Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5736. 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 15-Dec-2015 ****************************************** %chk=D:\Transition states\anti2321freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq hf/3-21g geom=connectivity integral=grid=u ltrafine ---------------------------------------------------------------------- 1/10=4,11=1,18=20,19=15,38=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=2,75=-5,140=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; 1/10=4,11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20,19=15/3(-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 -2.47022 3.00235 0.96587 H -1.91585 2.21868 1.43856 H -3.53964 2.96928 0.95422 C -1.81788 4.03678 0.38194 H -2.37225 4.82045 -0.09075 C -0.27871 4.08437 0.39871 H 0.05258 4.60315 1.27394 H 0.1089 3.08708 0.40709 C 0.22581 4.82067 -0.85625 H -0.16179 5.81796 -0.86462 H -0.10547 4.3019 -1.73148 C 1.76498 4.86826 -0.83948 H 2.32957 4.08078 -1.29337 C 2.40439 5.90753 -0.24985 H 1.8398 6.69501 0.20404 H 3.47381 5.94059 -0.2382 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) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.54 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.54 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3552 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.4712 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.4712 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 109.4712 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 109.4712 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.4712 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.4712 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.4712 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.4712 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 109.4712 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.4712 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4712 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 120.0 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 120.0 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9998 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -90.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 30.0 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 150.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 90.0 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -150.0 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -30.0 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 60.0 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -60.0 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -60.0 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 60.0 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 60.0 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -60.0 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 90.0 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -90.0 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -150.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 30.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -30.0 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 150.0 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.9999 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.470218 3.002346 0.965869 2 1 0 -1.915849 2.218676 1.438559 3 1 0 -3.539644 2.969279 0.954219 4 6 0 -1.817878 4.036778 0.381943 5 1 0 -2.372248 4.820448 -0.090748 6 6 0 -0.278705 4.084371 0.398713 7 1 0 0.052576 4.603147 1.273941 8 1 0 0.108899 3.087079 0.407089 9 6 0 0.225810 4.820672 -0.856248 10 1 0 -0.161795 5.817964 -0.864625 11 1 0 -0.105472 4.301896 -1.731477 12 6 0 1.764983 4.868265 -0.839478 13 1 0 2.329565 4.080782 -1.293370 14 6 0 2.404387 5.907526 -0.249848 15 1 0 1.839805 6.695009 0.204044 16 1 0 3.473813 5.940595 -0.238197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959266 2.148263 2.790944 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203142 4.558769 2.732978 2.845902 12 C 4.967682 5.075263 5.912915 3.875582 4.204707 13 H 5.413420 5.380931 6.382375 4.473243 4.909221 14 C 5.803432 5.926447 6.739034 4.661157 4.901356 15 H 5.726468 5.972145 6.586523 4.525095 4.619769 16 H 6.739035 6.761113 7.709679 5.657834 5.954233 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 3.471114 2.968226 2.272510 3.067328 14 C 3.308098 3.091012 3.695370 2.509019 2.640315 15 H 3.367701 2.952076 4.006797 2.691159 2.432624 16 H 4.234692 3.972429 4.458878 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 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 2.992610 -0.298808 0.051376 2 1 0 2.973384 -1.249932 0.541166 3 1 0 3.928254 0.175423 -0.159752 4 6 0 1.831928 0.305196 -0.301561 5 1 0 1.851154 1.256320 -0.791349 6 6 0 0.485301 -0.377345 0.002303 7 1 0 0.205435 -0.997553 -0.823480 8 1 0 0.580352 -0.977531 0.883008 9 6 0 -0.595332 0.696569 0.227119 10 1 0 -0.690383 1.296755 -0.653587 11 1 0 -0.315466 1.316777 1.052902 12 6 0 -1.941959 0.014029 0.530982 13 1 0 -2.210951 -0.212469 1.541548 14 6 0 -2.786302 -0.299737 -0.481541 15 1 0 -2.517310 -0.073240 -1.492106 16 1 0 -3.721946 -0.773969 -0.270415 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926547 1.3899082 1.3739648 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 212.4955648623 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= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722493. 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) = -231.681601353 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0024 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=4698182. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 9.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-12 2.86D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 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 -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214044 0.400188 0.393677 0.538988 -0.038923 -0.083816 2 H 0.400188 0.462935 -0.018990 -0.054006 0.001982 -0.001556 3 H 0.393677 -0.018990 0.465684 -0.051103 -0.001283 0.002619 4 C 0.538988 -0.054006 -0.051103 5.294983 0.398083 0.266615 5 H -0.038923 0.001982 -0.001283 0.398083 0.447490 -0.032788 6 C -0.083816 -0.001556 0.002619 0.266615 -0.032788 5.458861 7 H -0.001346 0.000264 -0.000057 -0.045806 0.001113 0.382899 8 H -0.000142 0.001599 0.000062 -0.045283 0.001743 0.391464 9 C 0.002987 0.000019 -0.000073 -0.080226 -0.002126 0.232312 10 H 0.000065 0.000002 0.000001 -0.000942 0.001777 -0.046473 11 H 0.000128 0.000008 -0.000003 0.000229 0.000606 -0.046211 12 C -0.000085 0.000000 0.000000 0.005113 0.000009 -0.089882 13 H 0.000001 0.000000 0.000000 -0.000031 0.000000 0.000992 14 C -0.000001 0.000000 0.000000 -0.000038 0.000001 0.000159 15 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000293 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000054 7 8 9 10 11 12 1 C -0.001346 -0.000142 0.002987 0.000065 0.000128 -0.000085 2 H 0.000264 0.001599 0.000019 0.000002 0.000008 0.000000 3 H -0.000057 0.000062 -0.000073 0.000001 -0.000003 0.000000 4 C -0.045806 -0.045283 -0.080226 -0.000942 0.000229 0.005113 5 H 0.001113 0.001743 -0.002126 0.001777 0.000606 0.000009 6 C 0.382899 0.391464 0.232312 -0.046473 -0.046211 -0.089882 7 H 0.488902 -0.021253 -0.046427 -0.001330 0.003235 -0.000689 8 H -0.021253 0.486066 -0.043749 0.002982 -0.001125 0.000062 9 C -0.046427 -0.043749 5.457481 0.394312 0.385378 0.283644 10 H -0.001330 0.002982 0.394312 0.488976 -0.022510 -0.044267 11 H 0.003235 -0.001125 0.385378 -0.022510 0.494166 -0.041394 12 C -0.000689 0.000062 0.283644 -0.044267 -0.041394 5.292465 13 H 0.000082 0.000362 -0.030773 0.001584 -0.001198 0.399640 14 C 0.002413 0.000377 -0.091347 -0.000161 0.002590 0.527232 15 H 0.000372 0.000004 -0.002014 0.001508 0.000059 -0.054272 16 H -0.000016 -0.000002 0.002514 0.000047 -0.000052 -0.050282 13 14 15 16 1 C 0.000001 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000031 -0.000038 -0.000006 0.000001 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.000992 0.000159 0.000293 -0.000054 7 H 0.000082 0.002413 0.000372 -0.000016 8 H 0.000362 0.000377 0.000004 -0.000002 9 C -0.030773 -0.091347 -0.002014 0.002514 10 H 0.001584 -0.000161 0.001508 0.000047 11 H -0.001198 0.002590 0.000059 -0.000052 12 C 0.399640 0.527232 -0.054272 -0.050282 13 H 0.443607 -0.039408 0.001969 -0.001317 14 C -0.039408 5.223704 0.400369 0.394095 15 H 0.001969 0.400369 0.463758 -0.018896 16 H -0.001317 0.394095 -0.018896 0.462690 Mulliken charges: 1 1 C -0.425765 2 H 0.207555 3 H 0.209467 4 C -0.226569 5 H 0.222316 6 C -0.435433 7 H 0.237643 8 H 0.226832 9 C -0.461912 10 H 0.224433 11 H 0.226094 12 C -0.227294 13 H 0.224491 14 C -0.419985 15 H 0.206854 16 H 0.211272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008744 4 C -0.004253 6 C 0.029042 9 C -0.011384 12 C -0.002802 14 C -0.001858 APT charges: 1 1 C -0.927438 2 H 0.366319 3 H 0.705040 4 C -0.759752 5 H 0.448768 6 C -0.561028 7 H 0.389937 8 H 0.395161 9 C -0.717235 10 H 0.393386 11 H 0.413428 12 C -0.771755 13 H 0.536286 14 C -0.915645 15 H 0.284957 16 H 0.719570 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.143921 4 C -0.310984 6 C 0.224070 9 C 0.089580 12 C -0.235469 14 C 0.088882 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0588 Z= 0.1143 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= 1.2827 XZ= -0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= 1.2827 XZ= -0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4824 YYY= 1.0030 ZZZ= 1.1037 XYY= 4.5927 XXY= -5.3383 XXZ= 0.5249 XZZ= -6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= -2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5186 YYYY= -108.0943 ZZZZ= -91.5539 XXXY= 30.3532 XXXZ= -1.3430 YYYX= -1.2835 YYYZ= -3.6812 ZZZX= 0.4551 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1402 YYXZ= 0.4805 ZZXY= 0.9308 N-N= 2.124955648623D+02 E-N=-9.630751036531D+02 KE= 2.311250022723D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.555 1.028 38.340 8.999 -3.743 45.025 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 0.018463595 0.044132325 -0.026055595 2 1 -0.002951801 -0.004018618 0.001589400 3 1 -0.002084543 -0.004488247 0.003153661 4 6 -0.006443628 -0.051825626 0.031139344 5 1 0.001705001 0.004432508 -0.001335169 6 6 -0.028178921 0.011301974 -0.016464865 7 1 0.005091191 0.004764526 0.007532556 8 1 0.003183880 -0.008397911 0.003014835 9 6 0.030674422 -0.011038665 0.007615535 10 1 -0.003193752 0.008699114 -0.001614859 11 1 -0.005610348 -0.003428515 -0.008292628 12 6 0.005150029 0.049983450 0.020988348 13 1 -0.001522920 -0.004140401 -0.001086768 14 6 -0.018864056 -0.044668627 -0.025125244 15 1 0.002712204 0.004512955 0.001189619 16 1 0.001869648 0.004179761 0.003751828 ------------------------------------------------------------------- Cartesian Forces: Max 0.051825626 RMS 0.017965565 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043109114 RMS 0.008941875 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00039 0.00090 0.00362 0.02479 0.02543 Eigenvalues --- 0.03562 0.03622 0.04913 0.05196 0.05301 Eigenvalues --- 0.05405 0.05432 0.05640 0.08547 0.08873 Eigenvalues --- 0.11990 0.12210 0.12345 0.12916 0.13462 Eigenvalues --- 0.15366 0.15639 0.16300 0.19292 0.20167 Eigenvalues --- 0.21184 0.25031 0.29445 0.29812 0.34200 Eigenvalues --- 0.39866 0.40135 0.40531 0.40592 0.40667 Eigenvalues --- 0.40722 0.40733 0.40747 0.40826 0.40970 Eigenvalues --- 0.60009 0.60128 RFO step: Lambda=-1.57182733D-02 EMin=-3.93728383D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12085487 RMS(Int)= 0.06271014 Iteration 2 RMS(Cart)= 0.09690856 RMS(Int)= 0.00605043 Iteration 3 RMS(Cart)= 0.00780594 RMS(Int)= 0.00013772 Iteration 4 RMS(Cart)= 0.00004756 RMS(Int)= 0.00013082 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00212 0.00000 0.00750 0.00750 2.02950 R2 2.02201 0.00219 0.00000 0.00617 0.00617 2.02817 R3 2.56096 -0.04284 0.00000 -0.07965 -0.07965 2.48131 R4 2.02201 0.00295 0.00000 0.01223 0.01223 2.03424 R5 2.91018 -0.00841 0.00000 -0.05974 -0.05974 2.85044 R6 2.02201 0.01005 0.00000 0.02851 0.02851 2.05052 R7 2.02201 0.00900 0.00000 0.02444 0.02444 2.04645 R8 2.91018 0.00773 0.00000 0.02333 0.02333 2.93351 R9 2.02201 0.00928 0.00000 0.02540 0.02540 2.04740 R10 2.02201 0.01018 0.00000 0.02491 0.02491 2.04692 R11 2.91018 -0.01035 0.00000 -0.05195 -0.05195 2.85823 R12 2.02201 0.00270 0.00000 0.01025 0.01025 2.03226 R13 2.56096 -0.04311 0.00000 -0.07967 -0.07967 2.48128 R14 2.02201 0.00239 0.00000 0.00896 0.00896 2.03097 R15 2.02201 0.00204 0.00000 0.00599 0.00599 2.02799 A1 2.09440 -0.00686 0.00000 -0.05947 -0.05947 2.03492 A2 2.09440 0.00275 0.00000 0.03109 0.03109 2.12548 A3 2.09440 0.00410 0.00000 0.02839 0.02839 2.12278 A4 2.09440 -0.00401 0.00000 -0.00658 -0.00658 2.08782 A5 2.09440 0.01573 0.00000 0.08313 0.08313 2.17752 A6 2.09440 -0.01172 0.00000 -0.07655 -0.07655 2.01784 A7 1.91063 -0.00174 0.00000 0.01230 0.01246 1.92309 A8 1.91063 -0.00411 0.00000 0.00165 0.00151 1.91215 A9 1.91063 0.01084 0.00000 0.03300 0.03284 1.94347 A10 1.91063 0.00042 0.00000 -0.02539 -0.02559 1.88504 A11 1.91063 -0.00401 0.00000 -0.02007 -0.02041 1.89022 A12 1.91063 -0.00140 0.00000 -0.00148 -0.00183 1.90880 A13 1.91063 -0.00031 0.00000 -0.00281 -0.00313 1.90750 A14 1.91063 -0.00313 0.00000 -0.01625 -0.01646 1.89417 A15 1.91063 0.00700 0.00000 0.02702 0.02690 1.93753 A16 1.91063 -0.00017 0.00000 -0.02229 -0.02246 1.88818 A17 1.91063 -0.00290 0.00000 0.00619 0.00609 1.91672 A18 1.91063 -0.00049 0.00000 0.00814 0.00827 1.91890 A19 2.09440 -0.01006 0.00000 -0.06654 -0.06659 2.02781 A20 2.09440 0.01308 0.00000 0.07021 0.07015 2.16455 A21 2.09440 -0.00302 0.00000 -0.00366 -0.00372 2.09067 A22 2.09440 0.00266 0.00000 0.02900 0.02900 2.12339 A23 2.09440 0.00416 0.00000 0.03100 0.03100 2.12539 A24 2.09440 -0.00682 0.00000 -0.06000 -0.06000 2.03439 D1 3.14159 -0.00041 0.00000 -0.00822 -0.00825 3.13334 D2 0.00000 -0.00060 0.00000 -0.00572 -0.00570 -0.00570 D3 0.00000 -0.00036 0.00000 -0.00761 -0.00764 -0.00764 D4 3.14159 -0.00054 0.00000 -0.00512 -0.00509 3.13650 D5 -1.57080 0.00056 0.00000 -0.40132 -0.40112 -1.97191 D6 0.52360 -0.00250 0.00000 -0.42388 -0.42396 0.09964 D7 2.61799 -0.00010 0.00000 -0.40447 -0.40453 2.21346 D8 1.57080 0.00038 0.00000 -0.39882 -0.39866 1.17214 D9 -2.61799 -0.00269 0.00000 -0.42138 -0.42150 -3.03949 D10 -0.52360 -0.00028 0.00000 -0.40197 -0.40207 -0.92567 D11 1.04720 -0.00042 0.00000 -0.01734 -0.01740 1.02980 D12 -1.04720 0.00189 0.00000 0.02163 0.02140 -1.02580 D13 3.14159 0.00012 0.00000 0.00506 0.00501 -3.13658 D14 -1.04720 -0.00246 0.00000 -0.04032 -0.04010 -1.08730 D15 3.14159 -0.00016 0.00000 -0.00135 -0.00130 3.14029 D16 1.04720 -0.00192 0.00000 -0.01792 -0.01769 1.02951 D17 3.14159 0.00033 0.00000 0.00398 0.00398 -3.13761 D18 1.04720 0.00264 0.00000 0.04296 0.04278 1.08998 D19 -1.04720 0.00087 0.00000 0.02639 0.02639 -1.02080 D20 1.57080 -0.00169 0.00000 -0.05207 -0.05193 1.51887 D21 -1.57080 -0.00078 0.00000 -0.03266 -0.03279 -1.60358 D22 -2.61799 0.00044 0.00000 -0.03517 -0.03494 -2.65293 D23 0.52360 0.00135 0.00000 -0.01577 -0.01580 0.50780 D24 -0.52360 -0.00185 0.00000 -0.05370 -0.05367 -0.57727 D25 2.61799 -0.00094 0.00000 -0.03429 -0.03453 2.58346 D26 0.00000 -0.00150 0.00000 -0.02795 -0.02814 -0.02814 D27 -3.14159 -0.00150 0.00000 -0.02412 -0.02431 3.11728 D28 -3.14159 -0.00059 0.00000 -0.00855 -0.00835 3.13324 D29 0.00000 -0.00059 0.00000 -0.00471 -0.00452 -0.00452 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.865148 0.001800 NO RMS Displacement 0.211464 0.001200 NO Predicted change in Energy=-1.054617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471500 2.951935 0.771431 2 1 0 -1.980468 2.020013 0.980742 3 1 0 -3.544676 2.939063 0.766631 4 6 0 -1.795030 4.051709 0.532705 5 1 0 -2.322831 4.965315 0.319296 6 6 0 -0.289970 4.151713 0.527751 7 1 0 0.046991 4.768769 1.354258 8 1 0 0.139314 3.165034 0.649917 9 6 0 0.230433 4.779565 -0.793140 10 1 0 -0.196592 5.768164 -0.912144 11 1 0 -0.102870 4.165491 -1.620852 12 6 0 1.740253 4.869730 -0.792816 13 1 0 2.267633 4.000473 -1.143240 14 6 0 2.413486 5.917958 -0.378031 15 1 0 1.917346 6.805095 -0.028877 16 1 0 3.486510 5.934805 -0.373246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073967 0.000000 3 H 1.073264 1.826813 0.000000 4 C 1.313051 2.088759 2.086615 0.000000 5 H 2.068870 3.038014 2.408051 1.076472 0.000000 6 C 2.501583 2.758102 3.481478 1.508387 2.199528 7 H 3.159647 3.435951 4.073475 2.140599 2.593421 8 H 2.622314 2.431871 3.692759 2.131108 3.067976 9 C 3.617812 3.955992 4.480154 2.527874 2.791268 10 H 3.992590 4.562222 4.693801 2.754780 2.584938 11 H 3.578568 3.859630 4.364657 2.741197 3.054852 12 C 4.885046 5.011004 5.838649 3.863211 4.213619 13 H 5.217738 5.145861 6.209439 4.395072 4.913481 14 C 5.829378 6.028853 6.758976 4.692967 4.881239 15 H 5.894854 6.253742 6.738896 4.655990 4.635204 16 H 6.760598 6.859062 7.727313 5.679918 5.930259 6 7 8 9 10 6 C 0.000000 7 H 1.085087 0.000000 8 H 1.082933 1.754019 0.000000 9 C 1.552344 2.155246 2.167355 0.000000 10 H 2.166779 2.488915 3.054366 1.083439 0.000000 11 H 2.156778 3.039355 2.493182 1.083182 1.754882 12 C 2.526114 2.736285 2.747812 1.512510 2.138409 13 H 3.058827 3.429144 2.905703 2.209013 3.041471 14 C 3.353914 3.149882 3.715794 2.496793 2.668374 15 H 3.496071 3.091587 4.107578 2.744548 2.514779 16 H 4.272355 4.021716 4.463431 3.480363 3.726046 11 12 13 14 15 11 H 0.000000 12 C 2.139789 0.000000 13 H 2.423764 1.075423 0.000000 14 C 3.308744 1.313039 2.069678 0.000000 15 H 3.685534 2.088205 3.038159 1.074744 0.000000 16 H 4.191735 2.088022 2.412507 1.073167 1.827094 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 2.964257 -0.226087 -0.079807 2 1 0 3.000753 -1.216836 -0.492709 3 1 0 3.894543 0.187285 0.260171 4 6 0 1.839722 0.446334 0.006077 5 1 0 1.841895 1.434445 0.433188 6 6 0 0.496306 -0.062108 -0.454307 7 1 0 0.147327 0.517415 -1.302707 8 1 0 0.587722 -1.094308 -0.768868 9 6 0 -0.563933 0.039914 0.674966 10 1 0 -0.657329 1.073552 0.985947 11 1 0 -0.219719 -0.538616 1.523555 12 6 0 -1.905814 -0.478226 0.207448 13 1 0 -2.070938 -1.535180 0.317536 14 6 0 -2.838204 0.275334 -0.328150 15 1 0 -2.708160 1.335690 -0.445658 16 1 0 -3.770099 -0.134414 -0.667807 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8034634 1.3881323 1.3823190 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 213.7425834233 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.838105 -0.545488 -0.004636 -0.000871 Ang= -66.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722603. 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) = -231.691283842 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002510491 -0.002562283 -0.000324880 2 1 -0.000244301 -0.000555013 0.000360554 3 1 -0.000127391 -0.000742068 -0.000003486 4 6 0.001797557 0.003117739 0.000498101 5 1 -0.000145974 0.000700123 0.000639083 6 6 -0.001364151 -0.000334240 -0.002446354 7 1 -0.000022111 0.000198991 0.000129351 8 1 0.001371804 -0.000501700 0.001145674 9 6 0.002479696 -0.001233769 0.001337868 10 1 -0.000879674 0.000531306 0.000000162 11 1 -0.000959550 0.000608409 -0.000978368 12 6 -0.002672820 -0.002137844 -0.002280219 13 1 0.000125531 -0.000933570 0.001024550 14 6 0.002588723 0.002735483 0.000514905 15 1 0.000419898 0.000577851 -0.000102588 16 1 0.000143255 0.000530586 0.000485646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117739 RMS 0.001344292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004968408 RMS 0.000994480 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.68D-03 DEPred=-1.05D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 5.0454D-01 3.1151D+00 Trust test= 9.18D-01 RLast= 1.04D+00 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00047 0.00090 0.00362 0.02479 0.02542 Eigenvalues --- 0.03568 0.03620 0.04911 0.05185 0.05293 Eigenvalues --- 0.05405 0.05432 0.05635 0.08547 0.08868 Eigenvalues --- 0.11984 0.12148 0.12352 0.12901 0.13461 Eigenvalues --- 0.15320 0.15655 0.16312 0.19314 0.19863 Eigenvalues --- 0.21092 0.24959 0.29452 0.29810 0.33740 Eigenvalues --- 0.39874 0.40131 0.40354 0.40547 0.40596 Eigenvalues --- 0.40683 0.40731 0.40747 0.40765 0.40857 Eigenvalues --- 0.60032 0.62888 RFO step: Lambda=-1.84495069D-03 EMin=-4.72768317D-04 Quartic linear search produced a step of 0.05221. Iteration 1 RMS(Cart)= 0.15941190 RMS(Int)= 0.07316796 Iteration 2 RMS(Cart)= 0.10956581 RMS(Int)= 0.01269630 Iteration 3 RMS(Cart)= 0.02070567 RMS(Int)= 0.00020328 Iteration 4 RMS(Cart)= 0.00029515 RMS(Int)= 0.00001390 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02950 0.00044 0.00039 -0.00129 -0.00090 2.02860 R2 2.02817 0.00014 0.00032 -0.00062 -0.00030 2.02787 R3 2.48131 0.00472 -0.00416 0.01958 0.01542 2.49673 R4 2.03424 0.00054 0.00064 0.00011 0.00075 2.03499 R5 2.85044 0.00123 -0.00312 -0.00471 -0.00783 2.84261 R6 2.05052 0.00020 0.00149 -0.00094 0.00055 2.05106 R7 2.04645 0.00113 0.00128 -0.00140 -0.00012 2.04632 R8 2.93351 0.00069 0.00122 0.00288 0.00409 2.93760 R9 2.04740 0.00083 0.00133 -0.00189 -0.00056 2.04684 R10 2.04692 0.00070 0.00130 -0.00165 -0.00035 2.04657 R11 2.85823 0.00065 -0.00271 -0.00071 -0.00343 2.85480 R12 2.03226 0.00048 0.00054 0.00032 0.00086 2.03311 R13 2.48128 0.00497 -0.00416 0.01933 0.01517 2.49646 R14 2.03097 0.00025 0.00047 -0.00139 -0.00092 2.03005 R15 2.02799 0.00015 0.00031 -0.00051 -0.00020 2.02779 A1 2.03492 -0.00083 -0.00311 0.00432 0.00121 2.03614 A2 2.12548 0.00019 0.00162 -0.00312 -0.00149 2.12399 A3 2.12278 0.00064 0.00148 -0.00120 0.00028 2.12306 A4 2.08782 -0.00019 -0.00034 0.00186 0.00150 2.08931 A5 2.17752 0.00068 0.00434 -0.00359 0.00073 2.17825 A6 2.01784 -0.00049 -0.00400 0.00170 -0.00232 2.01552 A7 1.92309 -0.00064 0.00065 0.00401 0.00465 1.92774 A8 1.91215 0.00033 0.00008 0.00544 0.00552 1.91767 A9 1.94347 0.00109 0.00171 -0.01038 -0.00867 1.93480 A10 1.88504 -0.00025 -0.00134 -0.00155 -0.00291 1.88213 A11 1.89022 -0.00012 -0.00107 -0.00188 -0.00296 1.88726 A12 1.90880 -0.00046 -0.00010 0.00454 0.00444 1.91324 A13 1.90750 -0.00005 -0.00016 0.00024 0.00006 1.90757 A14 1.89417 -0.00036 -0.00086 -0.00033 -0.00120 1.89297 A15 1.93753 0.00050 0.00140 -0.00492 -0.00352 1.93401 A16 1.88818 -0.00038 -0.00117 -0.00190 -0.00309 1.88509 A17 1.91672 0.00011 0.00032 0.00290 0.00321 1.91993 A18 1.91890 0.00015 0.00043 0.00402 0.00446 1.92336 A19 2.02781 -0.00077 -0.00348 -0.00056 -0.00408 2.02372 A20 2.16455 0.00121 0.00366 -0.00016 0.00346 2.16800 A21 2.09067 -0.00044 -0.00019 0.00045 0.00021 2.09089 A22 2.12339 0.00036 0.00151 -0.00236 -0.00085 2.12254 A23 2.12539 0.00050 0.00162 -0.00233 -0.00071 2.12468 A24 2.03439 -0.00086 -0.00313 0.00469 0.00156 2.03595 D1 3.13334 0.00016 -0.00043 0.00442 0.00398 3.13732 D2 -0.00570 0.00024 -0.00030 0.01750 0.01721 0.01152 D3 -0.00764 0.00010 -0.00040 0.00256 0.00215 -0.00549 D4 3.13650 0.00018 -0.00027 0.01564 0.01539 -3.13130 D5 -1.97191 -0.00026 -0.02094 -0.42386 -0.44480 -2.41672 D6 0.09964 -0.00075 -0.02214 -0.42000 -0.44212 -0.34248 D7 2.21346 -0.00040 -0.02112 -0.41740 -0.43851 1.77495 D8 1.17214 -0.00018 -0.02081 -0.41125 -0.43208 0.74006 D9 -3.03949 -0.00067 -0.02201 -0.40738 -0.42939 2.81430 D10 -0.92567 -0.00032 -0.02099 -0.40478 -0.42578 -1.35145 D11 1.02980 -0.00067 -0.00091 0.00502 0.00412 1.03392 D12 -1.02580 0.00002 0.00112 0.00736 0.00847 -1.01732 D13 -3.13658 -0.00024 0.00026 0.00565 0.00592 -3.13066 D14 -1.08730 -0.00048 -0.00209 0.00776 0.00567 -1.08163 D15 3.14029 0.00021 -0.00007 0.01010 0.01002 -3.13287 D16 1.02951 -0.00005 -0.00092 0.00839 0.00746 1.03697 D17 -3.13761 0.00014 0.00021 0.00817 0.00838 -3.12923 D18 1.08998 0.00083 0.00223 0.01050 0.01273 1.10271 D19 -1.02080 0.00057 0.00138 0.00879 0.01017 -1.01063 D20 1.51887 -0.00096 -0.00271 -0.24848 -0.25118 1.26769 D21 -1.60358 -0.00065 -0.00171 -0.23206 -0.23379 -1.83737 D22 -2.65293 -0.00062 -0.00182 -0.24945 -0.25126 -2.90419 D23 0.50780 -0.00031 -0.00082 -0.23303 -0.23387 0.27393 D24 -0.57727 -0.00093 -0.00280 -0.24754 -0.25033 -0.82760 D25 2.58346 -0.00062 -0.00180 -0.23112 -0.23294 2.35052 D26 -0.02814 -0.00043 -0.00147 -0.01159 -0.01308 -0.04122 D27 3.11728 -0.00038 -0.00127 -0.01038 -0.01167 3.10562 D28 3.13324 -0.00010 -0.00044 0.00540 0.00498 3.13822 D29 -0.00452 -0.00006 -0.00024 0.00661 0.00639 0.00188 Item Value Threshold Converged? Maximum Force 0.004968 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 1.172194 0.001800 NO RMS Displacement 0.274471 0.001200 NO Predicted change in Energy=-2.287174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466218 2.953847 0.518253 2 1 0 -1.974875 2.012541 0.360444 3 1 0 -3.539212 2.941383 0.527396 4 6 0 -1.784508 4.071897 0.693849 5 1 0 -2.310321 4.999323 0.845676 6 6 0 -0.283732 4.173312 0.681896 7 1 0 0.057923 4.835524 1.471065 8 1 0 0.152566 3.197563 0.855567 9 6 0 0.222070 4.737162 -0.675579 10 1 0 -0.207521 5.718103 -0.838060 11 1 0 -0.123568 4.084859 -1.467992 12 6 0 1.730164 4.824240 -0.692118 13 1 0 2.255001 3.888120 -0.767851 14 6 0 2.410481 5.951184 -0.580818 15 1 0 1.916427 6.902182 -0.506375 16 1 0 3.483353 5.963593 -0.564968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073489 0.000000 3 H 1.073105 1.826956 0.000000 4 C 1.321211 2.094838 2.093980 0.000000 5 H 2.077374 3.044477 2.417973 1.076871 0.000000 6 C 2.505418 2.762648 3.484202 1.504246 2.194580 7 H 3.289353 3.651709 4.173447 2.140500 2.454897 8 H 2.651642 2.485041 3.715177 2.131400 3.051597 9 C 3.439817 3.650133 4.338111 2.518782 2.965796 10 H 3.818692 4.276815 4.546956 2.746567 2.788078 11 H 3.272975 3.326412 4.117734 2.726251 3.312279 12 C 4.751105 4.768737 5.727014 3.852252 4.326775 13 H 4.981651 4.762636 6.012227 4.299764 4.967938 14 C 5.828737 5.969106 6.759133 4.770160 5.022638 15 H 5.987219 6.308898 6.820602 4.811234 4.828489 16 H 6.754949 6.801430 7.722916 5.737028 6.040396 6 7 8 9 10 6 C 0.000000 7 H 1.085376 0.000000 8 H 1.082868 1.752344 0.000000 9 C 1.554510 2.155156 2.172465 0.000000 10 H 2.168515 2.486255 3.057966 1.083141 0.000000 11 H 2.157660 3.038830 2.502492 1.082997 1.752527 12 C 2.523371 2.734205 2.744125 1.510697 2.138905 13 H 2.937391 3.276808 2.744557 2.205039 3.068840 14 C 3.466130 3.315034 3.839767 2.504391 2.640915 15 H 3.701273 3.411067 4.323227 2.754412 2.454223 16 H 4.353241 4.141442 4.556642 3.486020 3.709096 11 12 13 14 15 11 H 0.000000 12 C 2.141259 0.000000 13 H 2.487266 1.075876 0.000000 14 C 3.269809 1.321068 2.077351 0.000000 15 H 3.608822 2.094525 3.044269 1.074257 0.000000 16 H 4.165930 2.094746 2.420248 1.073061 1.827468 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 2.892695 -0.294325 0.104485 2 1 0 2.840166 -1.338327 -0.139805 3 1 0 3.827330 0.063069 0.492146 4 6 0 1.859093 0.511052 -0.064728 5 1 0 1.945968 1.552575 0.194757 6 6 0 0.515339 0.084768 -0.589476 7 1 0 0.128405 0.822584 -1.285141 8 1 0 0.608435 -0.854621 -1.120026 9 6 0 -0.508034 -0.069994 0.570377 10 1 0 -0.606391 0.875560 1.089460 11 1 0 -0.122804 -0.798941 1.272600 12 6 0 -1.852993 -0.512887 0.043939 13 1 0 -1.916166 -1.535050 -0.285762 14 6 0 -2.905382 0.278238 -0.064785 15 1 0 -2.875626 1.302462 0.257873 16 1 0 -3.833628 -0.070421 -0.474974 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7300237 1.4057214 1.3852246 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 213.7518168256 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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996308 -0.085803 -0.002681 -0.001305 Ang= -9.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722548. 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) = -231.691899550 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0018 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 0.003304855 0.007083640 0.001059686 2 1 0.000161938 -0.001089085 0.000640886 3 1 -0.000074075 -0.000388847 -0.000745958 4 6 -0.006415307 -0.004365954 0.001745053 5 1 -0.000679446 -0.000403315 -0.000749899 6 6 0.001122578 0.000101793 -0.001613499 7 1 -0.000482792 -0.000869531 -0.000040560 8 1 0.001383372 -0.000870756 -0.000540349 9 6 0.003291823 -0.000414526 0.001297452 10 1 -0.000604979 0.000685977 -0.000196643 11 1 -0.000739512 -0.000414873 -0.000802389 12 6 0.002045194 0.006941043 0.000833117 13 1 0.000116449 -0.000432086 0.000334145 14 6 -0.002851691 -0.006445048 -0.001257455 15 1 0.000247415 0.000396766 0.000146656 16 1 0.000174179 0.000484804 -0.000110244 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083640 RMS 0.002313472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006621151 RMS 0.001322533 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.16D-04 DEPred=-2.29D-03 R= 2.69D-01 Trust test= 2.69D-01 RLast= 1.22D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00363 0.00417 0.02490 0.02617 Eigenvalues --- 0.03606 0.03689 0.04936 0.05268 0.05402 Eigenvalues --- 0.05430 0.05567 0.07019 0.08564 0.08917 Eigenvalues --- 0.12033 0.12349 0.12661 0.13251 0.13585 Eigenvalues --- 0.15459 0.15836 0.16611 0.19411 0.20713 Eigenvalues --- 0.21190 0.24961 0.29750 0.29932 0.36068 Eigenvalues --- 0.39935 0.40178 0.40541 0.40601 0.40651 Eigenvalues --- 0.40725 0.40743 0.40765 0.40829 0.41946 Eigenvalues --- 0.60043 14.58490 RFO step: Lambda=-4.21507305D-04 EMin= 1.69953411D-03 Quartic linear search produced a step of -0.31589. Iteration 1 RMS(Cart)= 0.05758083 RMS(Int)= 0.00159807 Iteration 2 RMS(Cart)= 0.00213255 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 0.00093 0.00029 0.00076 0.00105 2.02965 R2 2.02787 0.00007 0.00009 0.00018 0.00028 2.02815 R3 2.49673 -0.00662 -0.00487 -0.01319 -0.01806 2.47866 R4 2.03499 -0.00012 -0.00024 -0.00132 -0.00156 2.03343 R5 2.84261 0.00365 0.00247 0.00751 0.00999 2.85260 R6 2.05106 -0.00071 -0.00017 -0.00177 -0.00194 2.04912 R7 2.04632 0.00126 0.00004 -0.00031 -0.00027 2.04606 R8 2.93760 0.00062 -0.00129 0.00009 -0.00120 2.93640 R9 2.04684 0.00089 0.00018 -0.00049 -0.00031 2.04653 R10 2.04657 0.00107 0.00011 0.00074 0.00085 2.04742 R11 2.85480 -0.00021 0.00108 -0.00464 -0.00355 2.85125 R12 2.03311 0.00041 -0.00027 0.00034 0.00007 2.03318 R13 2.49646 -0.00610 -0.00479 -0.01330 -0.01809 2.47837 R14 2.03005 0.00025 0.00029 -0.00018 0.00011 2.03016 R15 2.02779 0.00018 0.00006 0.00026 0.00032 2.02812 A1 2.03614 -0.00055 -0.00038 -0.00061 -0.00099 2.03514 A2 2.12399 0.00008 0.00047 0.00066 0.00113 2.12512 A3 2.12306 0.00047 -0.00009 -0.00006 -0.00015 2.12292 A4 2.08931 -0.00045 -0.00047 -0.00022 -0.00069 2.08863 A5 2.17825 -0.00078 -0.00023 -0.00478 -0.00500 2.17325 A6 2.01552 0.00123 0.00073 0.00487 0.00561 2.02113 A7 1.92774 -0.00094 -0.00147 0.00024 -0.00122 1.92651 A8 1.91767 0.00040 -0.00174 -0.00402 -0.00577 1.91190 A9 1.93480 0.00156 0.00274 -0.00079 0.00195 1.93675 A10 1.88213 0.00015 0.00092 0.00650 0.00743 1.88956 A11 1.88726 -0.00014 0.00094 0.00033 0.00127 1.88853 A12 1.91324 -0.00109 -0.00140 -0.00201 -0.00343 1.90982 A13 1.90757 -0.00015 -0.00002 -0.00045 -0.00048 1.90709 A14 1.89297 -0.00070 0.00038 -0.00017 0.00020 1.89317 A15 1.93401 0.00119 0.00111 0.00054 0.00165 1.93566 A16 1.88509 0.00000 0.00098 0.00521 0.00619 1.89128 A17 1.91993 -0.00032 -0.00102 -0.00321 -0.00423 1.91571 A18 1.92336 -0.00005 -0.00141 -0.00174 -0.00314 1.92022 A19 2.02372 -0.00080 0.00129 -0.00477 -0.00350 2.02022 A20 2.16800 0.00139 -0.00109 0.00408 0.00297 2.17098 A21 2.09089 -0.00059 -0.00007 0.00098 0.00090 2.09178 A22 2.12254 0.00024 0.00027 0.00023 0.00050 2.12304 A23 2.12468 0.00036 0.00023 -0.00023 -0.00001 2.12467 A24 2.03595 -0.00060 -0.00049 0.00001 -0.00048 2.03547 D1 3.13732 0.00048 -0.00126 0.00499 0.00375 3.14107 D2 0.01152 0.00091 -0.00544 0.01498 0.00953 0.02105 D3 -0.00549 0.00037 -0.00068 0.00293 0.00226 -0.00323 D4 -3.13130 0.00080 -0.00486 0.01292 0.00805 -3.12325 D5 -2.41672 0.00041 0.14051 -0.01478 0.12572 -2.29099 D6 -0.34248 0.00026 0.13966 -0.00913 0.13052 -0.21196 D7 1.77495 0.00019 0.13852 -0.01484 0.12367 1.89862 D8 0.74006 0.00084 0.13649 -0.00514 0.13136 0.87142 D9 2.81430 0.00069 0.13564 0.00051 0.13615 2.95046 D10 -1.35145 0.00062 0.13450 -0.00520 0.12930 -1.22215 D11 1.03392 -0.00066 -0.00130 -0.00381 -0.00511 1.02881 D12 -1.01732 -0.00017 -0.00268 -0.00970 -0.01238 -1.02970 D13 -3.13066 -0.00039 -0.00187 -0.00777 -0.00964 -3.14031 D14 -1.08163 -0.00037 -0.00179 -0.00383 -0.00562 -1.08725 D15 -3.13287 0.00012 -0.00317 -0.00972 -0.01289 3.13743 D16 1.03697 -0.00010 -0.00236 -0.00779 -0.01015 1.02682 D17 -3.12923 0.00014 -0.00265 -0.01069 -0.01334 3.14062 D18 1.10271 0.00063 -0.00402 -0.01658 -0.02060 1.08211 D19 -1.01063 0.00040 -0.00321 -0.01466 -0.01787 -1.02850 D20 1.26769 -0.00038 0.07934 -0.11598 -0.03665 1.23104 D21 -1.83737 -0.00057 0.07385 -0.12522 -0.05136 -1.88873 D22 -2.90419 0.00000 0.07937 -0.11833 -0.03897 -2.94316 D23 0.27393 -0.00019 0.07388 -0.12756 -0.05368 0.22025 D24 -0.82760 -0.00024 0.07908 -0.11498 -0.03591 -0.86351 D25 2.35052 -0.00043 0.07358 -0.12421 -0.05062 2.29990 D26 -0.04122 0.00019 0.00413 0.01365 0.01780 -0.02342 D27 3.10562 0.00023 0.00369 0.01142 0.01511 3.12073 D28 3.13822 0.00000 -0.00157 0.00419 0.00260 3.14083 D29 0.00188 0.00004 -0.00202 0.00196 -0.00008 0.00180 Item Value Threshold Converged? Maximum Force 0.006621 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.261619 0.001800 NO RMS Displacement 0.057573 0.001200 NO Predicted change in Energy=-4.017148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476986 2.946124 0.567124 2 1 0 -1.991298 1.990603 0.498887 3 1 0 -3.550195 2.941465 0.558908 4 6 0 -1.794555 4.062500 0.658891 5 1 0 -2.315836 5.001525 0.725036 6 6 0 -0.287381 4.146633 0.653575 7 1 0 0.059048 4.768011 1.471918 8 1 0 0.131127 3.155971 0.779017 9 6 0 0.230493 4.761835 -0.676035 10 1 0 -0.190334 5.752044 -0.799431 11 1 0 -0.109790 4.141669 -1.496679 12 6 0 1.737086 4.843612 -0.680579 13 1 0 2.255975 3.904077 -0.755539 14 6 0 2.418655 5.959310 -0.577139 15 1 0 1.930211 6.913158 -0.501313 16 1 0 3.491809 5.966296 -0.566259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074044 0.000000 3 H 1.073251 1.826993 0.000000 4 C 1.311651 2.087359 2.085423 0.000000 5 H 2.067748 3.036795 2.407299 1.076047 0.000000 6 C 2.498614 2.752405 3.479562 1.509530 2.202402 7 H 3.251061 3.586741 4.146866 2.143503 2.500487 8 H 2.625107 2.437466 3.694130 2.131778 3.065389 9 C 3.488939 3.741193 4.374064 2.524265 2.916203 10 H 3.869036 4.367785 4.586187 2.748597 2.721220 11 H 3.360391 3.485604 4.183577 2.737002 3.246846 12 C 4.787027 4.840625 5.754114 3.857046 4.292652 13 H 5.006799 4.824344 6.030423 4.293309 4.929295 14 C 5.861393 6.029606 6.784185 4.782969 5.002840 15 H 6.025139 6.372612 6.850786 4.831791 4.815307 16 H 6.784727 6.856029 7.746317 5.750746 6.027186 6 7 8 9 10 6 C 0.000000 7 H 1.084347 0.000000 8 H 1.082727 1.756127 0.000000 9 C 1.553875 2.154793 2.169297 0.000000 10 H 2.167484 2.487879 3.055230 1.082975 0.000000 11 H 2.157581 3.038648 2.491672 1.083446 1.756688 12 C 2.522739 2.730343 2.749119 1.508817 2.134085 13 H 2.917721 3.245679 2.725712 2.201056 3.066160 14 C 3.481821 3.344484 3.864020 2.496353 2.626631 15 H 3.728959 3.463603 4.358027 2.747318 2.435933 16 H 4.368231 4.168201 4.582781 3.478356 3.695734 11 12 13 14 15 11 H 0.000000 12 C 2.137684 0.000000 13 H 2.490499 1.075914 0.000000 14 C 3.246907 1.311494 2.069365 0.000000 15 H 3.582389 2.086253 3.037321 1.074315 0.000000 16 H 4.143243 2.086275 2.411609 1.073233 1.827390 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 2.918570 -0.256257 0.115962 2 1 0 2.903428 -1.320512 -0.027926 3 1 0 3.843547 0.169857 0.454651 4 6 0 1.862023 0.486501 -0.113054 5 1 0 1.914577 1.549906 0.042789 6 6 0 0.524621 -0.045596 -0.567925 7 1 0 0.158442 0.526184 -1.413377 8 1 0 0.631596 -1.077717 -0.877086 9 6 0 -0.527183 0.045980 0.572185 10 1 0 -0.631444 1.079014 0.880091 11 1 0 -0.167413 -0.527623 1.417998 12 6 0 -1.862852 -0.487849 0.116615 13 1 0 -1.915338 -1.552412 -0.030154 14 6 0 -2.915419 0.256854 -0.123257 15 1 0 -2.895256 1.322151 0.014176 16 1 0 -3.840703 -0.166651 -0.464315 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2586171 1.3906168 1.3739418 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 213.8029676122 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996221 0.086840 0.001099 -0.000800 Ang= 9.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722474. 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) = -231.692271831 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.003557743 -0.003971126 -0.000274554 2 1 -0.000275842 -0.000716260 0.000215282 3 1 -0.000148725 -0.000825197 -0.000281964 4 6 0.003492769 0.004784850 0.001505401 5 1 0.000025187 0.000705693 -0.000255237 6 6 -0.002344137 0.000475965 -0.002240302 7 1 0.000017092 -0.000503046 0.000667783 8 1 0.001546399 -0.000708659 0.000505969 9 6 0.002300363 -0.000800830 0.002238739 10 1 -0.001110437 0.000600323 -0.000728935 11 1 -0.001065654 0.000141287 -0.000837892 12 6 -0.003450147 -0.004157202 -0.001187268 13 1 0.000200263 -0.000624851 0.000316859 14 6 0.003730666 0.004213119 0.000320574 15 1 0.000493619 0.000618445 -0.000147048 16 1 0.000146328 0.000767490 0.000182593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004784850 RMS 0.001834568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007062601 RMS 0.001307240 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.72D-04 DEPred=-4.02D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 8.4853D-01 1.0224D+00 Trust test= 9.27D-01 RLast= 3.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00359 0.00453 0.02469 0.02606 Eigenvalues --- 0.03552 0.03688 0.04943 0.05265 0.05402 Eigenvalues --- 0.05429 0.05567 0.07036 0.08565 0.08929 Eigenvalues --- 0.12039 0.12351 0.12667 0.13255 0.13577 Eigenvalues --- 0.15459 0.15840 0.16576 0.19517 0.20780 Eigenvalues --- 0.21241 0.24969 0.29693 0.30306 0.37217 Eigenvalues --- 0.39938 0.40180 0.40540 0.40591 0.40661 Eigenvalues --- 0.40728 0.40744 0.40771 0.40821 0.42607 Eigenvalues --- 0.60040 14.85811 RFO step: Lambda=-2.62419974D-05 EMin= 1.61649881D-03 Quartic linear search produced a step of -0.06096. Iteration 1 RMS(Cart)= 0.00866381 RMS(Int)= 0.00004278 Iteration 2 RMS(Cart)= 0.00004746 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00050 -0.00006 0.00017 0.00010 2.02975 R2 2.02815 0.00015 -0.00002 -0.00001 -0.00003 2.02812 R3 2.47866 0.00679 0.00110 0.00103 0.00213 2.48079 R4 2.03343 0.00059 0.00009 -0.00013 -0.00004 2.03340 R5 2.85260 0.00047 -0.00061 -0.00213 -0.00274 2.84986 R6 2.04912 0.00022 0.00012 -0.00006 0.00006 2.04918 R7 2.04606 0.00130 0.00002 0.00031 0.00033 2.04638 R8 2.93640 0.00058 0.00007 -0.00077 -0.00069 2.93571 R9 2.04653 0.00106 0.00002 0.00043 0.00045 2.04697 R10 2.04742 0.00089 -0.00005 0.00052 0.00047 2.04788 R11 2.85125 0.00116 0.00022 0.00133 0.00155 2.85280 R12 2.03318 0.00062 0.00000 0.00018 0.00017 2.03336 R13 2.47837 0.00706 0.00110 0.00106 0.00216 2.48052 R14 2.03016 0.00031 -0.00001 0.00013 0.00012 2.03028 R15 2.02812 0.00015 -0.00002 -0.00002 -0.00004 2.02807 A1 2.03514 -0.00095 0.00006 -0.00016 -0.00010 2.03505 A2 2.12512 0.00019 -0.00007 -0.00030 -0.00037 2.12475 A3 2.12292 0.00076 0.00001 0.00045 0.00046 2.12338 A4 2.08863 0.00000 0.00004 0.00053 0.00057 2.08920 A5 2.17325 0.00073 0.00031 0.00003 0.00033 2.17358 A6 2.02113 -0.00073 -0.00034 -0.00061 -0.00095 2.02018 A7 1.92651 -0.00065 0.00007 0.00041 0.00048 1.92700 A8 1.91190 0.00054 0.00035 0.00086 0.00121 1.91311 A9 1.93675 0.00077 -0.00012 -0.00121 -0.00133 1.93542 A10 1.88956 -0.00036 -0.00045 -0.00069 -0.00114 1.88841 A11 1.88853 0.00013 -0.00008 0.00176 0.00168 1.89021 A12 1.90982 -0.00047 0.00021 -0.00112 -0.00091 1.90891 A13 1.90709 -0.00005 0.00003 0.00090 0.00093 1.90802 A14 1.89317 -0.00052 -0.00001 -0.00117 -0.00118 1.89199 A15 1.93566 0.00083 -0.00010 0.00288 0.00278 1.93844 A16 1.89128 -0.00044 -0.00038 -0.00125 -0.00162 1.88965 A17 1.91571 0.00005 0.00026 -0.00026 -0.00001 1.91570 A18 1.92022 0.00009 0.00019 -0.00118 -0.00099 1.91923 A19 2.02022 -0.00079 0.00021 0.00085 0.00105 2.02127 A20 2.17098 0.00135 -0.00018 -0.00003 -0.00021 2.17076 A21 2.09178 -0.00055 -0.00005 -0.00065 -0.00071 2.09107 A22 2.12304 0.00044 -0.00003 0.00025 0.00022 2.12327 A23 2.12467 0.00057 0.00000 0.00011 0.00011 2.12478 A24 2.03547 -0.00101 0.00003 -0.00036 -0.00033 2.03514 D1 3.14107 0.00016 -0.00023 0.00017 -0.00006 3.14101 D2 0.02105 0.00030 -0.00058 0.00297 0.00239 0.02344 D3 -0.00323 0.00012 -0.00014 0.00009 -0.00005 -0.00328 D4 -3.12325 0.00026 -0.00049 0.00289 0.00240 -3.12085 D5 -2.29099 0.00041 -0.00766 0.01490 0.00723 -2.28376 D6 -0.21196 -0.00010 -0.00796 0.01483 0.00688 -0.20508 D7 1.89862 0.00016 -0.00754 0.01322 0.00568 1.90430 D8 0.87142 0.00053 -0.00801 0.01759 0.00958 0.88100 D9 2.95046 0.00002 -0.00830 0.01752 0.00922 2.95968 D10 -1.22215 0.00029 -0.00788 0.01591 0.00803 -1.21412 D11 1.02881 -0.00083 0.00031 -0.00719 -0.00688 1.02193 D12 -1.02970 0.00003 0.00075 -0.00553 -0.00477 -1.03447 D13 -3.14031 -0.00027 0.00059 -0.00509 -0.00450 3.13838 D14 -1.08725 -0.00060 0.00034 -0.00808 -0.00774 -1.09499 D15 3.13743 0.00026 0.00079 -0.00642 -0.00564 3.13179 D16 1.02682 -0.00004 0.00062 -0.00598 -0.00536 1.02146 D17 3.14062 0.00003 0.00081 -0.00763 -0.00682 3.13380 D18 1.08211 0.00088 0.00126 -0.00597 -0.00472 1.07739 D19 -1.02850 0.00059 0.00109 -0.00553 -0.00444 -1.03294 D20 1.23104 -0.00047 0.00223 0.01543 0.01767 1.24871 D21 -1.88873 -0.00037 0.00313 0.00625 0.00938 -1.87935 D22 -2.94316 0.00004 0.00238 0.01825 0.02062 -2.92254 D23 0.22025 0.00014 0.00327 0.00906 0.01233 0.23259 D24 -0.86351 -0.00041 0.00219 0.01582 0.01801 -0.84550 D25 2.29990 -0.00031 0.00309 0.00664 0.00972 2.30962 D26 -0.02342 -0.00023 -0.00108 0.00889 0.00780 -0.01562 D27 3.12073 -0.00015 -0.00092 0.00836 0.00743 3.12817 D28 3.14083 -0.00012 -0.00016 -0.00066 -0.00082 3.14001 D29 0.00180 -0.00005 0.00000 -0.00120 -0.00119 0.00061 Item Value Threshold Converged? Maximum Force 0.007063 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.036813 0.001800 NO RMS Displacement 0.008665 0.001200 NO Predicted change in Energy=-1.467722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479301 2.948324 0.570929 2 1 0 -1.995869 1.990997 0.511698 3 1 0 -3.552465 2.946300 0.558902 4 6 0 -1.793259 4.064291 0.656689 5 1 0 -2.311399 5.005622 0.713809 6 6 0 -0.287322 4.144560 0.653155 7 1 0 0.060244 4.764299 1.472299 8 1 0 0.129823 3.153127 0.778545 9 6 0 0.231644 4.757583 -0.676607 10 1 0 -0.192312 5.746070 -0.805071 11 1 0 -0.106440 4.133851 -1.495782 12 6 0 1.738798 4.843904 -0.682497 13 1 0 2.261329 3.907621 -0.772631 14 6 0 2.417548 5.961988 -0.572036 15 1 0 1.926314 6.913220 -0.481832 16 1 0 3.490697 5.973074 -0.569187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074099 0.000000 3 H 1.073234 1.826971 0.000000 4 C 1.312780 2.088210 2.086689 0.000000 5 H 2.069077 3.037823 2.409367 1.076027 0.000000 6 C 2.498502 2.752631 3.479349 1.508079 2.200452 7 H 3.249542 3.583512 4.146213 2.142593 2.501646 8 H 2.625372 2.437278 3.694628 2.131506 3.065207 9 C 3.489841 3.745381 4.373410 2.521620 2.908925 10 H 3.866662 4.368898 4.581458 2.743748 2.710311 11 H 3.362624 3.491667 4.184148 2.735568 3.241006 12 C 4.791311 4.849012 5.756687 3.857026 4.287181 13 H 5.019858 4.842177 6.041301 4.301998 4.932032 14 C 5.862395 6.035023 6.783396 4.779322 4.993093 15 H 6.019813 6.371727 6.843727 4.821603 4.798614 16 H 6.788950 6.864958 7.748553 5.750341 6.020495 6 7 8 9 10 6 C 0.000000 7 H 1.084378 0.000000 8 H 1.082900 1.755566 0.000000 9 C 1.553509 2.155741 2.168436 0.000000 10 H 2.168013 2.492803 3.055317 1.083211 0.000000 11 H 2.156563 3.038873 2.488012 1.083693 1.756048 12 C 2.525513 2.732586 2.753574 1.509636 2.134974 13 H 2.929954 3.258585 2.742029 2.202561 3.066154 14 C 3.481445 3.342251 3.866194 2.497940 2.629125 15 H 3.722077 3.452348 4.353645 2.748930 2.440348 16 H 4.371614 4.170948 4.589548 3.479997 3.697530 11 12 13 14 15 11 H 0.000000 12 C 2.137876 0.000000 13 H 2.486052 1.076005 0.000000 14 C 3.250524 1.312637 2.070040 0.000000 15 H 3.589579 2.087462 3.038161 1.074379 0.000000 16 H 4.144962 2.087345 2.412225 1.073210 1.827239 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 2.920538 -0.253919 0.111392 2 1 0 2.910228 -1.316120 -0.047709 3 1 0 3.843476 0.171342 0.456602 4 6 0 1.859615 0.487549 -0.107829 5 1 0 1.906352 1.548902 0.062992 6 6 0 0.525277 -0.043863 -0.567659 7 1 0 0.158978 0.531958 -1.410351 8 1 0 0.633554 -1.074020 -0.883453 9 6 0 -0.526343 0.037661 0.572884 10 1 0 -0.628226 1.067305 0.893511 11 1 0 -0.166469 -0.545536 1.412385 12 6 0 -1.864987 -0.489279 0.115317 13 1 0 -1.926035 -1.554317 -0.025232 14 6 0 -2.914343 0.261827 -0.124906 15 1 0 -2.886834 1.327741 0.006851 16 1 0 -3.843564 -0.157107 -0.460796 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2472838 1.3903932 1.3735562 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 213.7656301345 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003554 -0.000019 0.000026 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722474. 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) = -231.692287956 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 -0.002769274 -0.002721518 -0.000127719 2 1 -0.000272907 -0.000647546 0.000172713 3 1 -0.000142115 -0.000750523 -0.000205411 4 6 0.002070196 0.003377740 0.001274409 5 1 -0.000127578 0.000641437 -0.000205904 6 6 -0.001435440 0.000227838 -0.002030691 7 1 0.000020876 -0.000330590 0.000550199 8 1 0.001412736 -0.000664870 0.000534239 9 6 0.002558574 -0.000617409 0.001989959 10 1 -0.000970468 0.000509344 -0.000509654 11 1 -0.000942939 0.000237142 -0.000748953 12 6 -0.002925333 -0.002911930 -0.001685744 13 1 0.000088432 -0.000587227 0.000526566 14 6 0.002835353 0.003002968 0.000407450 15 1 0.000448973 0.000557368 -0.000294118 16 1 0.000150914 0.000677778 0.000352659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377740 RMS 0.001415639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005425500 RMS 0.001047881 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.61D-05 DEPred=-1.47D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 1.4270D+00 1.4213D-01 Trust test= 1.10D+00 RLast= 4.74D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00350 0.00468 0.02445 0.02652 Eigenvalues --- 0.03555 0.03771 0.04920 0.05254 0.05401 Eigenvalues --- 0.05423 0.05577 0.07115 0.08567 0.08948 Eigenvalues --- 0.12004 0.12347 0.12664 0.13277 0.13573 Eigenvalues --- 0.15463 0.15841 0.16553 0.19309 0.20778 Eigenvalues --- 0.21166 0.25027 0.29774 0.30202 0.36353 Eigenvalues --- 0.39943 0.40179 0.40543 0.40622 0.40644 Eigenvalues --- 0.40723 0.40744 0.40765 0.40824 0.42507 Eigenvalues --- 0.60041 11.19262 RFO step: Lambda=-9.10880661D-06 EMin= 1.90670197D-03 Quartic linear search produced a step of 0.11279. Iteration 1 RMS(Cart)= 0.00674060 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00044 0.00001 -0.00008 -0.00007 2.02969 R2 2.02812 0.00015 0.00000 -0.00002 -0.00002 2.02809 R3 2.48079 0.00518 0.00024 0.00016 0.00040 2.48120 R4 2.03340 0.00061 0.00000 0.00000 0.00000 2.03340 R5 2.84986 0.00125 -0.00031 -0.00072 -0.00103 2.84883 R6 2.04918 0.00023 0.00001 -0.00004 -0.00003 2.04914 R7 2.04638 0.00121 0.00004 -0.00003 0.00001 2.04640 R8 2.93571 0.00073 -0.00008 -0.00007 -0.00015 2.93556 R9 2.04697 0.00091 0.00005 0.00001 0.00006 2.04703 R10 2.04788 0.00072 0.00005 0.00005 0.00010 2.04798 R11 2.85280 0.00064 0.00017 -0.00033 -0.00015 2.85265 R12 2.03336 0.00051 0.00002 0.00002 0.00004 2.03339 R13 2.48052 0.00543 0.00024 0.00014 0.00039 2.48091 R14 2.03028 0.00026 0.00001 -0.00006 -0.00004 2.03024 R15 2.02807 0.00016 0.00000 -0.00003 -0.00003 2.02804 A1 2.03505 -0.00087 -0.00001 0.00029 0.00028 2.03532 A2 2.12475 0.00020 -0.00004 -0.00020 -0.00024 2.12452 A3 2.12338 0.00067 0.00005 -0.00009 -0.00004 2.12334 A4 2.08920 -0.00017 0.00006 0.00036 0.00042 2.08962 A5 2.17358 0.00074 0.00004 0.00002 0.00006 2.17364 A6 2.02018 -0.00057 -0.00011 -0.00041 -0.00051 2.01966 A7 1.92700 -0.00065 0.00005 0.00039 0.00045 1.92744 A8 1.91311 0.00036 0.00014 -0.00001 0.00013 1.91323 A9 1.93542 0.00105 -0.00015 -0.00122 -0.00137 1.93404 A10 1.88841 -0.00027 -0.00013 0.00038 0.00026 1.88867 A11 1.89021 -0.00009 0.00019 0.00036 0.00055 1.89076 A12 1.90891 -0.00044 -0.00010 0.00014 0.00004 1.90894 A13 1.90802 -0.00004 0.00010 0.00025 0.00035 1.90837 A14 1.89199 -0.00037 -0.00013 -0.00031 -0.00044 1.89155 A15 1.93844 0.00052 0.00031 0.00038 0.00069 1.93913 A16 1.88965 -0.00041 -0.00018 0.00008 -0.00011 1.88954 A17 1.91570 0.00013 0.00000 0.00010 0.00010 1.91579 A18 1.91923 0.00014 -0.00011 -0.00051 -0.00062 1.91861 A19 2.02127 -0.00082 0.00012 -0.00024 -0.00013 2.02115 A20 2.17076 0.00125 -0.00002 0.00004 0.00001 2.17078 A21 2.09107 -0.00043 -0.00008 0.00022 0.00013 2.09121 A22 2.12327 0.00039 0.00003 -0.00012 -0.00010 2.12317 A23 2.12478 0.00052 0.00001 -0.00014 -0.00013 2.12466 A24 2.03514 -0.00091 -0.00004 0.00026 0.00022 2.03536 D1 3.14101 0.00015 -0.00001 -0.00019 -0.00020 3.14081 D2 0.02344 0.00023 0.00027 0.00106 0.00133 0.02477 D3 -0.00328 0.00009 -0.00001 -0.00014 -0.00015 -0.00343 D4 -3.12085 0.00017 0.00027 0.00111 0.00138 -3.11947 D5 -2.28376 0.00038 0.00082 -0.00487 -0.00405 -2.28781 D6 -0.20508 -0.00013 0.00078 -0.00416 -0.00338 -0.20846 D7 1.90430 0.00024 0.00064 -0.00478 -0.00414 1.90017 D8 0.88100 0.00045 0.00108 -0.00367 -0.00259 0.87841 D9 2.95968 -0.00006 0.00104 -0.00296 -0.00192 2.95776 D10 -1.21412 0.00031 0.00091 -0.00358 -0.00267 -1.21680 D11 1.02193 -0.00073 -0.00078 -0.00166 -0.00243 1.01950 D12 -1.03447 0.00000 -0.00054 -0.00171 -0.00225 -1.03673 D13 3.13838 -0.00025 -0.00051 -0.00112 -0.00163 3.13675 D14 -1.09499 -0.00051 -0.00087 -0.00162 -0.00249 -1.09748 D15 3.13179 0.00022 -0.00064 -0.00167 -0.00231 3.12949 D16 1.02146 -0.00004 -0.00060 -0.00108 -0.00168 1.01978 D17 3.13380 0.00011 -0.00077 -0.00236 -0.00313 3.13067 D18 1.07739 0.00083 -0.00053 -0.00242 -0.00295 1.07444 D19 -1.03294 0.00058 -0.00050 -0.00182 -0.00232 -1.03526 D20 1.24871 -0.00057 0.00199 -0.01084 -0.00884 1.23987 D21 -1.87935 -0.00025 0.00106 -0.01217 -0.01112 -1.89047 D22 -2.92254 -0.00019 0.00233 -0.01021 -0.00788 -2.93042 D23 0.23259 0.00013 0.00139 -0.01155 -0.01015 0.22243 D24 -0.84550 -0.00052 0.00203 -0.01036 -0.00833 -0.85383 D25 2.30962 -0.00021 0.00110 -0.01170 -0.01061 2.29902 D26 -0.01562 -0.00046 0.00088 0.00122 0.00210 -0.01352 D27 3.12817 -0.00041 0.00084 0.00129 0.00212 3.13029 D28 3.14001 -0.00014 -0.00009 -0.00017 -0.00026 3.13975 D29 0.00061 -0.00008 -0.00013 -0.00010 -0.00023 0.00038 Item Value Threshold Converged? Maximum Force 0.005425 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.026196 0.001800 NO RMS Displacement 0.006738 0.001200 NO Predicted change in Energy=-4.728042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480307 2.949435 0.565967 2 1 0 -1.998154 1.991777 0.502456 3 1 0 -3.553438 2.949322 0.551961 4 6 0 -1.792451 4.063954 0.658992 5 1 0 -2.308721 5.006060 0.720096 6 6 0 -0.286935 4.141922 0.656955 7 1 0 0.061291 4.759372 1.477522 8 1 0 0.128733 3.149569 0.780004 9 6 0 0.232109 4.756935 -0.671766 10 1 0 -0.192705 5.745148 -0.799751 11 1 0 -0.105174 4.133490 -1.491559 12 6 0 1.739119 4.844336 -0.678078 13 1 0 2.262256 3.907712 -0.761102 14 6 0 2.417112 5.964128 -0.578357 15 1 0 1.925056 6.915595 -0.495695 16 1 0 3.490238 5.976077 -0.577261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074064 0.000000 3 H 1.073222 1.827087 0.000000 4 C 1.312994 2.088237 2.086848 0.000000 5 H 2.069518 3.038046 2.409930 1.076027 0.000000 6 C 2.498237 2.752320 3.478988 1.507534 2.199622 7 H 3.250619 3.584920 4.147193 2.142418 2.500301 8 H 2.625444 2.437450 3.694655 2.131124 3.064527 9 C 3.486580 3.741520 4.369821 2.519917 2.907776 10 H 3.861906 4.363850 4.575838 2.741082 2.708082 11 H 3.358073 3.485169 4.179563 2.734338 3.241668 12 C 4.789766 4.847470 5.754583 3.856000 4.285563 13 H 5.017103 4.839265 6.038621 4.299038 4.928909 14 C 5.863665 6.036746 6.783372 4.781434 4.993733 15 H 6.022024 6.374313 6.844180 4.825455 4.800972 16 H 6.790798 6.867524 7.749178 5.752507 6.020962 6 7 8 9 10 6 C 0.000000 7 H 1.084360 0.000000 8 H 1.082906 1.755718 0.000000 9 C 1.553431 2.156067 2.168398 0.000000 10 H 2.168227 2.494442 3.055484 1.083242 0.000000 11 H 2.156205 3.038895 2.486526 1.083745 1.756047 12 C 2.525984 2.732936 2.755283 1.509555 2.134997 13 H 2.926452 3.252847 2.738926 2.202421 3.066676 14 C 3.486876 3.350816 3.873444 2.498055 2.628329 15 H 3.730250 3.466482 4.363157 2.748978 2.438711 16 H 4.376580 4.178538 4.596850 3.480035 3.696877 11 12 13 14 15 11 H 0.000000 12 C 2.137398 0.000000 13 H 2.487824 1.076024 0.000000 14 C 3.247630 1.312842 2.070319 0.000000 15 H 3.585204 2.087571 3.038338 1.074356 0.000000 16 H 4.142228 2.087443 2.412440 1.073193 1.827332 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 2.919666 -0.252107 0.118674 2 1 0 2.909781 -1.315916 -0.029066 3 1 0 3.841123 0.176935 0.463122 4 6 0 1.859477 0.487014 -0.112956 5 1 0 1.905009 1.550166 0.046635 6 6 0 0.527033 -0.049304 -0.570794 7 1 0 0.161427 0.518880 -1.418930 8 1 0 0.636653 -1.082144 -0.877242 9 6 0 -0.525329 0.041353 0.568269 10 1 0 -0.626485 1.073231 0.881968 11 1 0 -0.166321 -0.536458 1.411922 12 6 0 -1.864290 -0.487927 0.114611 13 1 0 -1.923668 -1.553077 -0.025954 14 6 0 -2.916614 0.261153 -0.120005 15 1 0 -2.890652 1.327024 0.012230 16 1 0 -3.846526 -0.159728 -0.451467 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2646896 1.3901235 1.3733469 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 213.7692839853 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003256 0.000025 -0.000071 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722430. 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) = -231.692295932 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.002634843 -0.002402700 -0.000095076 2 1 -0.000281373 -0.000679077 0.000161259 3 1 -0.000144264 -0.000763222 -0.000196516 4 6 0.001662928 0.003127903 0.001302192 5 1 -0.000204019 0.000599079 -0.000188622 6 6 -0.001244429 0.000236409 -0.002079253 7 1 0.000024013 -0.000319614 0.000544310 8 1 0.001445578 -0.000652139 0.000539814 9 6 0.002675077 -0.000664771 0.001972063 10 1 -0.000948777 0.000487315 -0.000486226 11 1 -0.000969469 0.000248735 -0.000741777 12 6 -0.002796300 -0.002631360 -0.001753625 13 1 0.000097751 -0.000569139 0.000547288 14 6 0.002698881 0.002725449 0.000407074 15 1 0.000457591 0.000563708 -0.000307959 16 1 0.000161654 0.000693425 0.000375054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003127903 RMS 0.001344423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005146557 RMS 0.001021028 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.98D-06 DEPred=-4.73D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 1.4270D+00 7.8336D-02 Trust test= 1.69D+00 RLast= 2.61D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00328 0.00432 0.02474 0.02694 Eigenvalues --- 0.03577 0.03777 0.04927 0.05218 0.05393 Eigenvalues --- 0.05419 0.05574 0.06940 0.08572 0.08970 Eigenvalues --- 0.11965 0.12347 0.12752 0.13178 0.13543 Eigenvalues --- 0.15419 0.15834 0.16438 0.19574 0.20662 Eigenvalues --- 0.21328 0.25079 0.29749 0.30651 0.38966 Eigenvalues --- 0.39955 0.40184 0.40541 0.40618 0.40651 Eigenvalues --- 0.40720 0.40744 0.40762 0.40827 0.46765 Eigenvalues --- 0.60050 3.72846 RFO step: Lambda=-2.10928504D-05 EMin= 1.98557435D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01128509 RMS(Int)= 0.00004285 Iteration 2 RMS(Cart)= 0.00007196 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02969 0.00047 -0.00013 0.00011 -0.00003 2.02966 R2 2.02809 0.00015 -0.00005 0.00002 -0.00003 2.02806 R3 2.48120 0.00488 0.00081 0.00047 0.00128 2.48248 R4 2.03340 0.00061 0.00000 0.00018 0.00018 2.03357 R5 2.84883 0.00161 -0.00206 0.00038 -0.00167 2.84715 R6 2.04914 0.00024 -0.00007 0.00012 0.00005 2.04920 R7 2.04640 0.00121 0.00002 0.00028 0.00030 2.04669 R8 2.93556 0.00079 -0.00029 -0.00026 -0.00056 2.93500 R9 2.04703 0.00087 0.00012 0.00033 0.00045 2.04748 R10 2.04798 0.00072 0.00020 0.00028 0.00047 2.04846 R11 2.85265 0.00067 -0.00030 0.00046 0.00016 2.85281 R12 2.03339 0.00050 0.00007 0.00011 0.00018 2.03357 R13 2.48091 0.00515 0.00078 0.00053 0.00131 2.48222 R14 2.03024 0.00027 -0.00009 0.00008 0.00000 2.03024 R15 2.02804 0.00017 -0.00006 0.00002 -0.00005 2.02799 A1 2.03532 -0.00089 0.00056 -0.00050 0.00005 2.03538 A2 2.12452 0.00022 -0.00047 0.00015 -0.00033 2.12419 A3 2.12334 0.00068 -0.00008 0.00035 0.00027 2.12361 A4 2.08962 -0.00027 0.00085 0.00008 0.00093 2.09055 A5 2.17364 0.00075 0.00012 0.00001 0.00013 2.17377 A6 2.01966 -0.00048 -0.00103 -0.00010 -0.00113 2.01854 A7 1.92744 -0.00072 0.00089 -0.00075 0.00015 1.92759 A8 1.91323 0.00031 0.00025 0.00086 0.00112 1.91435 A9 1.93404 0.00128 -0.00275 -0.00008 -0.00283 1.93121 A10 1.88867 -0.00024 0.00051 -0.00058 -0.00007 1.88860 A11 1.89076 -0.00018 0.00110 0.00049 0.00159 1.89235 A12 1.90894 -0.00051 0.00007 0.00004 0.00011 1.90905 A13 1.90837 -0.00006 0.00071 0.00029 0.00099 1.90936 A14 1.89155 -0.00036 -0.00088 -0.00041 -0.00129 1.89026 A15 1.93913 0.00049 0.00139 0.00121 0.00260 1.94173 A16 1.88954 -0.00041 -0.00021 -0.00117 -0.00138 1.88816 A17 1.91579 0.00013 0.00020 0.00040 0.00059 1.91638 A18 1.91861 0.00017 -0.00124 -0.00039 -0.00163 1.91698 A19 2.02115 -0.00083 -0.00025 -0.00002 -0.00028 2.02087 A20 2.17078 0.00129 0.00003 0.00032 0.00034 2.17112 A21 2.09121 -0.00047 0.00027 -0.00028 -0.00002 2.09119 A22 2.12317 0.00039 -0.00020 0.00034 0.00014 2.12331 A23 2.12466 0.00054 -0.00025 0.00021 -0.00005 2.12461 A24 2.03536 -0.00093 0.00045 -0.00055 -0.00010 2.03526 D1 3.14081 0.00016 -0.00039 0.00004 -0.00036 3.14045 D2 0.02477 0.00021 0.00266 0.00013 0.00280 0.02757 D3 -0.00343 0.00009 -0.00030 0.00006 -0.00023 -0.00366 D4 -3.11947 0.00014 0.00276 0.00016 0.00292 -3.11655 D5 -2.28781 0.00041 -0.00810 0.00986 0.00176 -2.28605 D6 -0.20846 -0.00013 -0.00676 0.00922 0.00246 -0.20600 D7 1.90017 0.00026 -0.00827 0.00978 0.00151 1.90168 D8 0.87841 0.00045 -0.00517 0.00995 0.00477 0.88318 D9 2.95776 -0.00009 -0.00384 0.00931 0.00547 2.96323 D10 -1.21680 0.00031 -0.00535 0.00987 0.00452 -1.21227 D11 1.01950 -0.00073 -0.00487 -0.00265 -0.00752 1.01198 D12 -1.03673 0.00000 -0.00450 -0.00117 -0.00568 -1.04240 D13 3.13675 -0.00028 -0.00326 -0.00118 -0.00443 3.13232 D14 -1.09748 -0.00052 -0.00498 -0.00199 -0.00697 -1.10445 D15 3.12949 0.00021 -0.00461 -0.00052 -0.00513 3.12435 D16 1.01978 -0.00007 -0.00337 -0.00052 -0.00389 1.01589 D17 3.13067 0.00015 -0.00626 -0.00160 -0.00786 3.12281 D18 1.07444 0.00088 -0.00590 -0.00012 -0.00602 1.06842 D19 -1.03526 0.00060 -0.00465 -0.00013 -0.00477 -1.04004 D20 1.23987 -0.00055 -0.01769 0.00260 -0.01509 1.22478 D21 -1.89047 -0.00019 -0.02223 0.00105 -0.02119 -1.91166 D22 -2.93042 -0.00021 -0.01576 0.00402 -0.01174 -2.94216 D23 0.22243 0.00015 -0.02031 0.00246 -0.01785 0.20459 D24 -0.85383 -0.00053 -0.01666 0.00259 -0.01407 -0.86790 D25 2.29902 -0.00017 -0.02121 0.00104 -0.02017 2.27885 D26 -0.01352 -0.00049 0.00420 0.00132 0.00552 -0.00800 D27 3.13029 -0.00046 0.00425 0.00148 0.00572 3.13601 D28 3.13975 -0.00012 -0.00052 -0.00030 -0.00081 3.13894 D29 0.00038 -0.00008 -0.00047 -0.00014 -0.00061 -0.00023 Item Value Threshold Converged? Maximum Force 0.005147 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.040301 0.001800 NO RMS Displacement 0.011268 0.001200 NO Predicted change in Energy=-1.744373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484034 2.951231 0.560524 2 1 0 -2.005525 1.991824 0.496100 3 1 0 -3.557059 2.955644 0.541419 4 6 0 -1.791336 4.062946 0.660464 5 1 0 -2.302874 5.007709 0.722020 6 6 0 -0.286398 4.134709 0.662210 7 1 0 0.062699 4.745353 1.487523 8 1 0 0.126121 3.140110 0.778946 9 6 0 0.233859 4.756232 -0.662656 10 1 0 -0.193627 5.743749 -0.789122 11 1 0 -0.101410 4.134633 -1.485005 12 6 0 1.740777 4.846527 -0.670063 13 1 0 2.265534 3.909882 -0.743294 14 6 0 2.417249 5.969536 -0.588787 15 1 0 1.923737 6.921132 -0.517021 16 1 0 3.490317 5.983617 -0.592875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074050 0.000000 3 H 1.073205 1.827092 0.000000 4 C 1.313670 2.088645 2.087599 0.000000 5 H 2.070749 3.038917 2.411756 1.076121 0.000000 6 C 2.498111 2.752261 3.478794 1.506648 2.198153 7 H 3.250238 3.583628 4.147387 2.141764 2.500152 8 H 2.626079 2.437719 3.695438 2.131269 3.064504 9 C 3.484413 3.741591 4.366116 2.516487 2.900962 10 H 3.855601 4.360242 4.566896 2.734789 2.697077 11 H 3.355820 3.484546 4.175874 2.732037 3.237231 12 C 4.791192 4.852220 5.754146 3.854883 4.279601 13 H 5.017703 4.843241 6.038514 4.295597 4.921657 14 C 5.869723 6.046494 6.786256 4.786219 4.992282 15 H 6.029067 6.384637 6.847227 4.832956 4.802150 16 H 6.798423 6.879284 7.753757 5.758098 6.020166 6 7 8 9 10 6 C 0.000000 7 H 1.084387 0.000000 8 H 1.083063 1.755821 0.000000 9 C 1.553136 2.157009 2.168335 0.000000 10 H 2.168867 2.499122 3.056143 1.083479 0.000000 11 H 2.155170 3.039052 2.483208 1.083996 1.755566 12 C 2.528058 2.735207 2.760181 1.509640 2.135674 13 H 2.922045 3.244539 2.736211 2.202388 3.068002 14 C 3.498756 3.369509 3.889166 2.498951 2.628267 15 H 3.746924 3.495093 4.382588 2.750217 2.437929 16 H 4.388312 4.196417 4.613593 3.480785 3.696957 11 12 13 14 15 11 H 0.000000 12 C 2.136487 0.000000 13 H 2.490597 1.076120 0.000000 14 C 3.242487 1.313533 2.071005 0.000000 15 H 3.578099 2.088272 3.039021 1.074355 0.000000 16 H 4.137045 2.088018 2.413108 1.073168 1.827255 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 2.920800 -0.245711 0.131384 2 1 0 2.915277 -1.312566 0.007395 3 1 0 3.838581 0.194035 0.472075 4 6 0 1.858983 0.484518 -0.123643 5 1 0 1.898699 1.551271 0.012363 6 6 0 0.531112 -0.066601 -0.574217 7 1 0 0.168695 0.478176 -1.438952 8 1 0 0.643526 -1.107242 -0.852527 9 6 0 -0.524385 0.052751 0.558881 10 1 0 -0.623230 1.091514 0.850650 11 1 0 -0.168309 -0.507002 1.416164 12 6 0 -1.864436 -0.484118 0.117238 13 1 0 -1.922057 -1.550984 -0.011261 14 6 0 -2.921945 0.259706 -0.114641 15 1 0 -2.898205 1.326944 0.006519 16 1 0 -3.853750 -0.167416 -0.432442 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3214823 1.3881181 1.3715335 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 213.7287039653 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.010249 0.000097 -0.000186 Ang= 1.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722460. 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) = -231.692322191 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.002200205 -0.001575886 -0.000000093 2 1 -0.000275400 -0.000671886 0.000120763 3 1 -0.000146420 -0.000726635 -0.000139520 4 6 0.000779843 0.002253870 0.001220949 5 1 -0.000311705 0.000451790 -0.000130312 6 6 -0.000830940 0.000298867 -0.002002688 7 1 0.000067513 -0.000243354 0.000474000 8 1 0.001360286 -0.000571648 0.000531081 9 6 0.002821654 -0.000692519 0.001701425 10 1 -0.000781902 0.000388627 -0.000324788 11 1 -0.000944600 0.000283019 -0.000672781 12 6 -0.002432092 -0.001823313 -0.001922737 13 1 0.000084683 -0.000501336 0.000626969 14 6 0.002201711 0.001950344 0.000422708 15 1 0.000429228 0.000520661 -0.000351024 16 1 0.000178345 0.000659400 0.000446049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821654 RMS 0.001125108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004155170 RMS 0.000907177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.63D-05 DEPred=-1.74D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.4270D+00 1.4257D-01 Trust test= 1.51D+00 RLast= 4.75D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00290 0.00406 0.02495 0.02816 Eigenvalues --- 0.03601 0.03917 0.04940 0.05219 0.05390 Eigenvalues --- 0.05416 0.05587 0.06750 0.08573 0.08968 Eigenvalues --- 0.11944 0.12346 0.12796 0.13044 0.13510 Eigenvalues --- 0.15372 0.15795 0.16371 0.19611 0.20605 Eigenvalues --- 0.22121 0.25047 0.29733 0.30765 0.39670 Eigenvalues --- 0.39972 0.40193 0.40544 0.40619 0.40665 Eigenvalues --- 0.40719 0.40747 0.40762 0.40832 0.51431 Eigenvalues --- 0.60045 2.41857 RFO step: Lambda=-2.70688705D-05 EMin= 1.97152549D-03 Quartic linear search produced a step of 1.23469. Iteration 1 RMS(Cart)= 0.01728957 RMS(Int)= 0.00011399 Iteration 2 RMS(Cart)= 0.00018074 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02966 0.00047 -0.00003 0.00011 0.00008 2.02974 R2 2.02806 0.00015 -0.00004 0.00003 -0.00001 2.02806 R3 2.48248 0.00390 0.00158 -0.00045 0.00112 2.48360 R4 2.03357 0.00054 0.00022 -0.00004 0.00018 2.03375 R5 2.84715 0.00216 -0.00207 0.00038 -0.00169 2.84547 R6 2.04920 0.00025 0.00007 0.00005 0.00011 2.04931 R7 2.04669 0.00110 0.00037 0.00013 0.00050 2.04719 R8 2.93500 0.00090 -0.00069 0.00003 -0.00066 2.93434 R9 2.04748 0.00070 0.00055 0.00005 0.00060 2.04808 R10 2.04846 0.00064 0.00059 0.00018 0.00077 2.04923 R11 2.85281 0.00051 0.00020 -0.00034 -0.00015 2.85266 R12 2.03357 0.00043 0.00022 0.00010 0.00032 2.03390 R13 2.48222 0.00416 0.00161 -0.00047 0.00115 2.48336 R14 2.03024 0.00024 0.00000 0.00002 0.00002 2.03026 R15 2.02799 0.00019 -0.00006 0.00004 -0.00002 2.02798 A1 2.03538 -0.00086 0.00007 -0.00028 -0.00021 2.03517 A2 2.12419 0.00023 -0.00040 0.00015 -0.00026 2.12394 A3 2.12361 0.00063 0.00034 0.00013 0.00047 2.12408 A4 2.09055 -0.00046 0.00114 -0.00024 0.00090 2.09145 A5 2.17377 0.00079 0.00016 0.00017 0.00033 2.17411 A6 2.01854 -0.00034 -0.00139 0.00008 -0.00131 2.01722 A7 1.92759 -0.00080 0.00018 -0.00028 -0.00009 1.92749 A8 1.91435 0.00011 0.00138 -0.00016 0.00122 1.91557 A9 1.93121 0.00180 -0.00350 0.00115 -0.00235 1.92886 A10 1.88860 -0.00014 -0.00009 -0.00025 -0.00034 1.88825 A11 1.89235 -0.00041 0.00197 -0.00027 0.00170 1.89405 A12 1.90905 -0.00061 0.00014 -0.00022 -0.00009 1.90897 A13 1.90936 -0.00007 0.00122 -0.00009 0.00112 1.91048 A14 1.89026 -0.00025 -0.00160 0.00021 -0.00138 1.88888 A15 1.94173 0.00028 0.00321 -0.00013 0.00308 1.94481 A16 1.88816 -0.00038 -0.00170 0.00001 -0.00169 1.88647 A17 1.91638 0.00015 0.00073 -0.00018 0.00054 1.91692 A18 1.91698 0.00025 -0.00201 0.00018 -0.00182 1.91516 A19 2.02087 -0.00080 -0.00034 -0.00046 -0.00082 2.02006 A20 2.17112 0.00128 0.00042 0.00063 0.00103 2.17215 A21 2.09119 -0.00049 -0.00002 -0.00017 -0.00021 2.09098 A22 2.12331 0.00036 0.00017 0.00014 0.00032 2.12362 A23 2.12461 0.00052 -0.00006 0.00010 0.00004 2.12465 A24 2.03526 -0.00088 -0.00012 -0.00024 -0.00036 2.03490 D1 3.14045 0.00016 -0.00044 0.00033 -0.00011 3.14035 D2 0.02757 0.00014 0.00345 -0.00012 0.00334 0.03091 D3 -0.00366 0.00008 -0.00029 0.00018 -0.00011 -0.00377 D4 -3.11655 0.00006 0.00360 -0.00027 0.00333 -3.11322 D5 -2.28605 0.00045 0.00218 0.00800 0.01018 -2.27587 D6 -0.20600 -0.00015 0.00304 0.00742 0.01046 -0.19554 D7 1.90168 0.00031 0.00187 0.00777 0.00964 1.91132 D8 0.88318 0.00043 0.00589 0.00757 0.01346 0.89664 D9 2.96323 -0.00018 0.00675 0.00699 0.01374 2.97697 D10 -1.21227 0.00029 0.00558 0.00734 0.01292 -1.19935 D11 1.01198 -0.00062 -0.00928 0.00032 -0.00897 1.00301 D12 -1.04240 0.00002 -0.00701 0.00023 -0.00678 -1.04919 D13 3.13232 -0.00030 -0.00547 -0.00006 -0.00552 3.12680 D14 -1.10445 -0.00049 -0.00861 0.00012 -0.00849 -1.11294 D15 3.12435 0.00015 -0.00634 0.00003 -0.00630 3.11805 D16 1.01589 -0.00016 -0.00480 -0.00025 -0.00505 1.01085 D17 3.12281 0.00027 -0.00970 0.00070 -0.00901 3.11380 D18 1.06842 0.00091 -0.00743 0.00061 -0.00682 1.06160 D19 -1.04004 0.00059 -0.00589 0.00033 -0.00556 -1.04560 D20 1.22478 -0.00052 -0.01863 -0.01103 -0.02966 1.19512 D21 -1.91166 -0.00004 -0.02616 -0.01051 -0.03667 -1.94833 D22 -2.94216 -0.00033 -0.01450 -0.01135 -0.02585 -2.96801 D23 0.20459 0.00015 -0.02204 -0.01083 -0.03286 0.17172 D24 -0.86790 -0.00055 -0.01737 -0.01133 -0.02870 -0.89661 D25 2.27885 -0.00007 -0.02491 -0.01081 -0.03572 2.24313 D26 -0.00800 -0.00058 0.00681 -0.00001 0.00680 -0.00120 D27 3.13601 -0.00059 0.00707 -0.00023 0.00684 -3.14033 D28 3.13894 -0.00008 -0.00101 0.00053 -0.00047 3.13846 D29 -0.00023 -0.00009 -0.00075 0.00032 -0.00044 -0.00067 Item Value Threshold Converged? Maximum Force 0.004155 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.067523 0.001800 NO RMS Displacement 0.017247 0.001200 NO Predicted change in Energy=-2.495655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490068 2.951932 0.555853 2 1 0 -2.016693 1.989808 0.493360 3 1 0 -3.562924 2.962287 0.530735 4 6 0 -1.790980 4.059905 0.660570 5 1 0 -2.296376 5.008210 0.719976 6 6 0 -0.286580 4.123495 0.666679 7 1 0 0.063753 4.721772 1.500558 8 1 0 0.121651 3.125511 0.771414 9 6 0 0.236612 4.758519 -0.650196 10 1 0 -0.193116 5.746187 -0.770458 11 1 0 -0.096168 4.143389 -1.478932 12 6 0 1.743307 4.851246 -0.657202 13 1 0 2.269077 3.913678 -0.711370 14 6 0 2.419166 5.977037 -0.604545 15 1 0 1.925187 6.929699 -0.552752 16 1 0 3.492182 5.992157 -0.613305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074092 0.000000 3 H 1.073201 1.827004 0.000000 4 C 1.314265 2.089068 2.088399 0.000000 5 H 2.071891 3.039792 2.413661 1.076215 0.000000 6 C 2.498039 2.752444 3.478695 1.505756 2.196553 7 H 3.247584 3.578594 4.145978 2.140954 2.502312 8 H 2.626341 2.437139 3.696033 2.131557 3.064973 9 C 3.486128 3.748448 4.365492 2.513423 2.890631 10 H 3.852655 4.362689 4.560572 2.728472 2.681363 11 H 3.360160 3.495177 4.177579 2.730719 3.228626 12 C 4.795868 4.863046 5.756340 3.854079 4.270866 13 H 5.017994 4.849791 6.038229 4.288084 4.908169 14 C 5.882036 6.064671 6.794334 4.795960 4.992927 15 H 6.045338 6.405880 6.858110 4.849512 4.809736 16 H 6.811550 6.898638 7.762955 5.767856 6.021063 6 7 8 9 10 6 C 0.000000 7 H 1.084446 0.000000 8 H 1.083326 1.755862 0.000000 9 C 1.552786 2.158002 2.168157 0.000000 10 H 2.169615 2.504580 3.056860 1.083798 0.000000 11 H 2.154135 3.039319 2.479431 1.084403 1.755077 12 C 2.530360 2.737443 2.765660 1.509562 2.136230 13 H 2.911087 3.226313 2.726041 2.201911 3.069849 14 C 3.517483 3.399282 3.911910 2.500082 2.627705 15 H 3.775408 3.543439 4.413390 2.752237 2.436248 16 H 4.405599 4.223319 4.636334 3.481661 3.696839 11 12 13 14 15 11 H 0.000000 12 C 2.135409 0.000000 13 H 2.497259 1.076291 0.000000 14 C 3.233222 1.314139 2.071567 0.000000 15 H 3.564717 2.089008 3.039704 1.074366 0.000000 16 H 4.128379 2.088581 2.413644 1.073159 1.827054 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 2.924671 -0.234000 0.149672 2 1 0 2.926572 -1.305166 0.070468 3 1 0 3.837531 0.225339 0.477476 4 6 0 1.859419 0.478077 -0.142690 5 1 0 1.890420 1.549976 -0.051537 6 6 0 0.537527 -0.099735 -0.574010 7 1 0 0.181298 0.397066 -1.469729 8 1 0 0.653446 -1.153852 -0.795355 9 6 0 -0.524964 0.078029 0.544318 10 1 0 -0.621721 1.129963 0.786584 11 1 0 -0.175105 -0.440638 1.430046 12 6 0 -1.865008 -0.476316 0.125084 13 1 0 -1.916979 -1.546513 0.023198 14 6 0 -2.931235 0.254806 -0.110678 15 1 0 -2.913906 1.324801 -0.015431 16 1 0 -3.864015 -0.186143 -0.405899 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4443464 1.3837625 1.3674459 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 213.6486402931 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.021129 0.000215 -0.000350 Ang= 2.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722374. 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) = -231.692359094 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 -0.001800121 -0.000922423 0.000100414 2 1 -0.000273570 -0.000614920 0.000046094 3 1 -0.000142371 -0.000662706 -0.000045574 4 6 -0.000033689 0.001461109 0.001011768 5 1 -0.000419521 0.000314599 -0.000045171 6 6 -0.000315936 0.000350575 -0.001836033 7 1 0.000108175 -0.000132411 0.000405181 8 1 0.001214292 -0.000450668 0.000530454 9 6 0.002787516 -0.000674444 0.001373489 10 1 -0.000588679 0.000255761 -0.000165899 11 1 -0.000873803 0.000327498 -0.000549222 12 6 -0.002032420 -0.001243296 -0.002101620 13 1 0.000065696 -0.000394716 0.000660725 14 6 0.001734165 0.001330201 0.000503197 15 1 0.000386289 0.000451930 -0.000394788 16 1 0.000183977 0.000603911 0.000506985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787516 RMS 0.000944382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003253885 RMS 0.000825477 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.69D-05 DEPred=-2.50D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 1.4270D+00 2.6024D-01 Trust test= 1.48D+00 RLast= 8.67D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00254 0.00395 0.02510 0.02878 Eigenvalues --- 0.03624 0.04025 0.04937 0.05209 0.05382 Eigenvalues --- 0.05414 0.05604 0.06557 0.08572 0.08962 Eigenvalues --- 0.11923 0.12340 0.12818 0.12943 0.13494 Eigenvalues --- 0.15336 0.15768 0.16331 0.19697 0.20570 Eigenvalues --- 0.22536 0.25042 0.29700 0.30907 0.39856 Eigenvalues --- 0.40078 0.40217 0.40546 0.40616 0.40662 Eigenvalues --- 0.40716 0.40747 0.40766 0.40847 0.57592 Eigenvalues --- 0.60044 1.74532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.72116634D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90625 -0.90625 Iteration 1 RMS(Cart)= 0.01628518 RMS(Int)= 0.00010512 Iteration 2 RMS(Cart)= 0.00015769 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02974 0.00043 0.00007 0.00008 0.00016 2.02989 R2 2.02806 0.00014 -0.00001 0.00003 0.00002 2.02808 R3 2.48360 0.00303 0.00102 0.00017 0.00119 2.48479 R4 2.03375 0.00047 0.00016 0.00012 0.00028 2.03403 R5 2.84547 0.00268 -0.00153 0.00093 -0.00060 2.84486 R6 2.04931 0.00027 0.00010 0.00016 0.00026 2.04957 R7 2.04719 0.00092 0.00045 0.00020 0.00065 2.04784 R8 2.93434 0.00097 -0.00060 0.00006 -0.00054 2.93380 R9 2.04808 0.00048 0.00055 0.00013 0.00067 2.04875 R10 2.04923 0.00050 0.00070 0.00014 0.00083 2.05006 R11 2.85266 0.00039 -0.00013 -0.00011 -0.00025 2.85241 R12 2.03390 0.00034 0.00029 0.00008 0.00038 2.03427 R13 2.48336 0.00325 0.00104 0.00020 0.00124 2.48460 R14 2.03026 0.00020 0.00002 0.00005 0.00007 2.03033 R15 2.02798 0.00019 -0.00002 0.00003 0.00002 2.02800 A1 2.03517 -0.00080 -0.00019 -0.00046 -0.00065 2.03452 A2 2.12394 0.00024 -0.00023 0.00024 0.00001 2.12394 A3 2.12408 0.00055 0.00042 0.00022 0.00065 2.12473 A4 2.09145 -0.00064 0.00081 -0.00030 0.00051 2.09196 A5 2.17411 0.00083 0.00030 0.00027 0.00057 2.17467 A6 2.01722 -0.00019 -0.00119 0.00007 -0.00113 2.01610 A7 1.92749 -0.00084 -0.00009 -0.00080 -0.00088 1.92661 A8 1.91557 -0.00011 0.00110 0.00022 0.00132 1.91689 A9 1.92886 0.00224 -0.00213 0.00142 -0.00071 1.92816 A10 1.88825 -0.00005 -0.00031 -0.00064 -0.00096 1.88730 A11 1.89405 -0.00062 0.00154 -0.00030 0.00124 1.89529 A12 1.90897 -0.00068 -0.00008 0.00005 -0.00003 1.90894 A13 1.91048 -0.00009 0.00102 -0.00012 0.00089 1.91138 A14 1.88888 -0.00011 -0.00125 0.00023 -0.00102 1.88786 A15 1.94481 0.00003 0.00279 -0.00028 0.00250 1.94731 A16 1.88647 -0.00034 -0.00153 -0.00051 -0.00204 1.88443 A17 1.91692 0.00018 0.00049 0.00029 0.00076 1.91769 A18 1.91516 0.00032 -0.00165 0.00038 -0.00127 1.91388 A19 2.02006 -0.00072 -0.00074 -0.00032 -0.00106 2.01899 A20 2.17215 0.00118 0.00094 0.00044 0.00137 2.17352 A21 2.09098 -0.00047 -0.00019 -0.00013 -0.00032 2.09066 A22 2.12362 0.00031 0.00029 0.00020 0.00049 2.12412 A23 2.12465 0.00048 0.00004 0.00021 0.00025 2.12490 A24 2.03490 -0.00079 -0.00033 -0.00041 -0.00074 2.03416 D1 3.14035 0.00015 -0.00010 0.00012 0.00002 3.14037 D2 0.03091 0.00003 0.00303 -0.00132 0.00171 0.03261 D3 -0.00377 0.00005 -0.00010 0.00005 -0.00005 -0.00382 D4 -3.11322 -0.00007 0.00302 -0.00139 0.00164 -3.11158 D5 -2.27587 0.00047 0.00922 0.00655 0.01577 -2.26010 D6 -0.19554 -0.00018 0.00948 0.00540 0.01488 -0.18067 D7 1.91132 0.00034 0.00873 0.00651 0.01525 1.92657 D8 0.89664 0.00036 0.01220 0.00517 0.01736 0.91401 D9 2.97697 -0.00029 0.01245 0.00402 0.01647 2.99344 D10 -1.19935 0.00023 0.01171 0.00514 0.01684 -1.18251 D11 1.00301 -0.00048 -0.00813 0.00187 -0.00626 0.99675 D12 -1.04919 0.00005 -0.00615 0.00242 -0.00373 -1.05292 D13 3.12680 -0.00029 -0.00501 0.00197 -0.00303 3.12377 D14 -1.11294 -0.00043 -0.00770 0.00217 -0.00553 -1.11847 D15 3.11805 0.00010 -0.00571 0.00271 -0.00300 3.11505 D16 1.01085 -0.00024 -0.00457 0.00227 -0.00230 1.00854 D17 3.11380 0.00037 -0.00816 0.00308 -0.00508 3.10872 D18 1.06160 0.00090 -0.00618 0.00363 -0.00255 1.05905 D19 -1.04560 0.00056 -0.00504 0.00318 -0.00185 -1.04745 D20 1.19512 -0.00045 -0.02688 -0.00485 -0.03174 1.16339 D21 -1.94833 0.00015 -0.03323 -0.00271 -0.03595 -1.98427 D22 -2.96801 -0.00042 -0.02343 -0.00499 -0.02842 -2.99643 D23 0.17172 0.00018 -0.02978 -0.00285 -0.03263 0.13910 D24 -0.89661 -0.00054 -0.02601 -0.00521 -0.03123 -0.92783 D25 2.24313 0.00006 -0.03237 -0.00307 -0.03544 2.20769 D26 -0.00120 -0.00067 0.00617 -0.00200 0.00416 0.00296 D27 -3.14033 -0.00072 0.00620 -0.00189 0.00431 -3.13602 D28 3.13846 -0.00005 -0.00043 0.00022 -0.00021 3.13825 D29 -0.00067 -0.00010 -0.00040 0.00033 -0.00006 -0.00073 Item Value Threshold Converged? Maximum Force 0.003254 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.064530 0.001800 NO RMS Displacement 0.016259 0.001200 NO Predicted change in Energy=-2.543558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496090 2.950272 0.554647 2 1 0 -2.026926 1.985703 0.496852 3 1 0 -3.568811 2.964815 0.525569 4 6 0 -1.791922 4.055848 0.658567 5 1 0 -2.292709 5.007045 0.713256 6 6 0 -0.287620 4.113531 0.667974 7 1 0 0.062754 4.699304 1.510845 8 1 0 0.118053 3.112948 0.760710 9 6 0 0.239104 4.763673 -0.639746 10 1 0 -0.191583 5.752297 -0.751648 11 1 0 -0.092416 4.157542 -1.476158 12 6 0 1.745663 4.856577 -0.645626 13 1 0 2.270812 3.917505 -0.680201 14 6 0 2.423064 5.983112 -0.618529 15 1 0 1.930568 6.937463 -0.586900 16 1 0 3.496087 5.997197 -0.629228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074174 0.000000 3 H 1.073213 1.826717 0.000000 4 C 1.314895 2.089708 2.089348 0.000000 5 H 2.072881 3.040720 2.415443 1.076362 0.000000 6 C 2.498671 2.753565 3.479374 1.505437 2.195632 7 H 3.243626 3.571915 4.143365 2.140148 2.505804 8 H 2.627293 2.437465 3.697323 2.132485 3.066207 9 C 3.492318 3.760834 4.369676 2.512310 2.880958 10 H 3.855969 4.372009 4.561469 2.725386 2.667597 11 H 3.370359 3.514539 4.185072 2.730515 3.218148 12 C 4.802824 4.876433 5.761431 3.854425 4.263525 13 H 5.018341 4.856734 6.038435 4.279865 4.894338 14 C 5.896824 6.084880 6.806000 4.807434 4.996486 15 H 6.065981 6.430880 6.874786 4.869479 4.822135 16 H 6.825797 6.918368 7.774425 5.778433 6.024353 6 7 8 9 10 6 C 0.000000 7 H 1.084584 0.000000 8 H 1.083668 1.755644 0.000000 9 C 1.552500 2.158769 2.168139 0.000000 10 H 2.170277 2.508457 3.057657 1.084154 0.000000 11 H 2.153450 3.039699 2.477712 1.084844 1.754420 12 C 2.532173 2.739942 2.768960 1.509432 2.136932 13 H 2.898547 3.207400 2.712547 2.201244 3.071637 14 C 3.535283 3.428331 3.931058 2.501431 2.628189 15 H 3.803901 3.591465 4.441642 2.754851 2.436245 16 H 4.421241 4.248790 4.654239 3.482762 3.697821 11 12 13 14 15 11 H 0.000000 12 C 2.134705 0.000000 13 H 2.505197 1.076490 0.000000 14 C 3.224263 1.314796 2.072128 0.000000 15 H 3.551226 2.089911 3.040496 1.074402 0.000000 16 H 4.120556 2.089323 2.414335 1.073169 1.826675 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 2.930479 -0.222275 0.164339 2 1 0 2.939682 -1.295864 0.130102 3 1 0 3.839663 0.255897 0.475021 4 6 0 1.860894 0.470095 -0.160563 5 1 0 1.884043 1.545222 -0.114515 6 6 0 0.543428 -0.133237 -0.568747 7 1 0 0.194626 0.311837 -1.494257 8 1 0 0.661117 -1.198350 -0.730054 9 6 0 -0.527100 0.106094 0.529864 10 1 0 -0.622792 1.169738 0.716668 11 1 0 -0.183871 -0.364875 1.444888 12 6 0 -1.865963 -0.467998 0.134582 13 1 0 -1.910381 -1.541140 0.062289 14 6 0 -2.941148 0.248153 -0.109943 15 1 0 -2.932337 1.320491 -0.043966 16 1 0 -3.873293 -0.207955 -0.383370 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5848557 1.3784868 1.3621631 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 213.5323981226 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.022529 0.000229 -0.000378 Ang= 2.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722348. 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) = -231.692397798 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.001330167 -0.000335665 0.000177121 2 1 -0.000245435 -0.000514266 -0.000015595 3 1 -0.000127123 -0.000551819 0.000037469 4 6 -0.000619900 0.000697050 0.000737152 5 1 -0.000461425 0.000171609 0.000029012 6 6 0.000051900 0.000380177 -0.001542056 7 1 0.000145274 -0.000028324 0.000315007 8 1 0.000983151 -0.000306476 0.000486475 9 6 0.002494368 -0.000599953 0.000968254 10 1 -0.000368510 0.000121148 -0.000016685 11 1 -0.000743889 0.000333554 -0.000396404 12 6 -0.001533538 -0.000688514 -0.002081757 13 1 0.000048255 -0.000266165 0.000627702 14 6 0.001215297 0.000727076 0.000549810 15 1 0.000317914 0.000352907 -0.000388287 16 1 0.000173827 0.000507663 0.000512784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494368 RMS 0.000757110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002796346 RMS 0.000717249 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.87D-05 DEPred=-2.54D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 9.04D-02 DXNew= 1.4270D+00 2.7130D-01 Trust test= 1.52D+00 RLast= 9.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00199 0.00228 0.00390 0.02519 0.02924 Eigenvalues --- 0.03637 0.04146 0.04950 0.05187 0.05367 Eigenvalues --- 0.05412 0.05621 0.06234 0.08571 0.08941 Eigenvalues --- 0.11912 0.12332 0.12736 0.12931 0.13485 Eigenvalues --- 0.15303 0.15747 0.16310 0.19759 0.20553 Eigenvalues --- 0.22913 0.25038 0.29663 0.31031 0.39869 Eigenvalues --- 0.40140 0.40280 0.40546 0.40605 0.40645 Eigenvalues --- 0.40714 0.40745 0.40769 0.40870 0.60043 Eigenvalues --- 0.67525 1.00390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.75845908D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50712 0.00000 -0.50712 Iteration 1 RMS(Cart)= 0.01738753 RMS(Int)= 0.00012534 Iteration 2 RMS(Cart)= 0.00017835 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 0.00036 0.00012 0.00009 0.00021 2.03011 R2 2.02808 0.00012 0.00001 0.00004 0.00005 2.02813 R3 2.48479 0.00207 0.00117 0.00051 0.00169 2.48648 R4 2.03403 0.00037 0.00023 0.00019 0.00042 2.03445 R5 2.84486 0.00280 -0.00116 0.00108 -0.00008 2.84478 R6 2.04957 0.00028 0.00019 0.00028 0.00047 2.05004 R7 2.04784 0.00069 0.00058 0.00025 0.00083 2.04866 R8 2.93380 0.00094 -0.00061 0.00020 -0.00041 2.93339 R9 2.04875 0.00026 0.00065 0.00012 0.00077 2.04952 R10 2.05006 0.00035 0.00081 0.00011 0.00092 2.05098 R11 2.85241 0.00026 -0.00020 -0.00014 -0.00034 2.85208 R12 2.03427 0.00024 0.00035 0.00009 0.00044 2.03472 R13 2.48460 0.00225 0.00121 0.00054 0.00175 2.48635 R14 2.03033 0.00016 0.00004 0.00006 0.00011 2.03043 R15 2.02800 0.00018 0.00000 0.00005 0.00005 2.02805 A1 2.03452 -0.00067 -0.00044 -0.00061 -0.00105 2.03346 A2 2.12394 0.00023 -0.00013 0.00034 0.00022 2.12416 A3 2.12473 0.00044 0.00056 0.00027 0.00084 2.12556 A4 2.09196 -0.00073 0.00072 -0.00051 0.00020 2.09216 A5 2.17467 0.00080 0.00046 0.00056 0.00102 2.17569 A6 2.01610 -0.00007 -0.00124 0.00002 -0.00122 2.01488 A7 1.92661 -0.00080 -0.00049 -0.00103 -0.00153 1.92509 A8 1.91689 -0.00028 0.00129 0.00034 0.00163 1.91852 A9 1.92816 0.00241 -0.00155 0.00225 0.00070 1.92886 A10 1.88730 0.00003 -0.00066 -0.00107 -0.00173 1.88557 A11 1.89529 -0.00075 0.00149 -0.00076 0.00073 1.89603 A12 1.90894 -0.00067 -0.00006 0.00020 0.00014 1.90908 A13 1.91138 -0.00010 0.00102 -0.00030 0.00071 1.91209 A14 1.88786 0.00001 -0.00122 0.00050 -0.00071 1.88715 A15 1.94731 -0.00018 0.00283 -0.00080 0.00202 1.94934 A16 1.88443 -0.00028 -0.00189 -0.00066 -0.00255 1.88188 A17 1.91769 0.00019 0.00066 0.00041 0.00106 1.91874 A18 1.91388 0.00035 -0.00157 0.00085 -0.00072 1.91317 A19 2.01899 -0.00058 -0.00095 -0.00035 -0.00131 2.01768 A20 2.17352 0.00100 0.00122 0.00056 0.00177 2.17529 A21 2.09066 -0.00042 -0.00027 -0.00018 -0.00046 2.09020 A22 2.12412 0.00025 0.00041 0.00026 0.00067 2.12479 A23 2.12490 0.00041 0.00015 0.00029 0.00044 2.12534 A24 2.03416 -0.00065 -0.00056 -0.00055 -0.00111 2.03306 D1 3.14037 0.00012 -0.00004 0.00013 0.00008 3.14045 D2 0.03261 -0.00007 0.00256 -0.00239 0.00017 0.03278 D3 -0.00382 0.00002 -0.00008 0.00006 -0.00003 -0.00385 D4 -3.11158 -0.00017 0.00252 -0.00247 0.00006 -3.11152 D5 -2.26010 0.00044 0.01316 0.00571 0.01887 -2.24123 D6 -0.18067 -0.00018 0.01285 0.00396 0.01681 -0.16386 D7 1.92657 0.00034 0.01262 0.00587 0.01849 1.94506 D8 0.91401 0.00027 0.01563 0.00330 0.01893 0.93294 D9 2.99344 -0.00035 0.01532 0.00154 0.01686 3.01030 D10 -1.18251 0.00017 0.01509 0.00345 0.01855 -1.16396 D11 0.99675 -0.00032 -0.00772 0.00364 -0.00408 0.99267 D12 -1.05292 0.00007 -0.00533 0.00431 -0.00102 -1.05394 D13 3.12377 -0.00027 -0.00434 0.00342 -0.00091 3.12285 D14 -1.11847 -0.00034 -0.00711 0.00401 -0.00311 -1.12158 D15 3.11505 0.00004 -0.00472 0.00467 -0.00004 3.11501 D16 1.00854 -0.00029 -0.00373 0.00379 0.00006 1.00861 D17 3.10872 0.00043 -0.00714 0.00562 -0.00153 3.10719 D18 1.05905 0.00081 -0.00475 0.00629 0.00154 1.06059 D19 -1.04745 0.00048 -0.00376 0.00540 0.00165 -1.04581 D20 1.16339 -0.00034 -0.03113 -0.00572 -0.03686 1.12652 D21 -1.98427 0.00030 -0.03683 -0.00134 -0.03817 -2.02244 D22 -2.99643 -0.00046 -0.02752 -0.00636 -0.03388 -3.03030 D23 0.13910 0.00018 -0.03321 -0.00197 -0.03518 0.10392 D24 -0.92783 -0.00048 -0.03039 -0.00640 -0.03679 -0.96462 D25 2.20769 0.00016 -0.03608 -0.00201 -0.03809 2.16960 D26 0.00296 -0.00067 0.00556 -0.00414 0.00142 0.00438 D27 -3.13602 -0.00076 0.00565 -0.00393 0.00172 -3.13430 D28 3.13825 -0.00001 -0.00035 0.00041 0.00007 3.13832 D29 -0.00073 -0.00010 -0.00025 0.00062 0.00037 -0.00037 Item Value Threshold Converged? Maximum Force 0.002796 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.070581 0.001800 NO RMS Displacement 0.017370 0.001200 NO Predicted change in Energy=-3.049402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502371 2.946480 0.555015 2 1 0 -2.036851 1.979735 0.502245 3 1 0 -3.575019 2.963970 0.523973 4 6 0 -1.793808 4.050629 0.655463 5 1 0 -2.291070 5.004195 0.705211 6 6 0 -0.289419 4.104316 0.667265 7 1 0 0.060058 4.677224 1.519618 8 1 0 0.115383 3.101860 0.747909 9 6 0 0.241326 4.771394 -0.630002 10 1 0 -0.189327 5.761614 -0.731372 11 1 0 -0.090112 4.176853 -1.475349 12 6 0 1.747820 4.862515 -0.634213 13 1 0 2.270873 3.921443 -0.645883 14 6 0 2.428882 5.988247 -0.632714 15 1 0 1.939692 6.944846 -0.624250 16 1 0 3.501974 5.999511 -0.642532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074285 0.000000 3 H 1.073239 1.826240 0.000000 4 C 1.315788 2.090729 2.090653 0.000000 5 H 2.073981 3.041904 2.417414 1.076583 0.000000 6 C 2.500068 2.755829 3.480817 1.505393 2.194956 7 H 3.239132 3.564901 4.140088 2.139206 2.509576 8 H 2.629446 2.439595 3.699760 2.133945 3.067853 9 C 3.501778 3.776960 4.377547 2.512706 2.872284 10 H 3.863928 4.386087 4.567888 2.724911 2.656083 11 H 3.384552 3.539491 4.196778 2.731094 3.206798 12 C 4.811401 4.891389 5.768750 3.855587 4.257553 13 H 5.017626 4.862604 6.038192 4.269874 4.879460 14 C 5.914415 6.107296 6.821363 4.821294 5.003634 15 H 6.091758 6.460202 6.897668 4.894198 4.840758 16 H 6.841584 6.938853 7.788393 5.790357 6.030458 6 7 8 9 10 6 C 0.000000 7 H 1.084833 0.000000 8 H 1.084106 1.755098 0.000000 9 C 1.552283 2.159303 2.168373 0.000000 10 H 2.170908 2.510985 3.058662 1.084562 0.000000 11 H 2.153086 3.040189 2.478047 1.085331 1.753515 12 C 2.533585 2.742601 2.770382 1.509253 2.137840 13 H 2.883209 3.185640 2.694533 2.200393 3.073455 14 C 3.553632 3.458705 3.948370 2.503226 2.629851 15 H 3.834782 3.642980 4.469839 2.758328 2.438080 16 H 4.436439 4.274356 4.668908 3.484286 3.700026 11 12 13 14 15 11 H 0.000000 12 C 2.134394 0.000000 13 H 2.515452 1.076725 0.000000 14 C 3.215045 1.315720 2.072876 0.000000 15 H 3.536419 2.091175 3.041564 1.074459 0.000000 16 H 4.113240 2.090426 2.415364 1.073195 1.826121 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 2.937873 -0.210629 0.177222 2 1 0 2.954001 -1.284720 0.189769 3 1 0 3.844398 0.285479 0.466933 4 6 0 1.863377 0.460726 -0.177795 5 1 0 1.879631 1.537186 -0.178676 6 6 0 0.549220 -0.166581 -0.559485 7 1 0 0.208954 0.223232 -1.512967 8 1 0 0.667032 -1.239719 -0.658386 9 6 0 -0.530358 0.136394 0.513968 10 1 0 -0.625730 1.209361 0.640146 11 1 0 -0.194220 -0.280536 1.457962 12 6 0 -1.866994 -0.459114 0.144350 13 1 0 -1.901378 -1.534424 0.101173 14 6 0 -2.952372 0.239736 -0.109976 15 1 0 -2.954807 1.313561 -0.073141 16 1 0 -3.882352 -0.232609 -0.362515 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7454873 1.3723066 1.3556346 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 213.3768939204 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.023595 0.000235 -0.000424 Ang= 2.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722348. 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) = -231.692435145 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 -0.000621307 0.000446684 0.000249843 2 1 -0.000183531 -0.000377623 -0.000060325 3 1 -0.000096812 -0.000385214 0.000103214 4 6 -0.001294741 -0.000240162 0.000413859 5 1 -0.000468616 -0.000010645 0.000086583 6 6 0.000440626 0.000376852 -0.001103895 7 1 0.000156578 0.000062761 0.000190499 8 1 0.000665941 -0.000133993 0.000372137 9 6 0.001958945 -0.000469723 0.000449687 10 1 -0.000109667 -0.000022427 0.000132276 11 1 -0.000549670 0.000287411 -0.000207419 12 6 -0.000785550 0.000097937 -0.001828947 13 1 0.000034808 -0.000108562 0.000513578 14 6 0.000489085 -0.000107535 0.000552753 15 1 0.000217507 0.000222678 -0.000322383 16 1 0.000146404 0.000361560 0.000458538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958945 RMS 0.000567054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002677231 RMS 0.000575080 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -3.73D-05 DEPred=-3.05D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.4270D+00 3.0084D-01 Trust test= 1.22D+00 RLast= 1.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00219 0.00386 0.02524 0.02903 Eigenvalues --- 0.03645 0.04117 0.04974 0.05141 0.05349 Eigenvalues --- 0.05412 0.05612 0.05916 0.08570 0.08913 Eigenvalues --- 0.11905 0.12324 0.12598 0.12955 0.13479 Eigenvalues --- 0.15291 0.15733 0.16305 0.19796 0.20517 Eigenvalues --- 0.22781 0.25041 0.29642 0.31024 0.39846 Eigenvalues --- 0.40149 0.40309 0.40527 0.40573 0.40636 Eigenvalues --- 0.40713 0.40743 0.40770 0.40882 0.58659 Eigenvalues --- 0.60073 0.73788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.17711833D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.06340 -6.25414 0.00000 2.19073 Iteration 1 RMS(Cart)= 0.03012812 RMS(Int)= 0.00026782 Iteration 2 RMS(Cart)= 0.00046578 RMS(Int)= 0.00001539 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 0.00026 0.00034 0.00022 0.00057 2.03067 R2 2.02813 0.00009 0.00017 0.00005 0.00021 2.02834 R3 2.48648 0.00073 0.00178 -0.00112 0.00066 2.48714 R4 2.03445 0.00021 0.00071 -0.00013 0.00058 2.03503 R5 2.84478 0.00268 0.00468 0.00041 0.00509 2.84987 R6 2.05004 0.00023 0.00110 0.00002 0.00112 2.05116 R7 2.04866 0.00040 0.00086 0.00019 0.00105 2.04972 R8 2.93339 0.00080 0.00097 -0.00027 0.00070 2.93409 R9 2.04952 0.00001 0.00034 0.00009 0.00043 2.04995 R10 2.05098 0.00017 0.00023 0.00020 0.00043 2.05141 R11 2.85208 0.00013 -0.00051 0.00048 -0.00003 2.85205 R12 2.03472 0.00011 0.00027 0.00003 0.00030 2.03502 R13 2.48635 0.00085 0.00187 -0.00111 0.00076 2.48711 R14 2.03043 0.00010 0.00024 0.00012 0.00037 2.03080 R15 2.02805 0.00015 0.00020 0.00006 0.00026 2.02830 A1 2.03346 -0.00048 -0.00238 -0.00048 -0.00286 2.03060 A2 2.12416 0.00019 0.00143 0.00019 0.00162 2.12578 A3 2.12556 0.00029 0.00096 0.00028 0.00124 2.12680 A4 2.09216 -0.00075 -0.00228 -0.00033 -0.00262 2.08955 A5 2.17569 0.00066 0.00215 0.00004 0.00219 2.17787 A6 2.01488 0.00010 0.00040 0.00030 0.00069 2.01557 A7 1.92509 -0.00069 -0.00406 -0.00043 -0.00449 1.92060 A8 1.91852 -0.00042 0.00105 -0.00012 0.00088 1.91940 A9 1.92886 0.00236 0.00955 0.00164 0.01117 1.94002 A10 1.88557 0.00012 -0.00419 -0.00031 -0.00451 1.88105 A11 1.89603 -0.00080 -0.00346 -0.00016 -0.00361 1.89242 A12 1.90908 -0.00063 0.00081 -0.00067 0.00010 1.90918 A13 1.91209 -0.00010 -0.00152 -0.00022 -0.00170 1.91039 A14 1.88715 0.00012 0.00236 0.00019 0.00254 1.88969 A15 1.94934 -0.00034 -0.00401 0.00014 -0.00384 1.94549 A16 1.88188 -0.00019 -0.00218 0.00003 -0.00216 1.87972 A17 1.91874 0.00016 0.00144 -0.00066 0.00083 1.91957 A18 1.91317 0.00036 0.00387 0.00054 0.00439 1.91756 A19 2.01768 -0.00038 -0.00122 0.00027 -0.00096 2.01672 A20 2.17529 0.00072 0.00191 0.00017 0.00208 2.17737 A21 2.09020 -0.00034 -0.00071 -0.00045 -0.00116 2.08904 A22 2.12479 0.00016 0.00095 0.00028 0.00123 2.12602 A23 2.12534 0.00029 0.00113 0.00022 0.00135 2.12669 A24 2.03306 -0.00045 -0.00209 -0.00050 -0.00258 2.03047 D1 3.14045 0.00009 0.00053 0.00058 0.00111 3.14156 D2 0.03278 -0.00014 -0.01038 0.00004 -0.01034 0.02244 D3 -0.00385 0.00000 0.00025 0.00031 0.00056 -0.00329 D4 -3.11152 -0.00023 -0.01066 -0.00023 -0.01089 -3.12242 D5 -2.24123 0.00038 0.01984 0.02420 0.04403 -2.19720 D6 -0.16386 -0.00016 0.01280 0.02347 0.03626 -0.12760 D7 1.94506 0.00030 0.02062 0.02362 0.04425 1.98931 D8 0.93294 0.00018 0.00939 0.02370 0.03307 0.96601 D9 3.01030 -0.00037 0.00234 0.02297 0.02530 3.03561 D10 -1.16396 0.00010 0.01016 0.02312 0.03330 -1.13066 D11 0.99267 -0.00013 0.01677 0.00032 0.01710 1.00976 D12 -1.05394 0.00008 0.01888 0.00030 0.01917 -1.03476 D13 3.12285 -0.00022 0.01504 -0.00059 0.01443 3.13728 D14 -1.12158 -0.00023 0.01810 -0.00007 0.01804 -1.10353 D15 3.11501 -0.00002 0.02020 -0.00009 0.02012 3.13512 D16 1.00861 -0.00032 0.01636 -0.00097 0.01538 1.02399 D17 3.10719 0.00044 0.02467 0.00078 0.02546 3.13265 D18 1.06059 0.00065 0.02677 0.00076 0.02753 1.08812 D19 -1.04581 0.00035 0.02293 -0.00013 0.02279 -1.02301 D20 1.12652 -0.00019 -0.01529 0.00829 -0.00698 1.11954 D21 -2.02244 0.00041 0.00400 0.00746 0.01148 -2.01096 D22 -3.03030 -0.00044 -0.01877 0.00764 -0.01114 -3.04144 D23 0.10392 0.00016 0.00053 0.00681 0.00732 0.11124 D24 -0.96462 -0.00036 -0.01821 0.00760 -0.01061 -0.97523 D25 2.16960 0.00025 0.00109 0.00677 0.00785 2.17745 D26 0.00438 -0.00059 -0.01825 0.00132 -0.01694 -0.01255 D27 -3.13430 -0.00071 -0.01743 0.00086 -0.01658 3.13230 D28 3.13832 0.00004 0.00177 0.00046 0.00224 3.14055 D29 -0.00037 -0.00008 0.00258 0.00000 0.00259 0.00222 Item Value Threshold Converged? Maximum Force 0.002677 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.100970 0.001800 NO RMS Displacement 0.030036 0.001200 NO Predicted change in Energy=-6.728454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503726 2.931646 0.582564 2 1 0 -2.033305 1.965874 0.555676 3 1 0 -3.576889 2.939422 0.564061 4 6 0 -1.801860 4.043600 0.638751 5 1 0 -2.308043 4.993767 0.664296 6 6 0 -0.295275 4.110671 0.644031 7 1 0 0.048624 4.682646 1.500028 8 1 0 0.119782 3.111822 0.724800 9 6 0 0.239976 4.788458 -0.646258 10 1 0 -0.181552 5.784238 -0.732865 11 1 0 -0.099846 4.210786 -1.500222 12 6 0 1.747286 4.864697 -0.645614 13 1 0 2.260225 3.917933 -0.660234 14 6 0 2.441972 5.982174 -0.616816 15 1 0 1.965384 6.945263 -0.602492 16 1 0 3.515277 5.981836 -0.609323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073351 1.824971 0.000000 4 C 1.316136 2.092227 2.091773 0.000000 5 H 2.072997 3.042272 2.416682 1.076890 0.000000 6 C 2.504223 2.762011 3.485285 1.508087 2.198068 7 H 3.228348 3.550644 4.130280 2.138801 2.519747 8 H 2.633531 2.444909 3.704178 2.137363 3.072411 9 C 3.533504 3.818302 4.410472 2.524907 2.872647 10 H 3.906421 4.435000 4.615551 2.745277 2.664370 11 H 3.428241 3.606190 4.238804 2.738614 3.189723 12 C 4.828686 4.913159 5.789373 3.862672 4.263592 13 H 5.021209 4.870664 6.043864 4.266579 4.876564 14 C 5.933310 6.126459 6.846861 4.831628 5.018051 15 H 6.122616 6.490391 6.937175 4.914515 4.865724 16 H 6.852200 6.947800 7.805891 5.795377 6.042305 6 7 8 9 10 6 C 0.000000 7 H 1.085427 0.000000 8 H 1.084663 1.753148 0.000000 9 C 1.552654 2.157395 2.169182 0.000000 10 H 2.170162 2.500460 3.058986 1.084788 0.000000 11 H 2.155467 3.040756 2.491320 1.085559 1.752502 12 C 2.530572 2.742694 2.756696 1.509238 2.138595 13 H 2.875559 3.184760 2.673880 2.199867 3.074190 14 C 3.547503 3.449335 3.928285 2.504918 2.633539 15 H 3.833968 3.635106 4.456817 2.762382 2.444240 16 H 4.426337 4.260861 4.641794 3.486132 3.704167 11 12 13 14 15 11 H 0.000000 12 C 2.137721 0.000000 13 H 2.522157 1.076885 0.000000 14 C 3.221655 1.316121 2.072681 0.000000 15 H 3.542380 2.092410 3.042201 1.074653 0.000000 16 H 4.123037 2.091676 2.416080 1.073332 1.824940 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 2.952886 -0.215865 0.155372 2 1 0 2.971772 -1.290214 0.167635 3 1 0 3.866864 0.279675 0.422140 4 6 0 1.869045 0.455000 -0.172415 5 1 0 1.887494 1.531731 -0.173514 6 6 0 0.546004 -0.171649 -0.534627 7 1 0 0.211773 0.196472 -1.499473 8 1 0 0.654331 -1.248229 -0.610367 9 6 0 -0.540956 0.163931 0.522084 10 1 0 -0.643829 1.240621 0.605283 11 1 0 -0.207180 -0.211081 1.484580 12 6 0 -1.869870 -0.454975 0.163281 13 1 0 -1.892885 -1.531554 0.151902 14 6 0 -2.956906 0.223573 -0.136883 15 1 0 -2.972467 1.298112 -0.135290 16 1 0 -3.877094 -0.265616 -0.393769 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8892791 1.3650120 1.3477872 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 213.1355006256 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= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.012208 0.000123 -0.000240 Ang= 1.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722266. 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) = -231.692529182 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0018 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 -0.000082829 0.000147468 0.000061177 2 1 -0.000032873 -0.000070140 -0.000017553 3 1 -0.000015640 -0.000063021 0.000035726 4 6 -0.000350815 -0.000128737 0.000056249 5 1 -0.000100765 -0.000027893 0.000027949 6 6 0.000177607 0.000079110 -0.000178061 7 1 0.000037009 0.000031275 0.000017009 8 1 0.000103794 -0.000013912 0.000087499 9 6 0.000472414 -0.000155445 -0.000035423 10 1 0.000061212 -0.000021001 0.000092222 11 1 -0.000104378 0.000048945 -0.000036244 12 6 -0.000290783 0.000203657 -0.000426693 13 1 -0.000034404 -0.000037916 0.000124984 14 6 0.000073655 -0.000060892 0.000152342 15 1 0.000047710 0.000007240 -0.000078171 16 1 0.000039089 0.000061262 0.000116987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472414 RMS 0.000140788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588098 RMS 0.000131574 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -9.40D-05 DEPred=-6.73D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.4270D+00 3.4790D-01 Trust test= 1.40D+00 RLast= 1.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00319 0.00362 0.02475 0.02577 Eigenvalues --- 0.03583 0.03703 0.04902 0.05209 0.05362 Eigenvalues --- 0.05420 0.05436 0.05836 0.08568 0.08871 Eigenvalues --- 0.12038 0.12266 0.12365 0.12998 0.13475 Eigenvalues --- 0.15307 0.15706 0.16347 0.19672 0.19924 Eigenvalues --- 0.20832 0.25040 0.29628 0.30444 0.33895 Eigenvalues --- 0.39935 0.40163 0.40458 0.40561 0.40624 Eigenvalues --- 0.40709 0.40735 0.40772 0.40807 0.40980 Eigenvalues --- 0.60045 0.83082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.03283119D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16072 -0.03281 0.37223 -1.30252 0.80237 Iteration 1 RMS(Cart)= 0.00993046 RMS(Int)= 0.00002914 Iteration 2 RMS(Cart)= 0.00005033 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00005 0.00013 0.00000 0.00013 2.03080 R2 2.02834 0.00001 0.00006 -0.00001 0.00005 2.02839 R3 2.48714 0.00005 0.00002 0.00001 0.00003 2.48717 R4 2.03503 0.00002 0.00014 -0.00007 0.00008 2.03510 R5 2.84987 0.00059 0.00186 -0.00041 0.00145 2.85132 R6 2.05116 0.00004 0.00028 -0.00004 0.00024 2.05140 R7 2.04972 0.00006 0.00020 -0.00002 0.00018 2.04990 R8 2.93409 0.00019 0.00032 0.00012 0.00044 2.93453 R9 2.04995 -0.00005 0.00002 -0.00007 -0.00005 2.04991 R10 2.05141 0.00004 -0.00001 0.00001 0.00000 2.05141 R11 2.85205 -0.00016 -0.00005 -0.00063 -0.00068 2.85136 R12 2.03502 0.00002 0.00003 0.00004 0.00008 2.03509 R13 2.48711 0.00010 0.00005 0.00000 0.00005 2.48716 R14 2.03080 -0.00002 0.00009 -0.00008 0.00001 2.03081 R15 2.02830 0.00004 0.00007 0.00001 0.00008 2.02838 A1 2.03060 -0.00008 -0.00075 0.00013 -0.00062 2.02998 A2 2.12578 0.00004 0.00050 -0.00006 0.00044 2.12622 A3 2.12680 0.00004 0.00025 -0.00007 0.00018 2.12699 A4 2.08955 -0.00017 -0.00086 0.00005 -0.00081 2.08873 A5 2.17787 0.00013 0.00050 0.00000 0.00050 2.17837 A6 2.01557 0.00004 0.00044 -0.00006 0.00038 2.01594 A7 1.92060 -0.00014 -0.00128 0.00017 -0.00110 1.91950 A8 1.91940 -0.00013 0.00004 -0.00010 -0.00009 1.91931 A9 1.94002 0.00053 0.00341 -0.00005 0.00335 1.94338 A10 1.88105 0.00004 -0.00115 0.00009 -0.00106 1.87999 A11 1.89242 -0.00020 -0.00123 -0.00022 -0.00144 1.89098 A12 1.90918 -0.00012 0.00009 0.00012 0.00019 1.90937 A13 1.91039 -0.00001 -0.00064 -0.00024 -0.00087 1.90952 A14 1.88969 0.00006 0.00092 0.00021 0.00113 1.89082 A15 1.94549 -0.00016 -0.00158 -0.00035 -0.00192 1.94357 A16 1.87972 -0.00002 -0.00034 0.00055 0.00021 1.87993 A17 1.91957 0.00002 0.00022 -0.00042 -0.00019 1.91938 A18 1.91756 0.00011 0.00144 0.00029 0.00173 1.91929 A19 2.01672 -0.00016 -0.00020 -0.00052 -0.00074 2.01598 A20 2.17737 0.00022 0.00042 0.00051 0.00091 2.17827 A21 2.08904 -0.00006 -0.00024 0.00001 -0.00025 2.08879 A22 2.12602 0.00002 0.00028 -0.00008 0.00020 2.12622 A23 2.12669 0.00006 0.00036 -0.00008 0.00029 2.12697 A24 2.03047 -0.00007 -0.00064 0.00015 -0.00048 2.02999 D1 3.14156 0.00002 0.00029 0.00002 0.00031 -3.14131 D2 0.02244 -0.00004 -0.00347 0.00014 -0.00333 0.01911 D3 -0.00329 0.00000 0.00015 0.00001 0.00016 -0.00313 D4 -3.12242 -0.00006 -0.00360 0.00013 -0.00347 -3.12589 D5 -2.19720 0.00008 0.00921 0.00160 0.01081 -2.18639 D6 -0.12760 -0.00004 0.00703 0.00176 0.00878 -0.11882 D7 1.98931 0.00008 0.00937 0.00180 0.01118 2.00049 D8 0.96601 0.00002 0.00562 0.00171 0.00732 0.97333 D9 3.03561 -0.00009 0.00344 0.00186 0.00530 3.04090 D10 -1.13066 0.00003 0.00578 0.00191 0.00769 -1.12297 D11 1.00976 0.00002 0.00629 0.00035 0.00664 1.01641 D12 -1.03476 0.00001 0.00653 -0.00029 0.00624 -1.02853 D13 3.13728 -0.00007 0.00512 -0.00058 0.00454 -3.14136 D14 -1.10353 -0.00001 0.00655 0.00032 0.00687 -1.09667 D15 3.13512 -0.00001 0.00678 -0.00032 0.00646 3.14159 D16 1.02399 -0.00009 0.00538 -0.00061 0.00477 1.02875 D17 3.13265 0.00013 0.00858 0.00026 0.00885 3.14150 D18 1.08812 0.00012 0.00882 -0.00037 0.00845 1.09657 D19 -1.02301 0.00004 0.00741 -0.00066 0.00675 -1.01626 D20 1.11954 -0.00003 0.00209 0.00013 0.00222 1.12176 D21 -2.01096 0.00013 0.00841 0.00048 0.00889 -2.00208 D22 -3.04144 -0.00013 0.00040 -0.00070 -0.00030 -3.04174 D23 0.11124 0.00003 0.00672 -0.00035 0.00637 0.11761 D24 -0.97523 -0.00008 0.00100 -0.00011 0.00090 -0.97433 D25 2.17745 0.00008 0.00732 0.00024 0.00756 2.18501 D26 -0.01255 -0.00015 -0.00592 -0.00024 -0.00615 -0.01871 D27 3.13230 -0.00018 -0.00578 -0.00026 -0.00604 3.12626 D28 3.14055 0.00001 0.00064 0.00013 0.00077 3.14133 D29 0.00222 -0.00002 0.00078 0.00011 0.00089 0.00311 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.029840 0.001800 NO RMS Displacement 0.009930 0.001200 NO Predicted change in Energy=-5.631883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502779 2.927526 0.591122 2 1 0 -2.030070 1.962620 0.571467 3 1 0 -3.576055 2.931863 0.577003 4 6 0 -1.803906 4.041976 0.633945 5 1 0 -2.313525 4.990508 0.652801 6 6 0 -0.296776 4.114017 0.636658 7 1 0 0.045595 4.687737 1.492262 8 1 0 0.121622 3.116608 0.719242 9 6 0 0.239020 4.792932 -0.653092 10 1 0 -0.179367 5.790335 -0.735864 11 1 0 -0.103425 4.219100 -1.508595 12 6 0 1.746180 4.864816 -0.650784 13 1 0 2.255729 3.916235 -0.668673 14 6 0 2.445070 5.979318 -0.609780 15 1 0 1.972368 6.944252 -0.591123 16 1 0 3.518349 5.974988 -0.596204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074655 0.000000 3 H 1.073377 1.824700 0.000000 4 C 1.316152 2.092552 2.091914 0.000000 5 H 2.072563 3.042214 2.416142 1.076931 0.000000 6 C 2.505251 2.763524 3.486361 1.508853 2.199039 7 H 3.225617 3.547183 4.127607 2.138777 2.522263 8 H 2.634321 2.446080 3.705020 2.138046 3.073411 9 C 3.541930 3.828705 4.419446 2.528625 2.874000 10 H 3.918522 4.448103 4.629467 2.751775 2.668847 11 H 3.440039 3.623578 4.250394 2.741074 3.186101 12 C 4.832089 4.916982 5.793958 3.864027 4.265717 13 H 5.020760 4.870589 6.044038 4.265356 4.876314 14 C 5.936060 6.128302 6.851961 4.832592 5.021562 15 H 6.128519 6.495213 6.946134 4.917748 4.871688 16 H 6.852062 6.946043 7.808174 5.794498 6.044830 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 H 1.084759 1.752651 0.000000 9 C 1.552887 2.156622 2.169595 0.000000 10 H 2.169710 2.496172 3.058879 1.084763 0.000000 11 H 2.156510 3.040882 2.495874 1.085559 1.752615 12 C 2.528810 2.741531 2.751798 1.508875 2.138119 13 H 2.873724 3.185835 2.668356 2.199081 3.073509 14 C 3.542693 3.441546 3.919160 2.505203 2.634251 15 H 3.829712 3.625577 4.448952 2.763425 2.445903 16 H 4.420220 4.251908 4.630171 3.486329 3.704957 11 12 13 14 15 11 H 0.000000 12 C 2.138651 0.000000 13 H 2.522460 1.076924 0.000000 14 C 3.225068 1.316147 2.072590 0.000000 15 H 3.546425 2.092552 3.042235 1.074660 0.000000 16 H 4.127087 2.091899 2.416179 1.073374 1.824707 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 2.956140 -0.219024 0.147116 2 1 0 2.974635 -1.293493 0.154718 3 1 0 3.872772 0.274425 0.408712 4 6 0 1.870324 0.454175 -0.169211 5 1 0 1.890631 1.530909 -0.165835 6 6 0 0.544057 -0.169503 -0.527928 7 1 0 0.210276 0.198167 -1.493246 8 1 0 0.649470 -1.246488 -0.603377 9 6 0 -0.543846 0.169607 0.527027 10 1 0 -0.649314 1.246578 0.602657 11 1 0 -0.209926 -0.198127 1.492277 12 6 0 -1.870172 -0.454231 0.168712 13 1 0 -1.890152 -1.530961 0.164422 14 6 0 -2.956484 0.218978 -0.145864 15 1 0 -2.975249 1.293453 -0.152505 16 1 0 -3.873260 -0.274475 -0.406935 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9050053 1.3638441 1.3466200 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 213.0943789144 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001425 0.000011 -0.000031 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722208. 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) = -231.692535281 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0018 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 0.000006455 0.000001177 0.000001505 2 1 -0.000000578 -0.000000576 0.000001199 3 1 0.000001250 0.000000082 -0.000001411 4 6 -0.000022267 0.000006460 0.000003790 5 1 -0.000001857 0.000003866 -0.000002112 6 6 0.000030795 -0.000014614 0.000001151 7 1 -0.000002546 0.000000531 -0.000000294 8 1 0.000002264 -0.000002587 0.000006166 9 6 -0.000017640 -0.000007907 -0.000021301 10 1 0.000005295 -0.000000367 0.000005926 11 1 -0.000006602 0.000000121 -0.000002269 12 6 -0.000010281 0.000020948 -0.000005368 13 1 0.000002277 -0.000006220 0.000003365 14 6 0.000007674 0.000000851 0.000009020 15 1 0.000003365 -0.000004353 -0.000004616 16 1 0.000002396 0.000002587 0.000005248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030795 RMS 0.000008716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027491 RMS 0.000006514 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -6.10D-06 DEPred=-5.63D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 1.4270D+00 1.0317D-01 Trust test= 1.08D+00 RLast= 3.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00229 0.00357 0.02422 0.02567 Eigenvalues --- 0.03547 0.03698 0.04879 0.05103 0.05226 Eigenvalues --- 0.05395 0.05426 0.05639 0.08570 0.08869 Eigenvalues --- 0.11920 0.12245 0.12354 0.12930 0.13473 Eigenvalues --- 0.15282 0.15704 0.16310 0.19339 0.19959 Eigenvalues --- 0.20689 0.25051 0.29570 0.30414 0.33915 Eigenvalues --- 0.39882 0.40151 0.40324 0.40549 0.40621 Eigenvalues --- 0.40671 0.40719 0.40748 0.40777 0.40892 Eigenvalues --- 0.60043 0.73623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.90226474D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09536 -0.10450 -0.05707 0.14466 -0.07845 Iteration 1 RMS(Cart)= 0.00064185 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00001 -0.00001 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48717 0.00000 -0.00002 0.00001 -0.00001 2.48716 R4 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R5 2.85132 0.00002 0.00005 0.00002 0.00007 2.85139 R6 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R7 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93453 0.00001 0.00002 0.00001 0.00003 2.93456 R9 2.04991 0.00000 -0.00001 0.00000 -0.00001 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R11 2.85136 0.00001 -0.00006 0.00009 0.00003 2.85139 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48716 0.00001 -0.00002 0.00002 0.00000 2.48716 R14 2.03081 -0.00001 0.00000 -0.00001 -0.00001 2.03080 R15 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02998 0.00000 -0.00001 0.00001 -0.00001 2.02997 A2 2.12622 0.00000 0.00001 -0.00001 0.00001 2.12622 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12698 A4 2.08873 0.00000 -0.00003 0.00005 0.00003 2.08876 A5 2.17837 -0.00001 0.00000 -0.00003 -0.00003 2.17835 A6 2.01594 0.00000 0.00002 -0.00002 0.00000 2.01594 A7 1.91950 0.00000 -0.00003 -0.00003 -0.00006 1.91944 A8 1.91931 0.00000 -0.00002 0.00004 0.00002 1.91933 A9 1.94338 -0.00001 0.00012 -0.00010 0.00002 1.94340 A10 1.87999 0.00000 -0.00002 0.00001 -0.00001 1.87998 A11 1.89098 0.00000 -0.00006 0.00000 -0.00006 1.89092 A12 1.90937 0.00001 0.00001 0.00008 0.00009 1.90946 A13 1.90952 0.00000 -0.00004 -0.00001 -0.00006 1.90946 A14 1.89082 0.00001 0.00005 0.00004 0.00009 1.89091 A15 1.94357 -0.00003 -0.00009 -0.00010 -0.00018 1.94339 A16 1.87993 0.00000 0.00005 0.00001 0.00006 1.87999 A17 1.91938 0.00000 -0.00004 0.00000 -0.00004 1.91934 A18 1.91929 0.00001 0.00007 0.00006 0.00013 1.91942 A19 2.01598 -0.00001 -0.00006 0.00002 -0.00004 2.01594 A20 2.17827 0.00002 0.00006 0.00001 0.00007 2.17834 A21 2.08879 -0.00001 -0.00001 -0.00003 -0.00003 2.08876 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12697 0.00000 0.00001 0.00000 0.00001 2.12698 A24 2.02999 0.00000 -0.00001 -0.00001 -0.00001 2.02998 D1 -3.14131 0.00000 0.00002 -0.00002 0.00000 -3.14132 D2 0.01911 0.00000 -0.00010 0.00005 -0.00005 0.01906 D3 -0.00313 0.00000 0.00001 -0.00001 0.00000 -0.00313 D4 -3.12589 0.00000 -0.00011 0.00006 -0.00005 -3.12593 D5 -2.18639 0.00000 0.00062 0.00009 0.00071 -2.18568 D6 -0.11882 0.00000 0.00056 0.00011 0.00067 -0.11815 D7 2.00049 0.00001 0.00063 0.00018 0.00081 2.00131 D8 0.97333 0.00000 0.00051 0.00016 0.00066 0.97400 D9 3.04090 0.00000 0.00045 0.00018 0.00063 3.04153 D10 -1.12297 0.00001 0.00052 0.00025 0.00077 -1.12220 D11 1.01641 0.00000 0.00026 -0.00019 0.00007 1.01647 D12 -1.02853 0.00000 0.00019 -0.00023 -0.00003 -1.02856 D13 -3.14136 -0.00001 0.00012 -0.00026 -0.00014 -3.14150 D14 -1.09667 0.00001 0.00026 -0.00009 0.00017 -1.09649 D15 3.14159 0.00000 0.00020 -0.00012 0.00008 -3.14152 D16 1.02875 0.00000 0.00013 -0.00016 -0.00004 1.02872 D17 3.14150 0.00001 0.00031 -0.00015 0.00017 -3.14151 D18 1.09657 0.00000 0.00025 -0.00018 0.00007 1.09664 D19 -1.01626 0.00000 0.00018 -0.00022 -0.00004 -1.01630 D20 1.12176 0.00000 0.00023 0.00022 0.00044 1.12221 D21 -2.00208 0.00001 0.00045 0.00032 0.00077 -2.00131 D22 -3.04174 -0.00001 0.00009 0.00014 0.00022 -3.04151 D23 0.11761 0.00000 0.00031 0.00024 0.00055 0.11816 D24 -0.97433 0.00000 0.00017 0.00019 0.00036 -0.97398 D25 2.18501 0.00001 0.00039 0.00029 0.00068 2.18570 D26 -0.01871 -0.00001 -0.00020 -0.00015 -0.00035 -0.01906 D27 3.12626 -0.00001 -0.00020 -0.00013 -0.00033 3.12594 D28 3.14133 0.00000 0.00003 -0.00004 -0.00001 3.14132 D29 0.00311 0.00000 0.00003 -0.00002 0.00001 0.00312 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002374 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-1.732827D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502770 2.927488 0.591735 2 1 0 -2.030063 1.962569 0.572723 3 1 0 -3.576047 2.931808 0.577748 4 6 0 -1.803902 4.041970 0.633652 5 1 0 -2.313502 4.990529 0.651878 6 6 0 -0.296731 4.113985 0.636178 7 1 0 0.045690 4.687749 1.491731 8 1 0 0.121680 3.116583 0.718797 9 6 0 0.238950 4.792965 -0.653607 10 1 0 -0.179395 5.790397 -0.736192 11 1 0 -0.103531 4.219238 -1.509164 12 6 0 1.746126 4.864861 -0.651126 13 1 0 2.255653 3.916264 -0.669402 14 6 0 2.445077 5.979292 -0.609194 15 1 0 1.972440 6.944243 -0.590133 16 1 0 3.518353 5.974891 -0.595241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073376 1.824696 0.000000 4 C 1.316147 2.092551 2.091909 0.000000 5 H 2.072577 3.042226 2.416163 1.076935 0.000000 6 C 2.505266 2.763522 3.486383 1.508892 2.199077 7 H 3.225393 3.546820 4.127429 2.138766 2.522461 8 H 2.634320 2.446035 3.705026 2.138096 3.073477 9 C 3.542303 3.829288 4.419767 2.528690 2.873731 10 H 3.918892 4.448652 4.629818 2.751816 2.668509 11 H 3.440747 3.624684 4.251005 2.741230 3.185743 12 C 4.832311 4.917388 5.794165 3.864000 4.265464 13 H 5.021029 4.871053 6.044274 4.265411 4.876166 14 C 5.936070 6.128447 6.852000 4.832359 5.021157 15 H 6.128511 6.495333 6.946171 4.917479 4.871231 16 H 6.851971 6.946063 7.808122 5.794201 6.044403 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 H 1.084760 1.752645 0.000000 9 C 1.552905 2.156593 2.169678 0.000000 10 H 2.169683 2.496023 3.058908 1.084759 0.000000 11 H 2.156593 3.040910 2.496072 1.085556 1.752650 12 C 2.528681 2.741292 2.751725 1.508891 2.138102 13 H 2.873725 3.185847 2.668412 2.199078 3.073482 14 C 3.542292 3.440788 3.918779 2.505262 2.634323 15 H 3.829274 3.624678 4.448550 2.763515 2.446035 16 H 4.419755 4.251068 4.629688 3.486379 3.705029 11 12 13 14 15 11 H 0.000000 12 C 2.138758 0.000000 13 H 2.522448 1.076935 0.000000 14 C 3.225389 1.316148 2.072581 0.000000 15 H 3.546819 2.092551 3.042228 1.074654 0.000000 16 H 4.127422 2.091908 2.416166 1.073376 1.824696 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 2.956311 -0.218990 0.146535 2 1 0 2.974985 -1.293457 0.153767 3 1 0 3.872980 0.274517 0.407890 4 6 0 1.870251 0.454141 -0.169078 5 1 0 1.890359 1.530882 -0.165353 6 6 0 0.543919 -0.169678 -0.527476 7 1 0 0.210061 0.197779 -1.492849 8 1 0 0.649338 -1.246679 -0.602711 9 6 0 -0.543928 0.169779 0.527451 10 1 0 -0.649409 1.246777 0.602634 11 1 0 -0.210036 -0.197617 1.492837 12 6 0 -1.870222 -0.454149 0.169106 13 1 0 -1.890264 -1.530892 0.165450 14 6 0 -2.956327 0.218898 -0.146534 15 1 0 -2.975064 1.293364 -0.153834 16 1 0 -3.872969 -0.274680 -0.407848 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046379 1.3638446 1.3466254 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 213.0937203416 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 -0.000002 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535299 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0018 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 -0.000000536 -0.000001740 -0.000000382 2 1 -0.000000042 -0.000000071 0.000000198 3 1 0.000000044 -0.000000035 -0.000000486 4 6 0.000003668 0.000003260 -0.000000135 5 1 0.000000038 0.000000678 -0.000000160 6 6 -0.000000889 -0.000002224 0.000000437 7 1 0.000000693 0.000000621 0.000000302 8 1 0.000000411 0.000000009 -0.000000112 9 6 0.000000588 -0.000001774 -0.000001281 10 1 -0.000000474 0.000000046 -0.000000079 11 1 -0.000000984 0.000000131 0.000000412 12 6 -0.000003273 0.000000517 0.000000173 13 1 -0.000000531 -0.000000152 0.000000287 14 6 0.000001043 0.000000179 0.000000660 15 1 0.000000067 0.000000212 -0.000000236 16 1 0.000000176 0.000000345 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003668 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004269 RMS 0.000001054 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.87D-08 DEPred=-1.73D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.28D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00212 0.00356 0.02418 0.02501 Eigenvalues --- 0.03543 0.03620 0.04782 0.05085 0.05228 Eigenvalues --- 0.05395 0.05426 0.05621 0.08576 0.08871 Eigenvalues --- 0.11936 0.12240 0.12355 0.12905 0.13478 Eigenvalues --- 0.15271 0.15695 0.16312 0.19326 0.19781 Eigenvalues --- 0.20675 0.24451 0.29659 0.30479 0.34095 Eigenvalues --- 0.39874 0.40153 0.40297 0.40527 0.40625 Eigenvalues --- 0.40673 0.40714 0.40753 0.40775 0.40865 Eigenvalues --- 0.60043 0.74716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.65111030D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.07869 -0.07054 -0.01220 0.00528 -0.00123 Iteration 1 RMS(Cart)= 0.00006402 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85139 0.00000 0.00000 -0.00001 -0.00001 2.85138 R6 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R7 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93456 0.00000 0.00000 0.00000 0.00000 2.93457 R9 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R10 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R11 2.85139 0.00000 0.00000 -0.00001 -0.00001 2.85138 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02997 0.00000 0.00000 -0.00001 0.00000 2.02997 A2 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A3 2.12698 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08876 0.00000 0.00001 0.00000 0.00000 2.08876 A5 2.17835 0.00000 -0.00001 0.00000 0.00000 2.17834 A6 2.01594 0.00000 0.00000 0.00000 0.00000 2.01594 A7 1.91944 0.00000 0.00000 0.00001 0.00001 1.91944 A8 1.91933 0.00000 0.00000 0.00001 0.00001 1.91934 A9 1.94340 0.00000 -0.00002 -0.00001 -0.00002 1.94338 A10 1.87998 0.00000 0.00001 0.00000 0.00000 1.87999 A11 1.89092 0.00000 0.00000 0.00000 0.00000 1.89091 A12 1.90946 0.00000 0.00001 -0.00001 0.00000 1.90946 A13 1.90946 0.00000 0.00000 0.00000 -0.00001 1.90946 A14 1.89091 0.00000 0.00001 -0.00001 0.00000 1.89091 A15 1.94339 0.00000 -0.00001 0.00000 -0.00001 1.94337 A16 1.87999 0.00000 0.00001 -0.00001 0.00000 1.87999 A17 1.91934 0.00000 -0.00001 0.00001 0.00000 1.91935 A18 1.91942 0.00000 0.00001 0.00001 0.00002 1.91944 A19 2.01594 0.00000 -0.00001 0.00000 -0.00001 2.01594 A20 2.17834 0.00000 0.00001 0.00000 0.00001 2.17835 A21 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12698 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02998 0.00000 0.00000 -0.00001 0.00000 2.02997 D1 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D2 0.01906 0.00000 0.00001 0.00001 0.00002 0.01908 D3 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D4 -3.12593 0.00000 0.00001 0.00001 0.00003 -3.12591 D5 -2.18568 0.00000 -0.00001 -0.00007 -0.00008 -2.18576 D6 -0.11815 0.00000 0.00000 -0.00006 -0.00007 -0.11822 D7 2.00131 0.00000 0.00000 -0.00007 -0.00007 2.00124 D8 0.97400 0.00000 0.00000 -0.00006 -0.00006 0.97394 D9 3.04153 0.00000 0.00001 -0.00005 -0.00004 3.04148 D10 -1.12220 0.00000 0.00001 -0.00006 -0.00004 -1.12225 D11 1.01647 0.00000 -0.00002 -0.00005 -0.00007 1.01640 D12 -1.02856 0.00000 -0.00003 -0.00003 -0.00006 -1.02862 D13 -3.14150 0.00000 -0.00003 -0.00004 -0.00008 -3.14158 D14 -1.09649 0.00000 -0.00001 -0.00006 -0.00006 -1.09656 D15 -3.14152 0.00000 -0.00002 -0.00003 -0.00006 -3.14158 D16 1.02872 0.00000 -0.00003 -0.00005 -0.00007 1.02865 D17 -3.14151 0.00000 -0.00002 -0.00005 -0.00006 -3.14158 D18 1.09664 0.00000 -0.00004 -0.00002 -0.00006 1.09658 D19 -1.01630 0.00000 -0.00004 -0.00004 -0.00007 -1.01638 D20 1.12221 0.00000 0.00004 0.00001 0.00005 1.12226 D21 -2.00131 0.00000 0.00004 0.00004 0.00008 -2.00123 D22 -3.04151 0.00000 0.00002 0.00002 0.00004 -3.04148 D23 0.11816 0.00000 0.00002 0.00004 0.00007 0.11823 D24 -0.97398 0.00000 0.00003 0.00001 0.00005 -0.97393 D25 2.18570 0.00000 0.00004 0.00004 0.00008 2.18577 D26 -0.01906 0.00000 -0.00001 -0.00002 -0.00003 -0.01909 D27 3.12594 0.00000 -0.00001 -0.00002 -0.00003 3.12591 D28 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D29 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-3.088075D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.309 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8235 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8672 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6771 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.81 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5049 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9756 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9696 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3484 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7151 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3415 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4039 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4043 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3414 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3479 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7155 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9702 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9749 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5051 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8097 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6773 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8235 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8672 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3091 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9843 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1792 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1028 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2302 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7695 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6664 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.806 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2666 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2974 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2396 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.932 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9949 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8245 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.9961 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9411 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9955 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8329 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2299 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2977 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6664 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2658 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7701 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8048 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2311 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0919 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1029 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9843 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502770 2.927488 0.591735 2 1 0 -2.030063 1.962569 0.572723 3 1 0 -3.576047 2.931808 0.577748 4 6 0 -1.803902 4.041970 0.633652 5 1 0 -2.313502 4.990529 0.651878 6 6 0 -0.296731 4.113985 0.636178 7 1 0 0.045690 4.687749 1.491731 8 1 0 0.121680 3.116583 0.718797 9 6 0 0.238950 4.792965 -0.653607 10 1 0 -0.179395 5.790397 -0.736192 11 1 0 -0.103531 4.219238 -1.509164 12 6 0 1.746126 4.864861 -0.651126 13 1 0 2.255653 3.916264 -0.669402 14 6 0 2.445077 5.979292 -0.609194 15 1 0 1.972440 6.944243 -0.590133 16 1 0 3.518353 5.974891 -0.595241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073376 1.824696 0.000000 4 C 1.316147 2.092551 2.091909 0.000000 5 H 2.072577 3.042226 2.416163 1.076935 0.000000 6 C 2.505266 2.763522 3.486383 1.508892 2.199077 7 H 3.225393 3.546820 4.127429 2.138766 2.522461 8 H 2.634320 2.446035 3.705026 2.138096 3.073477 9 C 3.542303 3.829288 4.419767 2.528690 2.873731 10 H 3.918892 4.448652 4.629818 2.751816 2.668509 11 H 3.440747 3.624684 4.251005 2.741230 3.185743 12 C 4.832311 4.917388 5.794165 3.864000 4.265464 13 H 5.021029 4.871053 6.044274 4.265411 4.876166 14 C 5.936070 6.128447 6.852000 4.832359 5.021157 15 H 6.128511 6.495333 6.946171 4.917479 4.871231 16 H 6.851971 6.946063 7.808122 5.794201 6.044403 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 H 1.084760 1.752645 0.000000 9 C 1.552905 2.156593 2.169678 0.000000 10 H 2.169683 2.496023 3.058908 1.084759 0.000000 11 H 2.156593 3.040910 2.496072 1.085556 1.752650 12 C 2.528681 2.741292 2.751725 1.508891 2.138102 13 H 2.873725 3.185847 2.668412 2.199078 3.073482 14 C 3.542292 3.440788 3.918779 2.505262 2.634323 15 H 3.829274 3.624678 4.448550 2.763515 2.446035 16 H 4.419755 4.251068 4.629688 3.486379 3.705029 11 12 13 14 15 11 H 0.000000 12 C 2.138758 0.000000 13 H 2.522448 1.076935 0.000000 14 C 3.225389 1.316148 2.072581 0.000000 15 H 3.546819 2.092551 3.042228 1.074654 0.000000 16 H 4.127422 2.091908 2.416166 1.073376 1.824696 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 2.956311 -0.218990 0.146535 2 1 0 2.974985 -1.293457 0.153767 3 1 0 3.872980 0.274517 0.407890 4 6 0 1.870251 0.454141 -0.169078 5 1 0 1.890359 1.530882 -0.165353 6 6 0 0.543919 -0.169678 -0.527476 7 1 0 0.210061 0.197779 -1.492849 8 1 0 0.649338 -1.246679 -0.602711 9 6 0 -0.543928 0.169779 0.527451 10 1 0 -0.649409 1.246777 0.602634 11 1 0 -0.210036 -0.197617 1.492837 12 6 0 -1.870222 -0.454149 0.169106 13 1 0 -1.890264 -1.530892 0.165450 14 6 0 -2.956327 0.218898 -0.146534 15 1 0 -2.975064 1.293364 -0.153834 16 1 0 -3.872969 -0.274680 -0.407848 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046379 1.3638446 1.3466254 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43783 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94065 0.98693 0.99996 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10508 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81099 1.98568 2.16363 2.22783 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195549 0.399800 0.396010 0.544573 -0.040983 -0.080086 2 H 0.399800 0.469532 -0.021669 -0.054804 0.002310 -0.001949 3 H 0.396010 -0.021669 0.466149 -0.051140 -0.002115 0.002628 4 C 0.544573 -0.054804 -0.051140 5.268827 0.398239 0.273833 5 H -0.040983 0.002310 -0.002115 0.398239 0.459311 -0.040150 6 C -0.080086 -0.001949 0.002628 0.273833 -0.040150 5.462914 7 H 0.000950 0.000058 -0.000059 -0.045508 -0.000553 0.382650 8 H 0.001784 0.002262 0.000055 -0.049631 0.002211 0.391652 9 C 0.000761 0.000056 -0.000070 -0.082160 -0.000138 0.234610 10 H 0.000182 0.000003 0.000000 -0.000104 0.001403 -0.043499 11 H 0.000918 0.000062 -0.000010 0.000961 0.000209 -0.049126 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082161 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000762 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001784 0.000761 0.000182 0.000918 -0.000055 2 H 0.000058 0.002262 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045508 -0.049631 -0.082160 -0.000104 0.000961 0.004458 5 H -0.000553 0.002211 -0.000138 0.001403 0.000209 -0.000032 6 C 0.382650 0.391652 0.234610 -0.043499 -0.049126 -0.082161 7 H 0.500983 -0.022576 -0.049125 -0.001045 0.003367 0.000961 8 H -0.022576 0.499275 -0.043501 0.002813 -0.001045 -0.000105 9 C -0.049125 -0.043501 5.462914 0.391651 0.382650 0.273835 10 H -0.001045 0.002813 0.391651 0.499272 -0.022576 -0.049629 11 H 0.003367 -0.001045 0.382650 -0.022576 0.500984 -0.045510 12 C 0.000961 -0.000105 0.273835 -0.049629 -0.045510 5.268829 13 H 0.000209 0.001403 -0.040150 0.002211 -0.000553 0.398239 14 C 0.000918 0.000182 -0.080088 0.001784 0.000950 0.544571 15 H 0.000062 0.000003 -0.001949 0.002262 0.000058 -0.054804 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051140 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000762 0.000056 -0.000070 7 H 0.000209 0.000918 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040150 -0.080088 -0.001949 0.002628 10 H 0.002211 0.001784 0.002262 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398239 0.544571 -0.054804 -0.051140 13 H 0.459309 -0.040983 0.002310 -0.002115 14 C -0.040983 5.195551 0.399801 0.396010 15 H 0.002310 0.399801 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466149 Mulliken charges: 1 1 C -0.419405 2 H 0.204340 3 H 0.210220 4 C -0.207456 5 H 0.220288 6 C -0.451923 7 H 0.228720 8 H 0.215216 9 C -0.451924 10 H 0.215216 11 H 0.228720 12 C -0.207456 13 H 0.220289 14 C -0.419405 15 H 0.204341 16 H 0.210220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004845 4 C 0.012832 6 C -0.007988 9 C -0.007988 12 C 0.012833 14 C -0.004844 Electronic spatial extent (au): = 910.2752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1947 ZZ= -42.0927 XY= -0.0377 XZ= 1.6277 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8676 ZZ= -3.0304 XY= -0.0377 XZ= 1.6277 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1466 YYYY= -93.2268 ZZZZ= -87.8258 XXXY= 3.8987 XXXZ= 36.2316 YYYX= -1.7140 YYYZ= -0.1250 ZZZX= 1.0243 ZZZY= -1.3291 XXYY= -183.2058 XXZZ= -217.8938 YYZZ= -33.4080 XXYZ= 1.2381 YYXZ= 0.6186 ZZXY= -0.2031 N-N= 2.130937203416D+02 E-N=-9.643623494282D+02 KE= 2.312828101025D+02 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RHF|3-21G|C6H10|JB713|15-Dec-2015| 0||# opt=(calcfc,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.5027699522,2.9274876821,0.5 917346639|H,-2.0300630979,1.9625690653,0.5727232688|H,-3.5760465166,2. 9318080219,0.57774807|C,-1.8039016102,4.0419696285,0.6336521901|H,-2.3 135015139,4.9905285147,0.6518780956|C,-0.2967311979,4.1139847916,0.636 1775658|H,0.0456899273,4.6877494544,1.4917308142|H,0.1216802885,3.1165 828728,0.7187969152|C,0.2389501521,4.7929652011,-0.6536070771|H,-0.179 3945615,5.7903972339,-0.7361915241|H,-0.1035308671,4.2192382715,-1.509 1635146|C,1.7461256757,4.8648613166,-0.6511255852|H,2.2556529256,3.916 2637623,-0.6694015828|C,2.4450765802,5.9792917073,-0.6091936054|H,1.97 24400298,6.9442434348,-0.5901331082|H,3.5183530582,5.9748913614,-0.595 2412861||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=2.684 e-009|RMSF=1.073e-006|Dipole=-0.0000011,0.0000053,-0.0000009|Quadrupol e=0.8345722,1.8519103,-2.6864825,-0.5980557,0.3158065,0.4309461|PG=C01 [X(C6H10)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 13:11:45 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 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=2,75=-5,116=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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\anti2321freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5027699522,2.9274876821,0.5917346639 H,0,-2.0300630979,1.9625690653,0.5727232688 H,0,-3.5760465166,2.9318080219,0.57774807 C,0,-1.8039016102,4.0419696285,0.6336521901 H,0,-2.3135015139,4.9905285147,0.6518780956 C,0,-0.2967311979,4.1139847916,0.6361775658 H,0,0.0456899273,4.6877494544,1.4917308142 H,0,0.1216802885,3.1165828728,0.7187969152 C,0,0.2389501521,4.7929652011,-0.6536070771 H,0,-0.1793945615,5.7903972339,-0.7361915241 H,0,-0.1035308671,4.2192382715,-1.5091635146 C,0,1.7461256757,4.8648613166,-0.6511255852 H,0,2.2556529256,3.9162637623,-0.6694015828 C,0,2.4450765802,5.9792917073,-0.6091936054 H,0,1.9724400298,6.9442434348,-0.5901331082 H,0,3.5183530582,5.9748913614,-0.5952412861 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0734 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3161 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0769 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0848 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5529 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5089 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0769 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3161 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.309 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8235 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8672 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6771 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.81 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5049 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.9756 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.9696 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.3484 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.7151 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.3415 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.4039 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.4043 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.3414 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.3479 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.7155 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9702 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9749 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.5051 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.8097 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6773 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8235 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8672 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3091 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9843 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.0921 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1792 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.1028 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -125.2302 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -6.7695 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 114.6664 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 55.806 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 174.2666 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -64.2974 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 58.2396 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -58.932 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -179.9949 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -62.8245 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -179.9961 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 58.9411 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -179.9955 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 62.8329 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -58.2299 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 64.2977 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -114.6664 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -174.2658 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 6.7701 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -55.8048 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 125.2311 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -1.0919 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.1029 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9843 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.179 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502770 2.927488 0.591735 2 1 0 -2.030063 1.962569 0.572723 3 1 0 -3.576047 2.931808 0.577748 4 6 0 -1.803902 4.041970 0.633652 5 1 0 -2.313502 4.990529 0.651878 6 6 0 -0.296731 4.113985 0.636178 7 1 0 0.045690 4.687749 1.491731 8 1 0 0.121680 3.116583 0.718797 9 6 0 0.238950 4.792965 -0.653607 10 1 0 -0.179395 5.790397 -0.736192 11 1 0 -0.103531 4.219238 -1.509164 12 6 0 1.746126 4.864861 -0.651126 13 1 0 2.255653 3.916264 -0.669402 14 6 0 2.445077 5.979292 -0.609194 15 1 0 1.972440 6.944243 -0.590133 16 1 0 3.518353 5.974891 -0.595241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073376 1.824696 0.000000 4 C 1.316147 2.092551 2.091909 0.000000 5 H 2.072577 3.042226 2.416163 1.076935 0.000000 6 C 2.505266 2.763522 3.486383 1.508892 2.199077 7 H 3.225393 3.546820 4.127429 2.138766 2.522461 8 H 2.634320 2.446035 3.705026 2.138096 3.073477 9 C 3.542303 3.829288 4.419767 2.528690 2.873731 10 H 3.918892 4.448652 4.629818 2.751816 2.668509 11 H 3.440747 3.624684 4.251005 2.741230 3.185743 12 C 4.832311 4.917388 5.794165 3.864000 4.265464 13 H 5.021029 4.871053 6.044274 4.265411 4.876166 14 C 5.936070 6.128447 6.852000 4.832359 5.021157 15 H 6.128511 6.495333 6.946171 4.917479 4.871231 16 H 6.851971 6.946063 7.808122 5.794201 6.044403 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 H 1.084760 1.752645 0.000000 9 C 1.552905 2.156593 2.169678 0.000000 10 H 2.169683 2.496023 3.058908 1.084759 0.000000 11 H 2.156593 3.040910 2.496072 1.085556 1.752650 12 C 2.528681 2.741292 2.751725 1.508891 2.138102 13 H 2.873725 3.185847 2.668412 2.199078 3.073482 14 C 3.542292 3.440788 3.918779 2.505262 2.634323 15 H 3.829274 3.624678 4.448550 2.763515 2.446035 16 H 4.419755 4.251068 4.629688 3.486379 3.705029 11 12 13 14 15 11 H 0.000000 12 C 2.138758 0.000000 13 H 2.522448 1.076935 0.000000 14 C 3.225389 1.316148 2.072581 0.000000 15 H 3.546819 2.092551 3.042228 1.074654 0.000000 16 H 4.127422 2.091908 2.416166 1.073376 1.824696 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 2.956311 -0.218990 0.146535 2 1 0 2.974985 -1.293457 0.153767 3 1 0 3.872980 0.274517 0.407890 4 6 0 1.870251 0.454141 -0.169078 5 1 0 1.890359 1.530882 -0.165353 6 6 0 0.543919 -0.169678 -0.527476 7 1 0 0.210061 0.197779 -1.492849 8 1 0 0.649338 -1.246679 -0.602711 9 6 0 -0.543928 0.169779 0.527451 10 1 0 -0.649409 1.246777 0.602634 11 1 0 -0.210036 -0.197617 1.492837 12 6 0 -1.870222 -0.454149 0.169106 13 1 0 -1.890264 -1.530892 0.165450 14 6 0 -2.956327 0.218898 -0.146534 15 1 0 -2.975064 1.293364 -0.153834 16 1 0 -3.872969 -0.274680 -0.407848 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046379 1.3638446 1.3466254 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 213.0937203416 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\anti2321freq.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=4722208. 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) = -231.692535299 A.U. after 1 cycles NFock= 1 Conv=0.43D-09 -V/T= 2.0018 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=4697428. 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= 2.10D+01 2.74D+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= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.84D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.19D-11 4.03D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.75D-12 3.75D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.66D-14 5.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.02D-15 Solved reduced A of dimension 28 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= 1.81D+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=4697796. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 9.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-12 2.72D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43783 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94065 0.98693 0.99996 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10508 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81099 1.98568 2.16363 2.22783 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195549 0.399800 0.396010 0.544573 -0.040983 -0.080086 2 H 0.399800 0.469532 -0.021669 -0.054804 0.002310 -0.001949 3 H 0.396010 -0.021669 0.466149 -0.051140 -0.002115 0.002628 4 C 0.544573 -0.054804 -0.051140 5.268827 0.398239 0.273833 5 H -0.040983 0.002310 -0.002115 0.398239 0.459311 -0.040150 6 C -0.080086 -0.001949 0.002628 0.273833 -0.040150 5.462914 7 H 0.000950 0.000058 -0.000059 -0.045508 -0.000553 0.382650 8 H 0.001784 0.002262 0.000055 -0.049631 0.002211 0.391652 9 C 0.000761 0.000056 -0.000070 -0.082160 -0.000138 0.234610 10 H 0.000182 0.000003 0.000000 -0.000104 0.001403 -0.043499 11 H 0.000918 0.000062 -0.000010 0.000961 0.000209 -0.049126 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082161 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000762 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001784 0.000761 0.000182 0.000918 -0.000055 2 H 0.000058 0.002262 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045508 -0.049631 -0.082160 -0.000104 0.000961 0.004458 5 H -0.000553 0.002211 -0.000138 0.001403 0.000209 -0.000032 6 C 0.382650 0.391652 0.234610 -0.043499 -0.049126 -0.082161 7 H 0.500983 -0.022576 -0.049125 -0.001045 0.003367 0.000961 8 H -0.022576 0.499275 -0.043501 0.002813 -0.001045 -0.000105 9 C -0.049125 -0.043501 5.462914 0.391651 0.382650 0.273835 10 H -0.001045 0.002813 0.391651 0.499272 -0.022576 -0.049629 11 H 0.003367 -0.001045 0.382650 -0.022576 0.500984 -0.045510 12 C 0.000961 -0.000105 0.273835 -0.049629 -0.045510 5.268829 13 H 0.000209 0.001403 -0.040150 0.002211 -0.000553 0.398239 14 C 0.000918 0.000182 -0.080088 0.001784 0.000950 0.544571 15 H 0.000062 0.000003 -0.001949 0.002262 0.000058 -0.054804 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051140 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000762 0.000056 -0.000070 7 H 0.000209 0.000918 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040150 -0.080088 -0.001949 0.002628 10 H 0.002211 0.001784 0.002262 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398239 0.544571 -0.054804 -0.051140 13 H 0.459309 -0.040983 0.002310 -0.002115 14 C -0.040983 5.195551 0.399801 0.396010 15 H 0.002310 0.399801 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466149 Mulliken charges: 1 1 C -0.419405 2 H 0.204340 3 H 0.210220 4 C -0.207456 5 H 0.220288 6 C -0.451923 7 H 0.228720 8 H 0.215216 9 C -0.451924 10 H 0.215216 11 H 0.228720 12 C -0.207456 13 H 0.220289 14 C -0.419405 15 H 0.204341 16 H 0.210220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004845 4 C 0.012832 6 C -0.007988 9 C -0.007988 12 C 0.012833 14 C -0.004844 APT charges: 1 1 C -0.143444 2 H 0.036942 3 H 0.029278 4 C 0.024159 5 H 0.011288 6 C 0.081289 7 H -0.018768 8 H -0.020744 9 C 0.081288 10 H -0.020746 11 H -0.018766 12 C 0.024156 13 H 0.011290 14 C -0.143443 15 H 0.036942 16 H 0.029278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077224 4 C 0.035447 6 C 0.041777 9 C 0.041776 12 C 0.035446 14 C -0.077223 Electronic spatial extent (au): = 910.2752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1947 ZZ= -42.0927 XY= -0.0377 XZ= 1.6277 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8676 ZZ= -3.0304 XY= -0.0377 XZ= 1.6277 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1466 YYYY= -93.2268 ZZZZ= -87.8258 XXXY= 3.8987 XXXZ= 36.2316 YYYX= -1.7140 YYYZ= -0.1250 ZZZX= 1.0243 ZZZY= -1.3291 XXYY= -183.2058 XXZZ= -217.8938 YYZZ= -33.4080 XXYZ= 1.2381 YYXZ= 0.6186 ZZXY= -0.2031 N-N= 2.130937203416D+02 E-N=-9.643623492486D+02 KE= 2.312828100392D+02 Exact polarizability: 85.799 -10.680 54.907 11.169 -2.519 32.643 Approx polarizability: 61.365 -9.976 50.809 9.478 -3.056 29.388 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 --- -1.3407 -0.0007 -0.0006 0.0005 0.5148 0.7564 Low frequencies --- 71.3709 85.7449 116.2509 Diagonal vibrational polarizability: 1.3855094 0.6881082 4.7871304 Diagonal vibrational hyperpolarizability: -0.0019714 0.0022776 0.0011237 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 -- 71.3709 85.7449 116.2509 Red. masses -- 2.6548 2.7317 2.4547 Frc consts -- 0.0080 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3551 Depolar (P) -- 0.7430 0.7263 0.7423 Depolar (U) -- 0.8525 0.8414 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.21 0.05 0.18 -0.03 0.13 0.02 -0.10 2 1 -0.10 0.03 0.45 0.20 0.18 0.06 0.24 0.02 -0.27 3 1 -0.07 0.05 0.24 -0.01 0.33 -0.12 0.11 0.07 -0.11 4 6 0.02 0.00 -0.10 -0.06 0.00 -0.04 0.03 -0.04 0.12 5 1 0.06 0.00 -0.33 -0.20 0.01 -0.13 -0.06 -0.04 0.29 6 6 0.04 -0.03 -0.12 0.00 -0.18 0.07 0.06 -0.09 0.10 7 1 0.04 -0.05 -0.13 -0.06 -0.30 0.04 0.18 -0.25 -0.01 8 1 0.06 -0.03 -0.09 0.11 -0.18 0.16 0.07 -0.10 0.28 9 6 0.04 -0.03 -0.12 0.00 -0.18 0.07 -0.06 0.09 -0.10 10 1 0.06 -0.03 -0.09 0.11 -0.18 0.16 -0.07 0.10 -0.28 11 1 0.04 -0.05 -0.13 -0.06 -0.30 0.04 -0.18 0.25 0.01 12 6 0.02 0.00 -0.10 -0.06 0.00 -0.04 -0.03 0.04 -0.12 13 1 0.06 0.00 -0.33 -0.20 0.01 -0.13 0.06 0.04 -0.29 14 6 -0.05 0.03 0.21 0.05 0.18 -0.03 -0.13 -0.02 0.10 15 1 -0.10 0.03 0.45 0.20 0.18 0.06 -0.24 -0.02 0.27 16 1 -0.07 0.05 0.24 -0.01 0.33 -0.12 -0.11 -0.07 0.11 4 5 6 A A A Frequencies -- 248.8491 376.4735 444.6556 Red. masses -- 1.7817 2.5308 1.9625 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4339 0.0000 0.0000 Raman Activ -- 0.0000 11.2673 6.8870 Depolar (P) -- 0.7212 0.4790 0.5544 Depolar (U) -- 0.8380 0.6477 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.16 0.00 0.02 -0.07 -0.05 -0.04 2 1 0.16 0.04 -0.27 0.12 0.00 0.28 -0.37 -0.05 0.02 3 1 -0.09 0.10 0.27 0.21 0.02 -0.17 0.09 -0.29 -0.15 4 6 -0.04 -0.02 0.10 0.17 0.00 -0.04 0.03 0.15 0.02 5 1 -0.17 -0.01 0.41 0.29 0.00 -0.28 0.14 0.14 -0.10 6 6 0.03 -0.04 -0.14 0.06 0.08 0.00 0.07 0.03 0.08 7 1 0.10 0.05 -0.13 0.10 0.22 0.04 0.09 -0.18 -0.01 8 1 0.04 -0.03 -0.20 0.04 0.09 -0.17 0.23 0.04 0.24 9 6 0.03 -0.04 -0.14 -0.06 -0.08 0.00 -0.07 -0.03 -0.08 10 1 0.04 -0.03 -0.20 -0.04 -0.09 0.17 -0.23 -0.04 -0.24 11 1 0.10 0.05 -0.13 -0.10 -0.22 -0.04 -0.09 0.18 0.01 12 6 -0.04 -0.02 0.10 -0.17 0.00 0.04 -0.03 -0.15 -0.02 13 1 -0.17 -0.01 0.41 -0.29 0.00 0.28 -0.14 -0.14 0.10 14 6 0.01 0.04 0.03 -0.16 0.00 -0.02 0.07 0.05 0.04 15 1 0.16 0.04 -0.27 -0.12 0.00 -0.28 0.37 0.06 -0.02 16 1 -0.09 0.10 0.27 -0.21 -0.02 0.17 -0.09 0.29 0.15 7 8 9 A A A Frequencies -- 505.5008 682.2696 744.7843 Red. masses -- 1.9490 1.5748 1.4536 Frc consts -- 0.2934 0.4319 0.4751 IR Inten -- 2.7365 0.0000 32.9212 Raman Activ -- 0.0000 23.8519 0.0000 Depolar (P) -- 0.7494 0.5537 0.7391 Depolar (U) -- 0.8568 0.7128 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 2 1 0.32 0.03 0.18 0.05 -0.01 -0.31 0.15 -0.01 -0.27 3 1 0.01 0.26 -0.10 -0.07 -0.08 0.50 -0.14 0.04 0.48 4 6 0.00 -0.13 0.00 0.09 0.04 -0.10 0.04 -0.02 -0.12 5 1 0.02 -0.13 -0.10 0.03 0.04 0.21 -0.01 -0.01 0.18 6 6 -0.10 0.06 -0.01 0.03 -0.02 -0.06 -0.03 0.03 0.05 7 1 -0.05 0.28 0.06 -0.09 -0.18 -0.08 -0.16 -0.14 0.03 8 1 -0.29 0.06 -0.20 0.10 -0.02 0.10 -0.07 0.01 0.21 9 6 -0.10 0.06 -0.01 -0.03 0.02 0.06 -0.03 0.03 0.05 10 1 -0.29 0.06 -0.20 -0.10 0.02 -0.10 -0.07 0.01 0.21 11 1 -0.05 0.28 0.06 0.09 0.18 0.08 -0.16 -0.14 0.03 12 6 0.00 -0.13 0.00 -0.09 -0.04 0.10 0.04 -0.02 -0.12 13 1 0.02 -0.13 -0.10 -0.03 -0.04 -0.21 -0.01 -0.01 0.18 14 6 0.10 0.03 0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 15 1 0.32 0.03 0.18 -0.05 0.01 0.31 0.15 -0.01 -0.27 16 1 0.01 0.26 -0.10 0.07 0.08 -0.50 -0.14 0.04 0.48 10 11 12 A A A Frequencies -- 854.4973 975.4335 1027.8686 Red. masses -- 1.2447 2.9019 1.7802 Frc consts -- 0.5355 1.6268 1.1081 IR Inten -- 5.0350 0.3719 0.0000 Raman Activ -- 0.0000 0.0000 9.7029 Depolar (P) -- 0.4551 0.7290 0.2246 Depolar (U) -- 0.6255 0.8432 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 0.06 0.04 0.03 2 1 0.09 -0.01 0.07 0.25 -0.01 0.05 -0.34 0.03 -0.05 3 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 0.30 -0.34 -0.10 4 6 0.00 -0.01 0.04 -0.10 -0.11 -0.03 0.03 0.05 0.05 5 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 -0.18 0.06 -0.03 6 6 -0.05 0.05 -0.06 0.19 0.10 0.05 -0.06 -0.11 -0.08 7 1 0.15 -0.38 -0.28 0.25 0.06 0.02 -0.08 0.04 -0.02 8 1 -0.04 0.01 0.45 0.13 0.09 0.13 -0.22 -0.12 -0.16 9 6 -0.05 0.05 -0.06 0.19 0.10 0.05 0.06 0.11 0.08 10 1 -0.04 0.01 0.45 0.13 0.09 0.13 0.22 0.12 0.16 11 1 0.15 -0.38 -0.28 0.25 0.06 0.02 0.08 -0.04 0.02 12 6 0.00 -0.01 0.04 -0.10 -0.11 -0.03 -0.03 -0.05 -0.05 13 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 0.18 -0.06 0.03 14 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 -0.06 -0.04 -0.03 15 1 0.09 -0.01 0.07 0.25 -0.01 0.05 0.34 -0.03 0.05 16 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 -0.30 0.34 0.10 13 14 15 A A A Frequencies -- 1050.3244 1095.1209 1112.1478 Red. masses -- 2.8415 1.6671 1.2407 Frc consts -- 1.8469 1.1780 0.9041 IR Inten -- 0.0000 0.0000 153.0133 Raman Activ -- 14.3168 9.5026 0.0000 Depolar (P) -- 0.5897 0.2236 0.5388 Depolar (U) -- 0.7419 0.3655 0.7003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.02 0.02 0.03 -0.05 0.03 0.00 -0.10 2 1 -0.12 0.02 -0.03 -0.20 0.02 0.06 -0.15 0.00 0.56 3 1 -0.06 0.00 0.01 -0.04 -0.12 0.43 -0.10 0.01 0.31 4 6 -0.04 -0.04 -0.02 0.01 -0.01 -0.04 0.00 0.00 0.01 5 1 -0.21 -0.05 -0.11 -0.16 -0.01 -0.08 -0.05 0.00 0.22 6 6 0.25 -0.08 -0.09 -0.01 -0.01 0.16 0.00 0.00 0.00 7 1 0.41 0.19 -0.05 0.12 0.26 0.21 0.00 -0.01 -0.01 8 1 0.16 -0.07 -0.31 -0.21 -0.01 -0.12 0.02 0.00 0.00 9 6 -0.25 0.08 0.09 0.01 0.01 -0.16 0.00 0.00 0.00 10 1 -0.16 0.07 0.31 0.21 0.01 0.12 0.02 0.00 0.00 11 1 -0.41 -0.19 0.05 -0.12 -0.26 -0.21 0.00 -0.01 -0.01 12 6 0.04 0.04 0.02 -0.01 0.01 0.04 0.00 0.00 0.01 13 1 0.21 0.05 0.11 0.16 0.01 0.08 -0.05 0.00 0.22 14 6 0.05 -0.02 0.02 -0.02 -0.03 0.05 0.03 0.00 -0.10 15 1 0.12 -0.02 0.03 0.20 -0.02 -0.06 -0.15 0.00 0.56 16 1 0.06 0.00 -0.01 0.04 0.12 -0.43 -0.10 0.01 0.31 16 17 18 A A A Frequencies -- 1113.7111 1160.2263 1175.0472 Red. masses -- 1.2590 1.1755 1.3868 Frc consts -- 0.9201 0.9323 1.1282 IR Inten -- 0.0000 1.9308 0.0000 Raman Activ -- 4.6060 0.0000 18.2147 Depolar (P) -- 0.5578 0.4803 0.6272 Depolar (U) -- 0.7161 0.6489 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.09 0.03 0.03 -0.04 -0.02 0.00 0.05 2 1 0.12 0.01 -0.58 -0.15 0.02 -0.15 -0.05 0.00 0.08 3 1 0.07 -0.03 -0.18 0.00 -0.13 0.35 0.10 -0.01 -0.34 4 6 0.00 -0.01 -0.02 -0.03 -0.03 0.05 0.03 -0.01 -0.10 5 1 0.02 -0.01 -0.28 -0.07 -0.03 -0.48 -0.20 -0.01 0.54 6 6 0.00 0.00 0.05 0.02 0.01 0.01 0.01 0.00 0.05 7 1 0.04 0.09 0.07 0.19 0.05 -0.04 0.02 0.06 0.07 8 1 -0.07 0.00 -0.02 -0.16 -0.01 0.06 -0.02 0.01 -0.05 9 6 0.00 0.00 -0.05 0.02 0.01 0.01 -0.01 0.00 -0.05 10 1 0.07 0.00 0.02 -0.16 -0.01 0.06 0.02 -0.01 0.05 11 1 -0.04 -0.09 -0.07 0.19 0.05 -0.04 -0.02 -0.06 -0.07 12 6 0.00 0.01 0.02 -0.03 -0.03 0.05 -0.03 0.01 0.10 13 1 -0.02 0.01 0.28 -0.07 -0.03 -0.48 0.20 0.01 -0.54 14 6 0.03 -0.01 -0.09 0.03 0.03 -0.04 0.02 0.00 -0.05 15 1 -0.12 -0.01 0.58 -0.15 0.02 -0.15 0.05 0.00 -0.08 16 1 -0.07 0.03 0.18 0.00 -0.13 0.35 -0.10 0.01 0.34 19 20 21 A A A Frequencies -- 1177.2558 1305.5440 1377.4310 Red. masses -- 1.2544 1.9288 1.3245 Frc consts -- 1.0243 1.9370 1.4807 IR Inten -- 9.6484 0.0000 1.7975 Raman Activ -- 0.0000 4.8404 0.0000 Depolar (P) -- 0.5885 0.7367 0.6684 Depolar (U) -- 0.7410 0.8484 0.8013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.03 -0.06 -0.05 -0.02 -0.04 -0.02 -0.01 2 1 0.28 -0.03 -0.01 0.27 -0.04 0.07 0.10 -0.01 0.01 3 1 -0.20 0.20 0.15 -0.21 0.26 -0.05 -0.13 0.15 -0.02 4 6 0.01 0.05 0.06 0.06 0.11 0.02 0.05 0.06 -0.02 5 1 0.38 0.04 -0.25 0.30 0.11 0.08 0.08 0.06 0.08 6 6 -0.03 -0.02 -0.01 -0.01 -0.14 0.02 -0.02 -0.06 0.03 7 1 -0.16 -0.02 0.03 -0.02 0.16 0.13 0.48 0.12 -0.08 8 1 0.24 0.01 -0.09 -0.16 -0.13 -0.27 -0.40 -0.09 -0.02 9 6 -0.03 -0.02 -0.01 0.01 0.14 -0.02 -0.02 -0.06 0.03 10 1 0.24 0.01 -0.09 0.16 0.13 0.27 -0.40 -0.09 -0.02 11 1 -0.16 -0.02 0.03 0.02 -0.16 -0.13 0.48 0.12 -0.08 12 6 0.01 0.05 0.06 -0.06 -0.11 -0.02 0.05 0.06 -0.02 13 1 0.38 0.04 -0.25 -0.30 -0.11 -0.08 0.08 0.06 0.08 14 6 -0.02 -0.05 -0.03 0.06 0.05 0.02 -0.04 -0.02 -0.01 15 1 0.28 -0.03 -0.01 -0.27 0.04 -0.07 0.10 -0.01 0.01 16 1 -0.20 0.20 0.15 0.21 -0.26 0.05 -0.13 0.15 -0.02 22 23 24 A A A Frequencies -- 1429.7412 1443.4674 1469.6000 Red. masses -- 1.2820 1.1096 1.2537 Frc consts -- 1.5441 1.3621 1.5952 IR Inten -- 0.3815 0.0000 1.1953 Raman Activ -- 0.0000 75.1662 0.0000 Depolar (P) -- 0.6665 0.5869 0.7390 Depolar (U) -- 0.7999 0.7397 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.03 0.03 -0.01 0.03 -0.08 0.01 2 1 -0.07 0.02 -0.05 -0.14 0.04 -0.04 0.30 -0.08 0.08 3 1 0.05 -0.08 0.05 -0.05 0.06 -0.01 0.01 -0.03 0.01 4 6 -0.02 -0.04 -0.04 0.02 -0.01 -0.01 0.00 0.06 -0.01 5 1 0.14 -0.04 0.07 0.26 -0.02 0.10 -0.56 0.08 -0.15 6 6 -0.08 0.01 0.05 -0.02 0.02 -0.03 -0.02 0.01 0.01 7 1 0.42 0.03 -0.12 0.43 -0.01 -0.20 0.09 0.02 -0.03 8 1 0.47 0.07 -0.14 -0.37 -0.02 0.17 0.17 0.04 -0.02 9 6 -0.08 0.01 0.05 0.02 -0.02 0.03 -0.02 0.01 0.01 10 1 0.47 0.07 -0.14 0.37 0.02 -0.17 0.17 0.04 -0.02 11 1 0.42 0.03 -0.12 -0.43 0.01 0.20 0.09 0.02 -0.03 12 6 -0.02 -0.04 -0.04 -0.02 0.01 0.01 0.00 0.06 -0.01 13 1 0.14 -0.04 0.07 -0.26 0.02 -0.10 -0.56 0.08 -0.15 14 6 0.01 0.03 0.01 0.03 -0.03 0.01 0.03 -0.08 0.01 15 1 -0.07 0.02 -0.05 0.14 -0.04 0.04 0.30 -0.08 0.08 16 1 0.05 -0.08 0.05 0.05 -0.06 0.01 0.01 -0.03 0.01 25 26 27 A A A Frequencies -- 1471.1889 1497.6473 1613.8014 Red. masses -- 1.2665 1.3061 1.1759 Frc consts -- 1.6150 1.7261 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3366 9.9208 42.4688 Depolar (P) -- 0.2650 0.5647 0.4637 Depolar (U) -- 0.4190 0.7218 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 2 1 -0.26 0.07 -0.07 0.05 0.00 -0.02 0.40 0.01 0.12 3 1 0.03 -0.03 0.01 0.03 -0.06 0.03 0.22 -0.42 0.07 4 6 -0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 0.02 -0.02 5 1 0.52 -0.08 0.14 0.04 0.00 0.00 0.18 0.02 0.06 6 6 0.02 -0.03 0.02 -0.11 -0.03 0.02 0.02 -0.01 -0.01 7 1 -0.24 0.01 0.12 0.41 -0.01 -0.16 0.05 0.14 0.04 8 1 0.18 -0.01 -0.11 0.48 0.04 -0.23 -0.06 -0.02 0.14 9 6 -0.02 0.03 -0.02 0.11 0.03 -0.02 -0.02 0.01 0.01 10 1 -0.18 0.01 0.11 -0.48 -0.04 0.23 0.06 0.02 -0.14 11 1 0.24 -0.01 -0.12 -0.41 0.00 0.16 -0.05 -0.14 -0.04 12 6 0.02 0.07 0.00 0.01 0.00 0.02 0.08 -0.02 0.02 13 1 -0.52 0.08 -0.14 -0.04 0.00 0.00 -0.18 -0.02 -0.06 14 6 0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 15 1 0.26 -0.07 0.07 -0.05 0.00 0.02 -0.40 -0.01 -0.12 16 1 -0.03 0.03 -0.01 -0.03 0.06 -0.03 -0.22 0.42 -0.07 28 29 30 A A A Frequencies -- 1617.2391 1647.0852 1656.2189 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8195 1.7405 1.7759 IR Inten -- 2.6995 0.0000 12.6738 Raman Activ -- 0.0000 22.3477 0.0000 Depolar (P) -- 0.5926 0.7448 0.7495 Depolar (U) -- 0.7442 0.8537 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.41 -0.02 -0.12 -0.10 -0.01 -0.02 -0.07 0.00 -0.01 3 1 -0.22 0.43 -0.06 -0.05 0.10 -0.02 -0.03 0.07 -0.01 4 6 0.08 -0.02 0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.02 -0.06 -0.04 0.00 0.00 -0.02 0.00 0.01 6 6 -0.02 0.01 0.01 -0.03 -0.03 -0.04 -0.02 -0.04 -0.05 7 1 -0.03 -0.10 -0.04 0.02 0.46 0.15 0.01 0.47 0.15 8 1 0.08 0.02 -0.09 0.21 -0.03 0.44 0.17 -0.04 0.46 9 6 -0.02 0.01 0.01 0.03 0.03 0.04 -0.02 -0.04 -0.05 10 1 0.08 0.02 -0.09 -0.21 0.03 -0.44 0.17 -0.04 0.46 11 1 -0.03 -0.10 -0.04 -0.02 -0.46 -0.15 0.01 0.47 0.15 12 6 0.08 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.02 -0.06 0.04 0.00 0.00 -0.02 0.00 0.01 14 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.41 -0.02 -0.12 0.10 0.01 0.02 -0.07 0.00 -0.01 16 1 -0.22 0.43 -0.06 0.05 -0.10 0.02 -0.03 0.07 -0.01 31 32 33 A A A Frequencies -- 1855.5877 1858.1014 3198.8242 Red. masses -- 4.0004 4.0478 1.0574 Frc consts -- 8.1155 8.2339 6.3746 IR Inten -- 0.0000 16.8632 0.0000 Raman Activ -- 55.9320 0.0000 141.8597 Depolar (P) -- 0.1643 0.1622 0.1441 Depolar (U) -- 0.2823 0.2791 0.2519 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.12 0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 2 1 -0.32 -0.17 -0.09 0.32 0.17 0.09 0.00 -0.01 0.00 3 1 0.02 0.34 0.01 -0.02 -0.34 -0.01 0.00 0.00 0.00 4 6 -0.24 0.10 -0.07 0.24 -0.10 0.07 0.00 0.00 0.00 5 1 0.24 0.13 0.07 -0.25 -0.13 -0.07 0.00 0.01 0.00 6 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.01 -0.02 -0.04 7 1 0.11 0.04 -0.01 -0.08 -0.04 -0.01 0.18 -0.20 0.50 8 1 -0.10 -0.01 -0.02 0.12 0.02 0.00 -0.04 0.42 0.01 9 6 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.02 0.04 10 1 0.10 0.01 0.02 0.12 0.02 0.00 0.04 -0.42 -0.01 11 1 -0.11 -0.04 0.01 -0.08 -0.04 -0.01 -0.18 0.20 -0.50 12 6 0.24 -0.10 0.07 0.24 -0.10 0.07 0.00 0.00 0.00 13 1 -0.24 -0.13 -0.07 -0.25 -0.13 -0.07 0.00 -0.01 0.00 14 6 -0.21 0.12 -0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 15 1 0.32 0.17 0.09 0.32 0.17 0.09 0.00 0.01 0.00 16 1 -0.02 -0.34 -0.01 -0.02 -0.33 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3206.1258 3228.9980 3253.2158 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4075 6.7735 6.8889 IR Inten -- 48.1993 0.0000 24.0730 Raman Activ -- 0.0000 111.2435 0.0000 Depolar (P) -- 0.1158 0.7445 0.2953 Depolar (U) -- 0.2075 0.8536 0.4559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 6 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.03 0.02 -0.06 0.03 7 1 0.17 -0.19 0.47 0.13 -0.13 0.37 -0.14 0.15 -0.40 8 1 -0.05 0.46 0.02 0.05 -0.56 -0.04 -0.05 0.52 0.04 9 6 -0.01 -0.02 -0.04 0.01 -0.06 0.03 0.02 -0.06 0.03 10 1 -0.05 0.46 0.02 -0.05 0.56 0.04 -0.05 0.52 0.04 11 1 0.17 -0.19 0.47 -0.13 0.13 -0.37 -0.14 0.15 -0.40 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 37 38 39 A A A Frequencies -- 3302.9192 3304.1671 3315.8533 Red. masses -- 1.0706 1.0694 1.0847 Frc consts -- 6.8812 6.8791 7.0266 IR Inten -- 0.0000 41.4705 12.1921 Raman Activ -- 48.8946 0.0000 0.0010 Depolar (P) -- 0.6407 0.3831 0.1445 Depolar (U) -- 0.7810 0.5539 0.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.03 0.01 2 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 3 1 -0.29 -0.16 -0.08 -0.31 -0.17 -0.09 -0.23 -0.13 -0.06 4 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 5 1 0.01 0.54 0.00 0.01 0.50 0.00 -0.01 -0.45 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.01 -0.03 -0.02 0.02 -0.06 0.02 -0.01 0.04 8 1 0.00 0.05 0.00 -0.01 0.11 0.01 0.01 -0.05 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.05 0.00 -0.01 0.11 0.01 0.01 -0.05 0.00 11 1 0.01 -0.01 0.03 -0.02 0.02 -0.06 0.02 -0.01 0.04 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 13 1 -0.01 -0.54 0.00 0.01 0.50 0.00 -0.01 -0.45 0.00 14 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.03 -0.03 0.01 15 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 16 1 0.29 0.17 0.08 -0.31 -0.17 -0.09 -0.23 -0.13 -0.06 40 41 42 A A A Frequencies -- 3315.8615 3385.4172 3385.4676 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0183 7.5218 7.5220 IR Inten -- 0.0000 0.0343 45.2565 Raman Activ -- 253.4941 153.5630 0.1163 Depolar (P) -- 0.1523 0.5932 0.5935 Depolar (U) -- 0.2643 0.7446 0.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.04 -0.06 -0.01 0.04 0.05 0.01 2 1 0.00 0.48 0.00 -0.02 0.44 -0.01 0.01 -0.42 0.00 3 1 -0.24 -0.14 -0.07 0.48 0.25 0.14 -0.46 -0.24 -0.13 4 6 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.01 -0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.43 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 14 6 -0.03 0.03 -0.01 0.04 0.05 0.01 0.04 0.06 0.01 15 1 0.00 -0.48 0.00 0.01 -0.41 0.00 0.02 -0.44 0.01 16 1 0.24 0.14 0.07 -0.46 -0.24 -0.13 -0.48 -0.25 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 113.472641323.274821340.19543 X 0.99998 -0.00413 0.00570 Y 0.00386 0.99889 0.04705 Z -0.00589 -0.04702 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76330 0.06545 0.06463 Rotational constants (GHZ): 15.90464 1.36384 1.34663 Zero-point vibrational energy 401688.3 (Joules/Mol) 96.00580 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.69 123.37 167.26 358.04 541.66 (Kelvin) 639.76 727.30 981.63 1071.58 1229.43 1403.43 1478.87 1511.18 1575.63 1600.13 1602.38 1669.30 1690.63 1693.81 1878.38 1981.81 2057.08 2076.83 2114.42 2116.71 2154.78 2321.90 2326.84 2369.79 2382.93 2669.77 2673.39 4602.39 4612.89 4645.80 4680.65 4752.16 4753.95 4770.77 4770.78 4870.85 4870.93 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121622 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532567 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.695 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.604 17.424 16.765 Vibration 1 0.598 1.968 4.115 Vibration 2 0.601 1.959 3.755 Vibration 3 0.608 1.936 3.162 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.114289D-55 -55.941994 -128.811202 Total V=0 0.269565D+15 14.430663 33.227830 Vib (Bot) 0.243505D-68 -68.613493 -157.988405 Vib (Bot) 1 0.288919D+01 0.460776 1.060976 Vib (Bot) 2 0.239961D+01 0.380140 0.875304 Vib (Bot) 3 0.175940D+01 0.245365 0.564975 Vib (Bot) 4 0.784724D+00 -0.105283 -0.242423 Vib (Bot) 5 0.481442D+00 -0.317456 -0.730970 Vib (Bot) 6 0.387331D+00 -0.411918 -0.948476 Vib (Bot) 7 0.323539D+00 -0.490074 -1.128437 Vib (V=0) 0.574335D+02 1.759165 4.050627 Vib (V=0) 1 0.343214D+01 0.535564 1.233183 Vib (V=0) 2 0.295114D+01 0.469990 1.082193 Vib (V=0) 3 0.232907D+01 0.367183 0.845469 Vib (V=0) 4 0.143048D+01 0.155482 0.358010 Vib (V=0) 5 0.119411D+01 0.077044 0.177400 Vib (V=0) 6 0.113248D+01 0.054029 0.124406 Vib (V=0) 7 0.109555D+01 0.039631 0.091255 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160584D+06 5.205701 11.986570 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000534 -0.000001739 -0.000000382 2 1 -0.000000043 -0.000000070 0.000000196 3 1 0.000000045 -0.000000035 -0.000000484 4 6 0.000003665 0.000003257 -0.000000135 5 1 0.000000038 0.000000679 -0.000000158 6 6 -0.000000888 -0.000002226 0.000000434 7 1 0.000000693 0.000000622 0.000000303 8 1 0.000000411 0.000000009 -0.000000111 9 6 0.000000588 -0.000001775 -0.000001285 10 1 -0.000000474 0.000000046 -0.000000078 11 1 -0.000000984 0.000000132 0.000000413 12 6 -0.000003271 0.000000518 0.000000172 13 1 -0.000000531 -0.000000151 0.000000287 14 6 0.000001043 0.000000176 0.000000661 15 1 0.000000067 0.000000212 -0.000000237 16 1 0.000000176 0.000000345 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003665 RMS 0.000001073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004261 RMS 0.000001054 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03691 0.03715 0.04582 0.05120 0.05214 Eigenvalues --- 0.05224 0.05267 0.05357 0.08891 0.09236 Eigenvalues --- 0.12186 0.12766 0.12842 0.13669 0.14035 Eigenvalues --- 0.15069 0.15758 0.16512 0.18823 0.20196 Eigenvalues --- 0.20306 0.24612 0.28988 0.32235 0.33771 Eigenvalues --- 0.36414 0.36688 0.37399 0.37620 0.38871 Eigenvalues --- 0.38891 0.39513 0.39524 0.39953 0.39962 Eigenvalues --- 0.74218 0.74256 Angle between quadratic step and forces= 76.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85139 0.00000 0.00000 -0.00001 -0.00001 2.85138 R6 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R7 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93456 0.00000 0.00000 0.00000 0.00000 2.93457 R9 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R10 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R11 2.85139 0.00000 0.00000 -0.00001 -0.00001 2.85138 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A2 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A3 2.12698 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A5 2.17835 0.00000 0.00000 0.00000 0.00000 2.17834 A6 2.01594 0.00000 0.00000 0.00000 0.00000 2.01594 A7 1.91944 0.00000 0.00000 0.00001 0.00001 1.91944 A8 1.91933 0.00000 0.00000 0.00001 0.00001 1.91934 A9 1.94340 0.00000 0.00000 -0.00002 -0.00002 1.94337 A10 1.87998 0.00000 0.00000 0.00000 0.00000 1.87999 A11 1.89092 0.00000 0.00000 0.00000 0.00000 1.89091 A12 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A13 1.90946 0.00000 0.00000 -0.00001 -0.00001 1.90946 A14 1.89091 0.00000 0.00000 0.00000 0.00000 1.89091 A15 1.94339 0.00000 0.00000 -0.00001 -0.00001 1.94337 A16 1.87999 0.00000 0.00000 0.00000 0.00000 1.87999 A17 1.91934 0.00000 0.00000 0.00000 0.00000 1.91934 A18 1.91942 0.00000 0.00000 0.00002 0.00002 1.91944 A19 2.01594 0.00000 0.00000 0.00000 0.00000 2.01594 A20 2.17834 0.00000 0.00000 0.00001 0.00001 2.17834 A21 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12698 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 D1 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D2 0.01906 0.00000 0.00000 0.00003 0.00003 0.01909 D3 -0.00313 0.00000 0.00000 0.00000 0.00000 -0.00313 D4 -3.12593 0.00000 0.00000 0.00003 0.00003 -3.12590 D5 -2.18568 0.00000 0.00000 -0.00009 -0.00009 -2.18577 D6 -0.11815 0.00000 0.00000 -0.00008 -0.00008 -0.11823 D7 2.00131 0.00000 0.00000 -0.00008 -0.00008 2.00123 D8 0.97400 0.00000 0.00000 -0.00007 -0.00007 0.97393 D9 3.04153 0.00000 0.00000 -0.00005 -0.00005 3.04148 D10 -1.12220 0.00000 0.00000 -0.00005 -0.00005 -1.12225 D11 1.01647 0.00000 0.00000 -0.00008 -0.00008 1.01639 D12 -1.02856 0.00000 0.00000 -0.00007 -0.00007 -1.02863 D13 -3.14150 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D14 -1.09649 0.00000 0.00000 -0.00007 -0.00007 -1.09657 D15 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D16 1.02872 0.00000 0.00000 -0.00008 -0.00008 1.02863 D17 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D18 1.09664 0.00000 0.00000 -0.00007 -0.00007 1.09657 D19 -1.01630 0.00000 0.00000 -0.00009 -0.00009 -1.01639 D20 1.12221 0.00000 0.00000 0.00005 0.00005 1.12225 D21 -2.00131 0.00000 0.00000 0.00008 0.00008 -2.00123 D22 -3.04151 0.00000 0.00000 0.00003 0.00003 -3.04148 D23 0.11816 0.00000 0.00000 0.00007 0.00007 0.11823 D24 -0.97398 0.00000 0.00000 0.00005 0.00005 -0.97393 D25 2.18570 0.00000 0.00000 0.00008 0.00008 2.18577 D26 -0.01906 0.00000 0.00000 -0.00003 -0.00003 -0.01909 D27 3.12594 0.00000 0.00000 -0.00003 -0.00003 3.12590 D28 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D29 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-3.557902D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.309 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8235 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8672 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6771 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.81 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5049 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9756 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9696 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3484 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7151 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3415 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4039 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4043 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3414 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3479 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7155 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9702 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9749 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5051 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8097 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6773 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8235 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8672 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3091 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9843 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1792 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1028 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2302 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7695 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6664 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.806 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2666 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2974 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2396 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.932 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9949 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8245 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.9961 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9411 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9955 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8329 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2299 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2977 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6664 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2658 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7701 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8048 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2311 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0919 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1029 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9843 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RHF|3-21G|C6H10|JB713|15-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-2.5027699522,2.9274876821,0.5917346639|H,-2.0 300630979,1.9625690653,0.5727232688|H,-3.5760465166,2.9318080219,0.577 74807|C,-1.8039016102,4.0419696285,0.6336521901|H,-2.3135015139,4.9905 285147,0.6518780956|C,-0.2967311979,4.1139847916,0.6361775658|H,0.0456 899273,4.6877494544,1.4917308142|H,0.1216802885,3.1165828728,0.7187969 152|C,0.2389501521,4.7929652011,-0.6536070771|H,-0.1793945615,5.790397 2339,-0.7361915241|H,-0.1035308671,4.2192382715,-1.5091635146|C,1.7461 256757,4.8648613166,-0.6511255852|H,2.2556529256,3.9162637623,-0.66940 15828|C,2.4450765802,5.9792917073,-0.6091936054|H,1.9724400298,6.94424 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 13:11:58 2015.