0.003388 0.000551 -0.055867 0.000217 -0.018459 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001859 -0.006394 0.000398 0.000461 -0.000011 6 C 0.387649 0.397086 -0.055849 0.000216 0.093256 -0.010569 7 H 0.471760 -0.024078 0.001083 -0.000016 -0.010553 -0.000293 8 H -0.024078 0.474467 -0.006392 0.000398 -0.021015 -0.000565 9 C 0.001083 -0.006392 5.303807 0.407686 0.438517 -0.044452 10 H -0.000016 0.000398 0.407686 0.468696 -0.042360 -0.002375 11 C -0.010553 -0.021015 0.438517 -0.042360 5.373245 0.387628 12 H -0.000293 -0.000565 -0.044452 -0.002375 0.387628 0.471748 13 H -0.000564 0.000960 -0.049706 0.002272 0.397085 -0.024077 14 C 0.000187 0.000461 0.438395 -0.042367 -0.112912 0.003385 15 H 0.000000 -0.000011 -0.044463 -0.002377 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049746 0.002274 0.000553 -0.000042 13 14 15 16 1 C -0.006395 -0.055845 0.001084 -0.006389 2 H 0.000398 0.000216 -0.000016 0.000398 3 C 0.000461 0.093357 -0.010570 -0.021005 4 H -0.000011 -0.010570 -0.000293 -0.000563 5 H -0.000005 -0.021015 -0.000563 0.000959 6 C -0.021036 -0.018456 0.000187 0.000460 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000960 0.000461 -0.000011 -0.000005 9 C -0.049706 0.438395 -0.044463 -0.049746 10 H 0.002272 -0.042367 -0.002377 0.002274 11 C 0.397085 -0.112912 0.003387 0.000553 12 H -0.024077 0.003385 -0.000062 -0.000042 13 H 0.474374 0.000557 -0.000042 0.001856 14 C 0.000557 5.373291 0.387636 0.397084 15 H -0.000042 0.387636 0.471741 -0.024075 16 H 0.001856 0.397084 -0.024075 0.474413 Mulliken charges: 1 1 C -0.224997 2 H 0.207306 3 C -0.433422 4 H 0.218438 5 H 0.223829 6 C -0.433442 7 H 0.218403 8 H 0.223818 9 C -0.225047 10 H 0.207340 11 C -0.433396 12 H 0.218429 13 H 0.223872 14 C -0.433405 15 H 0.218437 16 H 0.223838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017691 3 C 0.008845 6 C 0.008779 9 C -0.017707 11 C 0.008905 14 C 0.008869 Electronic spatial extent (au): = 569.8293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6418 ZZ= -36.8767 XY= 0.0086 XZ= 2.0245 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4120 YY= 3.3234 ZZ= 2.0886 XY= 0.0086 XZ= 2.0245 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0009 ZZZ= 0.0001 XYY= -0.0013 XXY= 0.0014 XXZ= 0.0012 XZZ= 0.0000 YZZ= -0.0001 YYZ= -0.0009 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5906 YYYY= -308.1788 ZZZZ= -86.5036 XXXY= 0.0599 XXXZ= 13.2306 YYYX= 0.0202 YYYZ= -0.0101 ZZZX= 2.6539 ZZZY= -0.0010 XXYY= -111.4717 XXZZ= -73.4540 YYZZ= -68.8278 XXYZ= -0.0054 YYXZ= 4.0235 ZZXY= 0.0033 N-N= 2.317685624034D+02 E-N=-1.001877905056D+03 KE= 2.312268354790D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RHF|3-21G|C6H10|PB1611|07-Feb-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,2.1358806579,2.0954784022,0.9730477707|H,1.52790820 7,2.6852991942,1.636324969|C,2.2876620213,2.5290921713,-0.3381171884|H ,2.0589567185,3.5524920647,-0.5791508161|H,3.0749985658,2.1082150069,- 0.935583412|C,2.3779213113,0.7694561731,1.3093785602|H,2.2184008993,0. 4512336749,2.3247823011|H,3.1707981117,0.2443562578,0.8096958025|C,1.0 076939119,0.2546459242,-0.9315329078|H,1.6156603373,-0.3350092256,-1.5 949642561|C,0.8559345152,-0.1791804003,0.3795340474|H,1.0850610286,-1. 2025570794,0.6206006888|H,0.0689085641,0.2415228732,0.9775142168|C,0.7 654006355,1.5807091434,-1.26769851|H,0.9251149098,1.8992546229,-2.2829 700718|H,-0.0273926753,2.1058016766,-0.7679412944||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6193224|RMSD=9.122e-009|RMSF=2.967e-005|Dipole =0.0000304,0.0001162,-0.0000277|Quadrupole=-1.6039385,0.7927854,0.8111 531,-2.2607365,-2.1905318,-1.6673911|PG=C01 [X(C6H10)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 07 17:40:18 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearcomplab\Hexadiene\Chair & Boat\pb1611chair_TSguess_Hess1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1358806579,2.0954784022,0.9730477707 H,0,1.527908207,2.6852991942,1.636324969 C,0,2.2876620213,2.5290921713,-0.3381171884 H,0,2.0589567185,3.5524920647,-0.5791508161 H,0,3.0749985658,2.1082150069,-0.935583412 C,0,2.3779213113,0.7694561731,1.3093785602 H,0,2.2184008993,0.4512336749,2.3247823011 H,0,3.1707981117,0.2443562578,0.8096958025 C,0,1.0076939119,0.2546459242,-0.9315329078 H,0,1.6156603373,-0.3350092256,-1.5949642561 C,0,0.8559345152,-0.1791804003,0.3795340474 H,0,1.0850610286,-1.2025570794,0.6206006888 H,0,0.0689085641,0.2415228732,0.9775142168 C,0,0.7654006355,1.5807091434,-1.26769851 H,0,0.9251149098,1.8992546229,-2.2829700718 H,0,-0.0273926753,2.1058016766,-0.7679412944 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0201 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0201 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.3917 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.3923 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.5455 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0761 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1942 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1956 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4868 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0151 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8604 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8546 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8182 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5605 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4555 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0072 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8505 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.86 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 90.5097 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 100.5908 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 85.557 calculate D2E/DX2 analytically ! ! A17 A(8,6,13) 122.6904 calculate D2E/DX2 analytically ! ! A18 A(6,8,12) 73.0009 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.1979 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.1952 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 120.487 calculate D2E/DX2 analytically ! ! A22 A(6,11,9) 101.855 calculate D2E/DX2 analytically ! ! A23 A(6,11,12) 100.5479 calculate D2E/DX2 analytically ! ! A24 A(8,11,9) 90.4987 calculate D2E/DX2 analytically ! ! A25 A(8,11,13) 122.6496 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 119.0209 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 118.8849 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 113.8129 calculate D2E/DX2 analytically ! ! A29 A(3,14,9) 101.8493 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 100.5653 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 96.4634 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 119.0124 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 118.8614 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.816 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0955 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5005 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2078 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7639 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8311 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4605 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.1209 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4891 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2196 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 67.0808 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -177.789 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 35.8428 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -68.4485 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) -92.5873 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -54.9998 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -177.9042 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) 66.3408 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) -177.9072 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 59.1884 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -56.5665 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,9) 66.3387 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,15) -56.5657 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,16) -172.3206 calculate D2E/DX2 analytically ! ! D24 D(1,6,8,12) -128.6268 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,12) 83.3425 calculate D2E/DX2 analytically ! ! D26 D(13,6,8,12) -17.1816 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,9) 54.9748 calculate D2E/DX2 analytically ! ! D28 D(1,6,11,12) 177.884 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,9) 177.8868 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) -59.2041 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2216 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,8) 67.0943 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,12) -18.0691 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) -164.518 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,6) -68.4577 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,8) -92.585 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,12) -177.7484 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,13) 35.8027 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,3) -91.2103 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,15) 18.0943 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,16) 164.4915 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,3) 68.4695 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 177.7741 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) -35.8287 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 2.135881 2.095478 0.973048 2 1 0 1.527908 2.685299 1.636325 3 6 0 2.287662 2.529092 -0.338117 4 1 0 2.058957 3.552492 -0.579151 5 1 0 3.074999 2.108215 -0.935583 6 6 0 2.377921 0.769456 1.309379 7 1 0 2.218401 0.451234 2.324782 8 1 0 3.170798 0.244356 0.809696 9 6 0 1.007694 0.254646 -0.931533 10 1 0 1.615660 -0.335009 -1.594964 11 6 0 0.855935 -0.179180 0.379534 12 1 0 1.085061 -1.202557 0.620601 13 1 0 0.068909 0.241523 0.977514 14 6 0 0.765401 1.580709 -1.267699 15 1 0 0.925115 1.899255 -2.282970 16 1 0 -0.027393 2.105802 -0.767941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389321 2.121332 0.000000 4 H 2.130288 2.437697 1.075988 0.000000 5 H 2.127199 3.056342 1.074245 1.801478 0.000000 6 C 1.389258 2.121290 2.412200 3.378398 2.705189 7 H 2.130149 2.437581 3.378362 4.251594 3.756239 8 H 2.127062 3.056240 2.705073 3.756175 2.555219 9 C 2.879044 3.573876 2.676484 3.479241 2.776596 10 H 3.573875 4.423934 3.199114 4.042407 2.921266 11 C 2.676676 3.199424 3.146364 4.036300 3.447602 12 H 3.479293 4.042677 4.036161 4.999837 4.164465 13 H 2.776607 2.921430 3.447713 4.164855 4.022569 14 C 2.676592 3.199201 2.020107 2.456687 2.392239 15 H 3.479384 4.042536 2.456763 2.630930 2.545803 16 H 2.776851 2.921519 2.392363 2.545861 3.106918 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074275 1.801484 0.000000 9 C 2.676609 3.479662 2.776869 0.000000 10 H 3.199389 4.043005 2.921730 1.075852 0.000000 11 C 2.020140 2.457179 2.392283 1.389292 2.121346 12 H 2.456571 2.631296 2.545509 2.130386 2.437807 13 H 2.391733 2.545472 3.106427 2.127428 3.056546 14 C 3.146376 4.036439 3.447803 1.389301 2.121325 15 H 4.036342 5.000074 4.164897 2.130244 2.437650 16 H 3.447697 4.164868 4.022728 2.127192 3.056329 11 12 13 14 15 11 C 0.000000 12 H 1.076063 0.000000 13 H 1.074235 1.801477 0.000000 14 C 2.412215 3.378524 2.705458 0.000000 15 H 3.378403 4.251769 3.756584 1.075991 0.000000 16 H 2.705200 3.756440 2.555665 1.074244 1.801456 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 -1.412488 0.001130 -0.277698 2 1 0 -1.804201 0.001547 -1.279705 3 6 0 -0.975847 1.206857 0.256885 4 1 0 -1.298705 2.126889 -0.198148 5 1 0 -0.821715 1.278209 1.317618 6 6 0 -0.977824 -1.205342 0.256652 7 1 0 -1.302582 -2.124704 -0.198391 8 1 0 -0.824038 -1.277009 1.317444 9 6 0 1.412470 -0.001064 0.277734 10 1 0 1.804181 -0.001255 1.279741 11 6 0 0.975998 -1.206880 -0.256712 12 1 0 1.298586 -2.126934 0.198646 13 1 0 0.821489 -1.278722 -1.317347 14 6 0 0.977827 1.205334 -0.256912 15 1 0 1.302211 2.124834 0.198117 16 1 0 0.823955 1.276942 -1.317664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910111 4.0343114 2.4720254 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 231.7685624034 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:\3rdyearcomplab\Hexadiene\Chair & Boat\pb1611chair_TSguess_Hess1.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) = -231.619322361 A.U. after 1 cycles NFock= 1 Conv=0.13D-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= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.69D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-10 5.56D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.76D-11 2.09D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.27D-12 4.88D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-14 7.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.88D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03224 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65471 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50794 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47901 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14409 0.20688 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32780 0.33094 0.34111 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41866 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57349 0.88003 0.88849 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98261 1.06961 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12124 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28945 1.29570 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34289 1.38374 1.40629 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45978 1.48864 1.61257 1.62737 1.67686 Alpha virt. eigenvalues -- 1.77715 1.95861 2.00065 2.28238 2.30833 Alpha virt. eigenvalues -- 2.75452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303840 0.407682 0.438436 -0.044456 -0.049747 0.438440 2 H 0.407682 0.468759 -0.042373 -0.002376 0.002275 -0.042379 3 C 0.438436 -0.042373 5.373304 0.387633 0.397082 -0.112919 4 H -0.044456 -0.002376 0.387633 0.471733 -0.024074 0.003387 5 H -0.049747 0.002275 0.397082 -0.024074 0.474434 0.000553 6 C 0.438440 -0.042379 -0.112919 0.003387 0.000553 5.373416 7 H -0.044472 -0.002379 0.003388 -0.000062 -0.000042 0.387649 8 H -0.049769 0.002276 0.000551 -0.000042 0.001859 0.397086 9 C -0.052666 0.000010 -0.055867 0.001085 -0.006394 -0.055849 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055840 0.000216 -0.018459 0.000187 0.000461 0.093256 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010569 13 H -0.006395 0.000398 0.000461 -0.000011 -0.000005 -0.021036 14 C -0.055845 0.000216 0.093357 -0.010570 -0.021015 -0.018456 15 H 0.001084 -0.000016 -0.010570 -0.000293 -0.000563 0.000187 16 H -0.006389 0.000398 -0.021005 -0.000563 0.000959 0.000460 7 8 9 10 11 12 1 C -0.044472 -0.049769 -0.052666 0.000010 -0.055840 0.001085 2 H -0.002379 0.002276 0.000010 0.000004 0.000216 -0.000016 3 C 0.003388 0.000551 -0.055867 0.000217 -0.018459 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001859 -0.006394 0.000398 0.000461 -0.000011 6 C 0.387649 0.397086 -0.055849 0.000216 0.093256 -0.010569 7 H 0.471760 -0.024078 0.001083 -0.000016 -0.010553 -0.000293 8 H -0.024078 0.474467 -0.006392 0.000398 -0.021015 -0.000565 9 C 0.001083 -0.006392 5.303807 0.407686 0.438517 -0.044452 10 H -0.000016 0.000398 0.407686 0.468696 -0.042360 -0.002375 11 C -0.010553 -0.021015 0.438517 -0.042360 5.373245 0.387628 12 H -0.000293 -0.000565 -0.044452 -0.002375 0.387628 0.471748 13 H -0.000564 0.000960 -0.049706 0.002272 0.397085 -0.024077 14 C 0.000187 0.000461 0.438395 -0.042367 -0.112912 0.003385 15 H 0.000000 -0.000011 -0.044463 -0.002377 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049746 0.002274 0.000553 -0.000042 13 14 15 16 1 C -0.006395 -0.055845 0.001084 -0.006389 2 H 0.000398 0.000216 -0.000016 0.000398 3 C 0.000461 0.093357 -0.010570 -0.021005 4 H -0.000011 -0.010570 -0.000293 -0.000563 5 H -0.000005 -0.021015 -0.000563 0.000959 6 C -0.021036 -0.018456 0.000187 0.000460 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000960 0.000461 -0.000011 -0.000005 9 C -0.049706 0.438395 -0.044463 -0.049746 10 H 0.002272 -0.042367 -0.002377 0.002274 11 C 0.397085 -0.112912 0.003387 0.000553 12 H -0.024077 0.003385 -0.000062 -0.000042 13 H 0.474374 0.000557 -0.000042 0.001856 14 C 0.000557 5.373291 0.387636 0.397084 15 H -0.000042 0.387636 0.471741 -0.024075 16 H 0.001856 0.397084 -0.024075 0.474413 Mulliken charges: 1 1 C -0.224997 2 H 0.207306 3 C -0.433422 4 H 0.218438 5 H 0.223829 6 C -0.433442 7 H 0.218403 8 H 0.223818 9 C -0.225047 10 H 0.207340 11 C -0.433396 12 H 0.218429 13 H 0.223872 14 C -0.433405 15 H 0.218437 16 H 0.223838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017691 3 C 0.008845 6 C 0.008779 9 C -0.017707 11 C 0.008905 14 C 0.008869 APT charges: 1 1 C -0.212586 2 H 0.027469 3 C 0.084172 4 H 0.018067 5 H -0.009743 6 C 0.084303 7 H 0.018024 8 H -0.009776 9 C -0.212585 10 H 0.027499 11 C 0.084148 12 H 0.018071 13 H -0.009684 14 C 0.084322 15 H 0.018042 16 H -0.009745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185117 3 C 0.092496 6 C 0.092551 9 C -0.185085 11 C 0.092536 14 C 0.092620 Electronic spatial extent (au): = 569.8293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6418 ZZ= -36.8767 XY= 0.0086 XZ= 2.0245 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4120 YY= 3.3234 ZZ= 2.0886 XY= 0.0086 XZ= 2.0245 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0009 ZZZ= 0.0001 XYY= -0.0013 XXY= 0.0014 XXZ= 0.0012 XZZ= 0.0000 YZZ= -0.0001 YYZ= -0.0009 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5906 YYYY= -308.1788 ZZZZ= -86.5036 XXXY= 0.0599 XXXZ= 13.2306 YYYX= 0.0202 YYYZ= -0.0101 ZZZX= 2.6539 ZZZY= -0.0010 XXYY= -111.4717 XXZZ= -73.4540 YYZZ= -68.8278 XXYZ= -0.0054 YYXZ= 4.0235 ZZXY= 0.0033 N-N= 2.317685624034D+02 E-N=-1.001877904874D+03 KE= 2.312268354255D+02 Exact polarizability: 64.162 0.008 70.931 5.808 -0.005 49.765 Approx polarizability: 63.876 0.006 69.179 7.403 -0.005 45.880 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 --- -817.8726 -3.2996 -1.3638 -0.0007 -0.0002 0.0005 Low frequencies --- 3.6201 209.5967 396.1861 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0560198 2.5581395 0.4527987 Diagonal vibrational hyperpolarizability: 0.0207854 0.0213284 -0.0039759 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 -- -817.8726 209.5967 396.1861 Red. masses -- 9.8884 2.2189 6.7663 Frc consts -- 3.8971 0.0574 0.6257 IR Inten -- 5.8795 1.5774 0.0000 Raman Activ -- 0.0000 0.0000 16.8760 Depolar (P) -- 0.2680 0.5738 0.3854 Depolar (U) -- 0.4227 0.7292 0.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2826 422.1143 497.1815 Red. masses -- 4.3758 1.9981 1.8038 Frc consts -- 0.4532 0.2098 0.2627 IR Inten -- 0.0000 6.3573 0.0000 Raman Activ -- 17.2038 0.0001 3.8780 Depolar (P) -- 0.7500 0.7498 0.5418 Depolar (U) -- 0.8571 0.8570 0.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1807 574.8774 876.2803 Red. masses -- 1.5775 2.6376 1.6004 Frc consts -- 0.2593 0.5136 0.7240 IR Inten -- 1.2935 0.0000 170.0859 Raman Activ -- 0.0000 36.2562 0.1175 Depolar (P) -- 0.7259 0.7496 0.7214 Depolar (U) -- 0.8412 0.8569 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.16 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.38 0.00 0.19 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.39 -0.03 0.13 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.16 -0.04 -0.04 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.40 0.03 0.13 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.16 0.04 -0.04 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.13 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.28 0.00 0.16 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.32 -0.03 0.09 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.12 -0.03 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.32 0.03 0.09 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.12 0.02 -0.03 10 11 12 A A A Frequencies -- 876.7881 905.4005 909.7211 Red. masses -- 1.3936 1.1817 1.1449 Frc consts -- 0.6312 0.5707 0.5582 IR Inten -- 2.0763 30.2077 0.0026 Raman Activ -- 9.6255 0.0001 0.7413 Depolar (P) -- 0.7218 0.7491 0.7500 Depolar (U) -- 0.8384 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.38 0.00 -0.14 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.27 -0.02 -0.14 -0.42 -0.02 0.17 -0.20 0.11 0.25 5 1 -0.12 0.05 0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.27 0.02 -0.14 0.42 -0.02 -0.17 0.20 0.11 -0.25 8 1 -0.12 -0.05 0.03 0.18 -0.03 -0.05 -0.29 -0.19 0.07 9 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.45 0.00 0.18 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.34 0.02 0.17 -0.42 -0.02 0.16 0.21 -0.11 -0.26 13 1 0.15 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 -0.34 -0.02 0.17 0.42 -0.02 -0.16 -0.21 -0.11 0.26 16 1 0.15 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2184 1087.1278 1097.1079 Red. masses -- 1.2973 1.9471 1.2732 Frc consts -- 0.7940 1.3558 0.9029 IR Inten -- 3.4678 0.0003 38.3239 Raman Activ -- 0.0000 36.5319 0.0002 Depolar (P) -- 0.1244 0.1282 0.1246 Depolar (U) -- 0.2213 0.2273 0.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4937 1135.3395 1137.4858 Red. masses -- 1.0523 1.7027 1.0262 Frc consts -- 0.7605 1.2932 0.7823 IR Inten -- 0.0000 4.2948 2.7801 Raman Activ -- 3.5648 0.0000 0.0000 Depolar (P) -- 0.7500 0.6742 0.2179 Depolar (U) -- 0.8571 0.8054 0.3578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.32 -0.27 0.10 -0.23 0.12 -0.05 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.27 0.10 -0.23 0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0340 1222.1007 1247.5281 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0053 1.0305 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0025 12.6699 7.7088 Depolar (P) -- 0.6656 0.0867 0.7500 Depolar (U) -- 0.7992 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.3127 1367.7721 1391.5874 Red. masses -- 1.3421 1.4594 1.8716 Frc consts -- 1.2700 1.6086 2.1355 IR Inten -- 6.2041 2.9385 0.0000 Raman Activ -- 0.0000 0.0000 23.9092 Depolar (P) -- 0.3015 0.6948 0.2110 Depolar (U) -- 0.4633 0.8199 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.7827 1414.4595 1575.1526 Red. masses -- 1.3657 1.9619 1.4009 Frc consts -- 1.6038 2.3127 2.0479 IR Inten -- 0.0000 1.1712 4.9026 Raman Activ -- 26.1059 0.0007 0.0000 Depolar (P) -- 0.7500 0.6344 0.5430 Depolar (U) -- 0.8571 0.7763 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9290 1677.6997 1679.4667 Red. masses -- 1.2444 1.4318 1.2231 Frc consts -- 1.8909 2.3745 2.0325 IR Inten -- 0.0000 0.1995 11.5442 Raman Activ -- 18.3017 0.0021 0.0037 Depolar (P) -- 0.7500 0.7487 0.7479 Depolar (U) -- 0.8571 0.8563 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.35 -0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.02 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.28 0.07 -0.15 0.33 8 1 0.08 0.26 0.02 0.11 0.33 0.03 -0.08 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.31 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 31 32 33 A A A Frequencies -- 1680.7066 1731.9087 3299.0548 Red. masses -- 1.2185 2.5147 1.0603 Frc consts -- 2.0280 4.4442 6.7993 IR Inten -- 0.0024 0.0000 17.9406 Raman Activ -- 18.7476 3.3086 2.8019 Depolar (P) -- 0.7470 0.7500 0.7395 Depolar (U) -- 0.8552 0.8571 0.8502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.25 3 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 -0.02 0.00 4 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 -0.08 0.23 -0.12 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.03 0.01 0.17 6 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.01 0.04 -0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.13 -0.38 -0.20 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.32 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 -0.01 -0.06 -0.04 -0.02 -0.11 -0.03 0.01 -0.04 -0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.13 0.40 -0.21 13 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 0.06 0.01 0.33 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.02 0.00 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.08 -0.24 -0.12 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.03 -0.01 0.17 34 35 36 A A A Frequencies -- 3299.5841 3303.9024 3305.9317 Red. masses -- 1.0590 1.0633 1.0571 Frc consts -- 6.7927 6.8385 6.8070 IR Inten -- 1.0762 0.1197 42.0575 Raman Activ -- 45.9918 149.3853 0.3633 Depolar (P) -- 0.7498 0.2664 0.3276 Depolar (U) -- 0.8570 0.4208 0.4935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.03 0.00 -0.07 0.14 0.00 0.36 0.01 0.00 0.02 3 6 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.13 -0.39 0.20 -0.10 0.28 -0.14 -0.11 0.32 -0.17 5 1 -0.06 -0.02 -0.37 0.04 0.01 0.21 0.06 0.02 0.34 6 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.08 -0.23 -0.12 -0.11 -0.32 -0.16 0.10 0.30 0.16 8 1 0.04 -0.01 0.25 0.05 -0.01 0.26 -0.05 0.01 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.02 0.00 -0.06 -0.14 0.00 -0.35 -0.01 0.00 -0.02 11 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.01 12 1 -0.08 0.24 -0.13 0.10 -0.30 0.16 -0.10 0.29 -0.15 13 1 0.04 0.01 0.25 -0.04 -0.01 -0.24 0.05 0.01 0.32 14 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 15 1 0.13 0.39 0.20 0.10 0.28 0.14 0.11 0.32 0.17 16 1 -0.06 0.02 -0.37 -0.04 0.01 -0.21 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8617 3319.4290 3372.3553 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0509 7.0353 7.4686 IR Inten -- 26.5288 0.0030 6.2289 Raman Activ -- 0.0249 319.4123 0.0567 Depolar (P) -- 0.1625 0.1421 0.6725 Depolar (U) -- 0.2796 0.2488 0.8042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.28 0.14 5 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.35 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.30 -0.14 8 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 -0.06 0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.53 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.37 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.35 40 41 42 A A A Frequencies -- 3378.0001 3378.3459 3382.8784 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4932 7.4882 7.4989 IR Inten -- 0.0063 0.0276 43.2927 Raman Activ -- 124.5731 93.2170 0.0653 Depolar (P) -- 0.6441 0.7491 0.7056 Depolar (U) -- 0.7835 0.8565 0.8274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.01 0.00 0.01 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.10 -0.31 0.15 -0.09 0.25 -0.12 -0.09 0.28 -0.13 5 1 0.06 0.03 0.38 -0.05 -0.02 -0.34 -0.06 -0.03 -0.37 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 7 1 0.09 0.26 0.12 0.10 0.31 0.15 -0.09 -0.26 -0.13 8 1 0.05 -0.03 0.31 0.06 -0.03 0.41 -0.05 0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.10 0.30 -0.14 0.09 -0.26 0.13 -0.09 0.26 -0.12 13 1 -0.06 -0.03 -0.37 0.05 0.02 0.36 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.27 -0.13 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.33 -0.06 0.03 -0.39 -0.06 0.03 -0.37 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10321 447.34802 730.06580 X 0.99990 0.00059 0.01381 Y -0.00059 1.00000 -0.00001 Z -0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19362 0.11864 Rotational constants (GHZ): 4.59101 4.03431 2.47203 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.1 (Joules/Mol) 95.77297 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.56 570.02 603.25 607.33 715.33 (Kelvin) 759.93 827.12 1260.77 1261.50 1302.67 1308.88 1466.43 1564.13 1578.49 1593.43 1633.50 1636.59 1676.22 1758.33 1794.91 1823.38 1967.92 2002.18 2031.24 2035.09 2266.29 2310.57 2413.83 2416.37 2418.16 2491.83 4746.60 4747.36 4753.57 4756.49 4772.22 4775.91 4852.06 4860.18 4860.68 4867.20 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.884 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811805D-57 -57.090548 -131.455845 Total V=0 0.129253D+14 13.111442 30.190210 Vib (Bot) 0.216546D-69 -69.664449 -160.408321 Vib (Bot) 1 0.947765D+00 -0.023300 -0.053649 Vib (Bot) 2 0.451133D+00 -0.345696 -0.795994 Vib (Bot) 3 0.419015D+00 -0.377771 -0.869849 Vib (Bot) 4 0.415303D+00 -0.381635 -0.878747 Vib (Bot) 5 0.331396D+00 -0.479653 -1.104442 Vib (Bot) 6 0.303305D+00 -0.518120 -1.193016 Vib (Bot) 7 0.266428D+00 -0.574421 -1.322653 Vib (V=0) 0.344779D+01 0.537541 1.237733 Vib (V=0) 1 0.157157D+01 0.196333 0.452074 Vib (V=0) 2 0.117344D+01 0.069461 0.159939 Vib (V=0) 3 0.115236D+01 0.061588 0.141812 Vib (V=0) 4 0.114998D+01 0.060691 0.139746 Vib (V=0) 5 0.109985D+01 0.041334 0.095176 Vib (V=0) 6 0.108480D+01 0.035351 0.081398 Vib (V=0) 7 0.106655D+01 0.027983 0.064433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128264D+06 5.108103 11.761843 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047218 0.000020068 -0.000030145 2 1 0.000004237 0.000003916 0.000000143 3 6 -0.000010573 0.000009966 0.000019895 4 1 0.000010259 0.000009749 0.000015816 5 1 -0.000010085 0.000003362 -0.000018149 6 6 0.000124310 0.000038130 0.000014746 7 1 -0.000025057 -0.000014639 -0.000005027 8 1 -0.000032642 -0.000026182 0.000010814 9 6 -0.000018450 -0.000010828 0.000041366 10 1 -0.000003909 -0.000001856 0.000008746 11 6 0.000050271 -0.000062956 0.000033023 12 1 -0.000030783 0.000038091 -0.000045803 13 1 -0.000026716 -0.000003526 -0.000030235 14 6 0.000002286 -0.000014897 -0.000014446 15 1 -0.000001258 -0.000010388 -0.000006235 16 1 0.000015327 0.000021988 0.000005493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124310 RMS 0.000029668 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051564 RMS 0.000013162 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 --- -0.06236 0.00600 0.00965 0.01193 0.01323 Eigenvalues --- 0.01575 0.01932 0.02572 0.02661 0.03266 Eigenvalues --- 0.03458 0.03677 0.04933 0.05376 0.06030 Eigenvalues --- 0.06326 0.06664 0.06825 0.07272 0.08295 Eigenvalues --- 0.08638 0.09169 0.09746 0.12591 0.13753 Eigenvalues --- 0.14173 0.16953 0.17208 0.29879 0.33964 Eigenvalues --- 0.36113 0.37533 0.38732 0.38942 0.39179 Eigenvalues --- 0.39196 0.39389 0.39668 0.39825 0.45600 Eigenvalues --- 0.51530 0.54434 Eigenvectors required to have negative eigenvalues: R6 R9 D24 A25 A17 1 0.55820 -0.40202 -0.15226 0.14887 0.14413 R15 R2 R14 R3 D37 1 -0.14410 -0.14387 0.14022 0.13908 -0.13611 Angle between quadratic step and forces= 53.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024643 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R3 2.62532 0.00004 0.00000 0.00002 0.00002 2.62534 R4 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R5 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R6 3.81745 0.00000 0.00000 0.00061 0.00061 3.81806 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R9 3.81751 0.00001 0.00000 0.00055 0.00055 3.81806 R10 4.51972 0.00002 0.00000 0.00098 0.00098 4.52070 R11 4.52076 -0.00001 0.00000 -0.00006 -0.00006 4.52070 R12 4.81031 0.00000 0.00000 0.00029 0.00029 4.81060 R13 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R14 2.62538 -0.00004 0.00000 -0.00004 -0.00004 2.62534 R15 2.62540 0.00001 0.00000 -0.00006 -0.00006 2.62534 R16 2.03346 -0.00005 0.00000 -0.00013 -0.00013 2.03333 R17 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A2 2.06290 0.00001 0.00000 -0.00007 -0.00007 2.06283 A3 2.10289 0.00000 0.00000 0.00025 0.00025 2.10314 A4 2.07720 0.00000 0.00000 -0.00013 -0.00013 2.07707 A5 2.07451 0.00001 0.00000 0.00024 0.00024 2.07474 A6 1.77770 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A7 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A8 1.75511 0.00002 0.00000 0.00017 0.00017 1.75528 A9 1.68347 -0.00001 0.00000 -0.00031 -0.00031 1.68316 A10 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A11 2.07433 0.00003 0.00000 0.00041 0.00041 2.07474 A12 1.77779 0.00000 0.00000 -0.00017 -0.00017 1.77762 A13 1.57969 -0.00001 0.00000 -0.00016 -0.00016 1.57954 A14 1.98647 -0.00002 0.00000 0.00004 0.00004 1.98651 A15 1.75564 -0.00002 0.00000 -0.00036 -0.00036 1.75528 A16 1.49325 0.00000 0.00000 -0.00028 -0.00028 1.49297 A17 2.14135 -0.00001 0.00000 -0.00043 -0.00043 2.14092 A18 1.27411 0.00001 0.00000 0.00040 0.00040 1.27451 A19 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A20 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A21 2.10290 0.00001 0.00000 0.00025 0.00025 2.10314 A22 1.77771 0.00000 0.00000 -0.00008 -0.00008 1.77762 A23 1.75489 0.00003 0.00000 0.00039 0.00039 1.75528 A24 1.57950 0.00001 0.00000 0.00004 0.00004 1.57954 A25 2.14064 0.00001 0.00000 0.00028 0.00028 2.14092 A26 2.07731 -0.00001 0.00000 -0.00023 -0.00023 2.07707 A27 2.07493 -0.00003 0.00000 -0.00019 -0.00019 2.07474 A28 1.98641 0.00002 0.00000 0.00010 0.00010 1.98651 A29 1.77761 0.00002 0.00000 0.00002 0.00002 1.77762 A30 1.75520 0.00000 0.00000 0.00009 0.00009 1.75528 A31 1.68360 -0.00002 0.00000 -0.00044 -0.00044 1.68316 A32 2.07716 0.00000 0.00000 -0.00008 -0.00008 2.07707 A33 2.07452 0.00000 0.00000 0.00022 0.00022 2.07474 A34 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 D1 0.31583 0.00001 0.00000 -0.00026 -0.00026 0.31556 D2 2.87108 0.00001 0.00000 -0.00004 -0.00004 2.87103 D3 -1.59188 -0.00001 0.00000 -0.00037 -0.00037 -1.59224 D4 3.10256 0.00001 0.00000 0.00012 0.00012 3.10268 D5 -0.62537 0.00001 0.00000 0.00034 0.00034 -0.62503 D6 1.19486 0.00000 0.00000 0.00001 0.00001 1.19487 D7 -0.31627 0.00002 0.00000 0.00070 0.00070 -0.31556 D8 -2.87088 -0.00001 0.00000 -0.00016 -0.00016 -2.87103 D9 1.59208 0.00000 0.00000 0.00016 0.00016 1.59224 D10 1.17078 0.00001 0.00000 0.00030 0.00030 1.17108 D11 -3.10300 0.00001 0.00000 0.00032 0.00032 -3.10268 D12 0.62558 -0.00001 0.00000 -0.00054 -0.00054 0.62503 D13 -1.19465 -0.00001 0.00000 -0.00022 -0.00022 -1.19487 D14 -1.61595 0.00000 0.00000 -0.00008 -0.00008 -1.61604 D15 -0.95993 0.00001 0.00000 0.00043 0.00043 -0.95950 D16 -3.10501 0.00001 0.00000 0.00048 0.00048 -3.10453 D17 1.15787 0.00001 0.00000 0.00053 0.00053 1.15839 D18 -3.10507 0.00001 0.00000 0.00053 0.00053 -3.10453 D19 1.03303 0.00001 0.00000 0.00058 0.00058 1.03362 D20 -0.98727 0.00001 0.00000 0.00063 0.00063 -0.98664 D21 1.15783 0.00001 0.00000 0.00056 0.00056 1.15839 D22 -0.98726 0.00001 0.00000 0.00062 0.00062 -0.98664 D23 -3.00756 0.00001 0.00000 0.00066 0.00066 -3.00690 D24 -2.24496 0.00002 0.00000 0.00050 0.00050 -2.24446 D25 1.45460 -0.00001 0.00000 -0.00030 -0.00030 1.45430 D26 -0.29987 0.00002 0.00000 0.00028 0.00028 -0.29960 D27 0.95949 0.00000 0.00000 0.00001 0.00001 0.95950 D28 3.10466 0.00000 0.00000 -0.00013 -0.00013 3.10453 D29 3.10471 0.00000 0.00000 -0.00018 -0.00018 3.10453 D30 -1.03331 -0.00001 0.00000 -0.00031 -0.00031 -1.03362 D31 1.59212 0.00001 0.00000 0.00013 0.00013 1.59224 D32 1.17102 0.00001 0.00000 0.00006 0.00006 1.17108 D33 -0.31536 -0.00001 0.00000 -0.00020 -0.00020 -0.31556 D34 -2.87138 0.00001 0.00000 0.00035 0.00035 -2.87103 D35 -1.19481 0.00001 0.00000 -0.00006 -0.00006 -1.19487 D36 -1.61591 0.00000 0.00000 -0.00013 -0.00013 -1.61604 D37 -3.10229 -0.00002 0.00000 -0.00039 -0.00039 -3.10268 D38 0.62487 0.00001 0.00000 0.00016 0.00016 0.62503 D39 -1.59192 0.00000 0.00000 -0.00032 -0.00032 -1.59224 D40 0.31581 0.00001 0.00000 -0.00024 -0.00024 0.31556 D41 2.87092 0.00001 0.00000 0.00012 0.00012 2.87103 D42 1.19502 0.00000 0.00000 -0.00014 -0.00014 1.19487 D43 3.10274 0.00001 0.00000 -0.00006 -0.00006 3.10268 D44 -0.62533 0.00001 0.00000 0.00030 0.00030 -0.62503 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.165000D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0201 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0201 -DE/DX = 0.0 ! ! R10 R(6,13) 2.3917 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R12 R(8,12) 2.5455 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0761 -DE/DX = -0.0001 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1942 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1956 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4868 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0151 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8604 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8546 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8182 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5605 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4555 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0072 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8505 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.86 -DE/DX = 0.0 ! ! A13 A(1,6,13) 90.5097 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5908 -DE/DX = 0.0 ! ! A16 A(7,6,13) 85.557 -DE/DX = 0.0 ! ! A17 A(8,6,13) 122.6904 -DE/DX = 0.0 ! ! A18 A(6,8,12) 73.0009 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.1979 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1952 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.487 -DE/DX = 0.0 ! ! A22 A(6,11,9) 101.855 -DE/DX = 0.0 ! ! A23 A(6,11,12) 100.5479 -DE/DX = 0.0 ! ! A24 A(8,11,9) 90.4987 -DE/DX = 0.0 ! ! A25 A(8,11,13) 122.6496 -DE/DX = 0.0 ! ! A26 A(9,11,12) 119.0209 -DE/DX = 0.0 ! ! A27 A(9,11,13) 118.8849 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.8129 -DE/DX = 0.0 ! ! A29 A(3,14,9) 101.8493 -DE/DX = 0.0 ! ! A30 A(3,14,15) 100.5653 -DE/DX = 0.0 ! ! A31 A(3,14,16) 96.4634 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0124 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8614 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.816 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0955 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5005 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2078 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7639 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8311 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4605 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.1209 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4891 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2196 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 67.0808 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.789 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.8428 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4485 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) -92.5873 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) -54.9998 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -177.9042 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 66.3408 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) -177.9072 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 59.1884 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -56.5665 -DE/DX = 0.0 ! ! D21 D(5,3,14,9) 66.3387 -DE/DX = 0.0 ! ! D22 D(5,3,14,15) -56.5657 -DE/DX = 0.0 ! ! D23 D(5,3,14,16) -172.3206 -DE/DX = 0.0 ! ! D24 D(1,6,8,12) -128.6268 -DE/DX = 0.0 ! ! D25 D(7,6,8,12) 83.3425 -DE/DX = 0.0 ! ! D26 D(13,6,8,12) -17.1816 -DE/DX = 0.0 ! ! D27 D(1,6,11,9) 54.9748 -DE/DX = 0.0 ! ! D28 D(1,6,11,12) 177.884 -DE/DX = 0.0 ! ! D29 D(7,6,11,9) 177.8868 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) -59.2041 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2216 -DE/DX = 0.0 ! ! D32 D(10,9,11,8) 67.0943 -DE/DX = 0.0 ! ! D33 D(10,9,11,12) -18.0691 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) -164.518 -DE/DX = 0.0 ! ! D35 D(14,9,11,6) -68.4577 -DE/DX = 0.0 ! ! D36 D(14,9,11,8) -92.585 -DE/DX = 0.0 ! ! D37 D(14,9,11,12) -177.7484 -DE/DX = 0.0 ! ! D38 D(14,9,11,13) 35.8027 -DE/DX = 0.0 ! ! D39 D(10,9,14,3) -91.2103 -DE/DX = 0.0 ! ! D40 D(10,9,14,15) 18.0943 -DE/DX = 0.0 ! ! D41 D(10,9,14,16) 164.4915 -DE/DX = 0.0 ! ! D42 D(11,9,14,3) 68.4695 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) 177.7741 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) -35.8287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RHF|3-21G|C6H10|PB1611|07-Feb-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,2.1358806579,2.0954784022,0.9730477707|H,1.52 7908207,2.6852991942,1.636324969|C,2.2876620213,2.5290921713,-0.338117 1884|H,2.0589567185,3.5524920647,-0.5791508161|H,3.0749985658,2.108215 0069,-0.935583412|C,2.3779213113,0.7694561731,1.3093785602|H,2.2184008 993,0.4512336749,2.3247823011|H,3.1707981117,0.2443562578,0.8096958025 |C,1.0076939119,0.2546459242,-0.9315329078|H,1.6156603373,-0.335009225 6,-1.5949642561|C,0.8559345152,-0.1791804003,0.3795340474|H,1.08506102 86,-1.2025570794,0.6206006888|H,0.0689085641,0.2415228732,0.9775142168 |C,0.7654006355,1.5807091434,-1.26769851|H,0.9251149098,1.8992546229,- 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T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 07 17:40:25 2014.