Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2628. 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-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-2 cyclohexene.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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; 1/18=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; ----------------- 3-1-2 cyclohexene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21739 -0.28332 -0.7201 C -1.74517 -0.19641 0.53158 H -1.22094 -1.22599 -1.22632 H -2.31913 -1.01332 0.91646 C -1.51742 1.04828 1.41364 H -2.36697 1.20905 2.04397 H -0.64972 0.87401 2.01498 C -1.27166 2.30079 0.55359 H -1.01165 3.11447 1.19797 H -2.14505 2.56014 -0.00752 C -0.12481 1.99104 -0.41306 H 0.70963 1.61304 0.13987 H 0.17186 2.8735 -0.94047 C -0.6307 0.95342 -1.43103 H 0.17483 0.65855 -2.07062 H -1.40872 1.40093 -2.01354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3612 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,14) 1.5424 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.5424 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.5391 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.5315 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.5391 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.3407 estimate D2E/DX2 ! ! A2 A(2,1,14) 121.3404 estimate D2E/DX2 ! ! A3 A(3,1,14) 119.3141 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.3407 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.3404 estimate D2E/DX2 ! ! A6 A(4,2,5) 119.3141 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.9311 estimate D2E/DX2 ! ! A8 A(2,5,7) 108.0407 estimate D2E/DX2 ! ! A9 A(2,5,8) 111.1446 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.7095 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.493 estimate D2E/DX2 ! ! A12 A(7,5,8) 108.4878 estimate D2E/DX2 ! ! A13 A(5,8,9) 108.7311 estimate D2E/DX2 ! ! A14 A(5,8,10) 111.0969 estimate D2E/DX2 ! ! A15 A(5,8,11) 107.919 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.2587 estimate D2E/DX2 ! ! A17 A(9,8,11) 110.6053 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.224 estimate D2E/DX2 ! ! A19 A(8,11,12) 109.224 estimate D2E/DX2 ! ! A20 A(8,11,13) 110.6053 estimate D2E/DX2 ! ! A21 A(8,11,14) 107.919 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.2587 estimate D2E/DX2 ! ! A23 A(12,11,14) 111.0969 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7311 estimate D2E/DX2 ! ! A25 A(1,14,11) 111.1446 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.9311 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.0407 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.493 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.4878 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.7095 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -11.6181 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 167.58 estimate D2E/DX2 ! ! D3 D(14,1,2,4) 167.58 estimate D2E/DX2 ! ! D4 D(14,1,2,5) -13.2219 estimate D2E/DX2 ! ! D5 D(2,1,14,11) 26.7371 estimate D2E/DX2 ! ! D6 D(2,1,14,15) 148.1243 estimate D2E/DX2 ! ! D7 D(2,1,14,16) -92.1801 estimate D2E/DX2 ! ! D8 D(3,1,14,11) -154.0646 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -32.6774 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 87.0182 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 148.1243 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -92.1801 estimate D2E/DX2 ! ! D13 D(1,2,5,8) 26.7371 estimate D2E/DX2 ! ! D14 D(4,2,5,6) -32.6774 estimate D2E/DX2 ! ! D15 D(4,2,5,7) 87.0182 estimate D2E/DX2 ! ! D16 D(4,2,5,8) -154.0646 estimate D2E/DX2 ! ! D17 D(2,5,8,9) -173.7788 estimate D2E/DX2 ! ! D18 D(2,5,8,10) 65.948 estimate D2E/DX2 ! ! D19 D(2,5,8,11) -53.7655 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 64.5779 estimate D2E/DX2 ! ! D21 D(6,5,8,10) -55.6952 estimate D2E/DX2 ! ! D22 D(6,5,8,11) -175.4087 estimate D2E/DX2 ! ! D23 D(7,5,8,9) -55.1303 estimate D2E/DX2 ! ! D24 D(7,5,8,10) -175.4035 estimate D2E/DX2 ! ! D25 D(7,5,8,11) 64.8831 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -52.0084 estimate D2E/DX2 ! ! D27 D(5,8,11,13) -172.2929 estimate D2E/DX2 ! ! D28 D(5,8,11,14) 68.8817 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 66.8169 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -53.4676 estimate D2E/DX2 ! ! D31 D(9,8,11,14) -172.2929 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -172.8986 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 66.8169 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -52.0084 estimate D2E/DX2 ! ! D35 D(8,11,14,1) -53.7655 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -175.4087 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 64.8831 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 65.948 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -55.6952 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -175.4035 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -173.7788 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 64.5779 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -55.1303 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217386 -0.283319 -0.720104 2 6 0 -1.745168 -0.196412 0.531583 3 1 0 -1.220940 -1.225992 -1.226319 4 1 0 -2.319128 -1.013323 0.916456 5 6 0 -1.517422 1.048280 1.413635 6 1 0 -2.366970 1.209047 2.043971 7 1 0 -0.649720 0.874009 2.014985 8 6 0 -1.271664 2.300790 0.553589 9 1 0 -1.011651 3.114468 1.197965 10 1 0 -2.145046 2.560141 -0.007519 11 6 0 -0.124813 1.991042 -0.413058 12 1 0 0.709627 1.613043 0.139868 13 1 0 0.171862 2.873495 -0.940467 14 6 0 -0.630700 0.953420 -1.431034 15 1 0 0.174832 0.658546 -2.070618 16 1 0 -1.408722 1.400932 -2.013541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361186 0.000000 3 H 1.070000 2.103585 0.000000 4 H 2.103585 1.070000 2.417175 0.000000 5 C 2.532986 1.542447 3.497081 2.267185 0.000000 6 H 3.344967 2.156216 4.235280 2.492489 1.070000 7 H 3.023634 2.132203 3.904145 2.748765 1.070000 8 C 2.881468 2.541793 3.950802 3.494595 1.539109 9 H 3.907208 3.456016 4.975998 4.339056 2.138095 10 H 3.074669 2.837097 4.083411 3.695088 2.167789 11 C 2.541793 2.881468 3.494595 3.950802 2.482935 12 H 2.837097 3.074669 3.695088 4.083411 2.627012 13 H 3.456016 3.907208 4.339056 4.975998 3.424455 14 C 1.542447 2.532986 2.267185 3.497081 2.981177 15 H 2.156216 3.344967 2.492489 4.235280 3.893024 16 H 2.132203 3.023634 2.748765 3.904145 3.446986 6 7 8 9 10 6 H 0.000000 7 H 1.749868 0.000000 8 C 2.147752 2.134994 0.000000 9 H 2.486614 2.412089 1.070000 0.000000 10 H 2.466438 3.028128 1.070000 1.745008 0.000000 11 C 3.416984 2.723726 1.531541 2.154986 2.137680 12 H 3.640642 2.431062 2.137680 2.517269 3.011291 13 H 4.257103 3.661644 2.154986 2.455944 2.517269 14 C 3.893024 3.446986 2.482935 3.424455 2.627012 15 H 4.867612 4.173543 3.416984 4.257103 3.640642 16 H 4.173543 4.133128 2.723726 3.661644 2.431062 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.745008 0.000000 14 C 1.539109 2.167789 2.138095 0.000000 15 H 2.147752 2.466438 2.486614 1.070000 0.000000 16 H 2.134994 3.028128 2.412089 1.070000 1.749868 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064888 -0.677492 1.329454 2 6 0 0.064888 0.677492 1.329454 3 1 0 -0.020900 -1.208407 2.257407 4 1 0 0.020900 1.208407 2.257407 5 6 0 0.292353 1.461637 0.020821 6 1 0 -0.160478 2.428509 0.091546 7 1 0 1.347364 1.566939 -0.123278 8 6 0 -0.292353 0.707767 -1.186926 9 1 0 -0.019701 1.227814 -2.081416 10 1 0 -1.358872 0.648410 -1.124355 11 6 0 0.292353 -0.707767 -1.186926 12 1 0 1.358872 -0.648410 -1.124355 13 1 0 0.019701 -1.227814 -2.081416 14 6 0 -0.292353 -1.461637 0.020821 15 1 0 0.160478 -2.428509 0.091546 16 1 0 -1.347364 -1.566939 -0.123278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6497441 4.6104505 2.5717231 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9556417139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.718541315 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16688 -11.16664 -11.15924 -11.15916 -11.15276 Alpha occ. eigenvalues -- -11.15265 -1.11650 -1.00262 -0.99908 -0.84672 Alpha occ. eigenvalues -- -0.81555 -0.71379 -0.66861 -0.61383 -0.59124 Alpha occ. eigenvalues -- -0.56256 -0.54286 -0.52948 -0.51299 -0.47417 Alpha occ. eigenvalues -- -0.43889 -0.43182 -0.33038 Alpha virt. eigenvalues -- 0.18112 0.27322 0.30803 0.32154 0.32845 Alpha virt. eigenvalues -- 0.34822 0.35371 0.36957 0.37007 0.38148 Alpha virt. eigenvalues -- 0.38805 0.42250 0.43045 0.46084 0.47047 Alpha virt. eigenvalues -- 0.54469 0.63612 0.90058 0.90362 0.96995 Alpha virt. eigenvalues -- 0.98389 1.00562 1.02744 1.04349 1.05499 Alpha virt. eigenvalues -- 1.07745 1.09895 1.09977 1.13849 1.17720 Alpha virt. eigenvalues -- 1.23678 1.24678 1.33160 1.34136 1.36968 Alpha virt. eigenvalues -- 1.37132 1.39710 1.41607 1.44454 1.45704 Alpha virt. eigenvalues -- 1.46134 1.47738 1.60510 1.60910 1.72620 Alpha virt. eigenvalues -- 1.74702 2.01597 2.09261 2.44659 2.51952 Alpha virt. eigenvalues -- 2.64101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302794 0.528200 0.402606 -0.042724 -0.076944 0.002883 2 C 0.528200 5.302794 -0.042724 0.402606 0.269290 -0.043232 3 H 0.402606 -0.042724 0.450639 -0.001443 0.002172 -0.000046 4 H -0.042724 0.402606 -0.001443 0.450639 -0.030830 -0.001279 5 C -0.076944 0.269290 0.002172 -0.030830 5.444098 0.390089 6 H 0.002883 -0.043232 -0.000046 -0.001279 0.390089 0.500317 7 H -0.001455 -0.050362 -0.000059 0.000246 0.386024 -0.024128 8 C 0.004001 -0.079183 0.000025 0.001752 0.256515 -0.039494 9 H -0.000490 0.004145 0.000002 -0.000023 -0.045210 -0.002019 10 H 0.001267 -0.000270 -0.000029 -0.000050 -0.043196 -0.001645 11 C -0.079183 0.004001 0.001752 0.000025 -0.104165 0.004123 12 H -0.000270 0.001267 -0.000050 -0.000029 -0.003208 0.000049 13 H 0.004145 -0.000490 -0.000023 0.000002 0.004149 -0.000042 14 C 0.269290 -0.076944 -0.030830 0.002172 0.001101 -0.000224 15 H -0.043232 0.002883 -0.001279 -0.000046 -0.000224 0.000000 16 H -0.050362 -0.001455 0.000246 -0.000059 0.000659 0.000022 7 8 9 10 11 12 1 C -0.001455 0.004001 -0.000490 0.001267 -0.079183 -0.000270 2 C -0.050362 -0.079183 0.004145 -0.000270 0.004001 0.001267 3 H -0.000059 0.000025 0.000002 -0.000029 0.001752 -0.000050 4 H 0.000246 0.001752 -0.000023 -0.000050 0.000025 -0.000029 5 C 0.386024 0.256515 -0.045210 -0.043196 -0.104165 -0.003208 6 H -0.024128 -0.039494 -0.002019 -0.001645 0.004123 0.000049 7 H 0.504884 -0.045583 -0.001310 0.003154 -0.002172 0.002318 8 C -0.045583 5.472730 0.396267 0.389470 0.251075 -0.047879 9 H -0.001310 0.396267 0.502656 -0.023288 -0.041940 -0.000965 10 H 0.003154 0.389470 -0.023288 0.506831 -0.047879 0.003380 11 C -0.002172 0.251075 -0.041940 -0.047879 5.472730 0.389470 12 H 0.002318 -0.047879 -0.000965 0.003380 0.389470 0.506831 13 H -0.000115 -0.041940 -0.002549 -0.000965 0.396267 -0.023288 14 C 0.000659 -0.104165 0.004149 -0.003208 0.256515 -0.043196 15 H 0.000022 0.004123 -0.000042 0.000049 -0.039494 -0.001645 16 H -0.000049 -0.002172 -0.000115 0.002318 -0.045583 0.003154 13 14 15 16 1 C 0.004145 0.269290 -0.043232 -0.050362 2 C -0.000490 -0.076944 0.002883 -0.001455 3 H -0.000023 -0.030830 -0.001279 0.000246 4 H 0.000002 0.002172 -0.000046 -0.000059 5 C 0.004149 0.001101 -0.000224 0.000659 6 H -0.000042 -0.000224 0.000000 0.000022 7 H -0.000115 0.000659 0.000022 -0.000049 8 C -0.041940 -0.104165 0.004123 -0.002172 9 H -0.002549 0.004149 -0.000042 -0.000115 10 H -0.000965 -0.003208 0.000049 0.002318 11 C 0.396267 0.256515 -0.039494 -0.045583 12 H -0.023288 -0.043196 -0.001645 0.003154 13 H 0.502656 -0.045210 -0.002019 -0.001310 14 C -0.045210 5.444098 0.390089 0.386024 15 H -0.002019 0.390089 0.500317 -0.024128 16 H -0.001310 0.386024 -0.024128 0.504884 Mulliken charges: 1 1 C -0.220525 2 C -0.220525 3 H 0.219043 4 H 0.219043 5 C -0.450320 6 H 0.214627 7 H 0.227926 8 C -0.415541 9 H 0.210732 10 H 0.214058 11 C -0.415541 12 H 0.214058 13 H 0.210732 14 C -0.450320 15 H 0.214627 16 H 0.227926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001482 2 C -0.001482 5 C -0.007767 8 C 0.009249 11 C 0.009249 14 C -0.007767 Electronic spatial extent (au): = 549.1998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2638 Tot= 0.2638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0504 YY= -37.6294 ZZ= -38.1864 XY= 0.2996 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4283 YY= 0.9927 ZZ= 0.4357 XY= 0.2996 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.9996 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4313 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6185 XYZ= -0.6358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.6518 YYYY= -331.8854 ZZZZ= -317.0868 XXXY= -10.2724 XXXZ= 0.0000 YYYX= -15.8485 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.8551 XXZZ= -75.1900 YYZZ= -105.8296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3154 N-N= 2.369556417139D+02 E-N=-1.012454522495D+03 KE= 2.314029702825D+02 Symmetry A KE= 1.172052859372D+02 Symmetry B KE= 1.141976843453D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016860923 0.017039607 0.045663046 2 6 0.025507942 0.009306334 -0.043846206 3 1 -0.007170350 0.000617482 -0.007368190 4 1 0.005846258 -0.004651757 0.007089982 5 6 -0.017404449 -0.007126746 -0.023446214 6 1 -0.006593959 -0.000249939 0.009217871 7 1 0.006522827 -0.002333611 0.009777518 8 6 0.011828151 -0.010949154 0.005791777 9 1 0.001246413 0.010097290 0.005366757 10 1 -0.009810542 0.002542305 -0.002739884 11 6 -0.015762404 -0.001037821 -0.006618410 12 1 0.009299223 -0.004100205 0.002632450 13 1 0.005171287 0.009456308 -0.004018323 14 6 0.008874669 -0.018861987 0.021654007 15 1 0.005544564 -0.002947381 -0.009438361 16 1 -0.006238707 0.003199277 -0.009717821 ------------------------------------------------------------------- Cartesian Forces: Max 0.045663046 RMS 0.013658384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044276775 RMS 0.006535115 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00628 0.00923 0.00942 0.01371 Eigenvalues --- 0.02930 0.03277 0.04274 0.04642 0.04964 Eigenvalues --- 0.05316 0.05848 0.06289 0.06884 0.07451 Eigenvalues --- 0.07454 0.08850 0.08927 0.08961 0.11429 Eigenvalues --- 0.11768 0.15998 0.15999 0.17479 0.17575 Eigenvalues --- 0.22001 0.27271 0.27475 0.27943 0.28477 Eigenvalues --- 0.28556 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.50817 RFO step: Lambda=-1.52001041D-02 EMin= 3.61097706D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04284049 RMS(Int)= 0.00174918 Iteration 2 RMS(Cart)= 0.00177563 RMS(Int)= 0.00046869 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00046869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046869 ClnCor: largest displacement from symmetrization is 1.03D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57227 -0.04428 0.00000 -0.08566 -0.08563 2.48664 R2 2.02201 0.00297 0.00000 0.00765 0.00765 2.02966 R3 2.91480 -0.01006 0.00000 -0.03743 -0.03741 2.87739 R4 2.02201 0.00297 0.00000 0.00765 0.00765 2.02966 R5 2.91480 -0.01006 0.00000 -0.03743 -0.03741 2.87739 R6 2.02201 0.01063 0.00000 0.02743 0.02743 2.04943 R7 2.02201 0.01116 0.00000 0.02881 0.02881 2.05082 R8 2.90849 0.00093 0.00000 0.00654 0.00654 2.91504 R9 2.02201 0.01121 0.00000 0.02894 0.02894 2.05094 R10 2.02201 0.01006 0.00000 0.02596 0.02596 2.04797 R11 2.89419 0.00651 0.00000 0.02785 0.02779 2.92199 R12 2.02201 0.01006 0.00000 0.02596 0.02596 2.04797 R13 2.02201 0.01121 0.00000 0.02894 0.02894 2.05094 R14 2.90849 0.00093 0.00000 0.00654 0.00654 2.91504 R15 2.02201 0.01063 0.00000 0.02743 0.02743 2.04943 R16 2.02201 0.01116 0.00000 0.02881 0.02881 2.05082 A1 2.08289 -0.00117 0.00000 0.00001 0.00045 2.08334 A2 2.11779 0.00823 0.00000 0.03330 0.03218 2.14997 A3 2.08242 -0.00707 0.00000 -0.03356 -0.03307 2.04936 A4 2.08289 -0.00117 0.00000 0.00001 0.00045 2.08334 A5 2.11779 0.00823 0.00000 0.03330 0.03218 2.14997 A6 2.08242 -0.00707 0.00000 -0.03356 -0.03307 2.04936 A7 1.91866 0.00155 0.00000 0.01266 0.01254 1.93120 A8 1.88567 -0.00044 0.00000 -0.01418 -0.01363 1.87203 A9 1.93984 -0.00298 0.00000 0.00298 0.00104 1.94088 A10 1.91479 -0.00290 0.00000 -0.03246 -0.03253 1.88227 A11 1.91101 0.00407 0.00000 0.03499 0.03493 1.94595 A12 1.89347 0.00057 0.00000 -0.00570 -0.00499 1.88848 A13 1.89772 0.00317 0.00000 0.01917 0.01931 1.91703 A14 1.93901 -0.00139 0.00000 -0.02970 -0.02998 1.90903 A15 1.88354 -0.00403 0.00000 0.01357 0.01311 1.89665 A16 1.90692 -0.00166 0.00000 -0.01552 -0.01544 1.89149 A17 1.93043 0.00215 0.00000 0.01235 0.01188 1.94231 A18 1.90632 0.00177 0.00000 0.00057 0.00084 1.90715 A19 1.90632 0.00177 0.00000 0.00057 0.00084 1.90715 A20 1.93043 0.00215 0.00000 0.01235 0.01188 1.94231 A21 1.88354 -0.00403 0.00000 0.01357 0.01311 1.89665 A22 1.90692 -0.00166 0.00000 -0.01552 -0.01544 1.89149 A23 1.93901 -0.00139 0.00000 -0.02970 -0.02998 1.90903 A24 1.89772 0.00317 0.00000 0.01917 0.01931 1.91703 A25 1.93984 -0.00298 0.00000 0.00298 0.00104 1.94088 A26 1.91866 0.00155 0.00000 0.01266 0.01254 1.93120 A27 1.88567 -0.00044 0.00000 -0.01418 -0.01363 1.87203 A28 1.91101 0.00407 0.00000 0.03499 0.03493 1.94595 A29 1.89347 0.00057 0.00000 -0.00570 -0.00499 1.88848 A30 1.91479 -0.00290 0.00000 -0.03246 -0.03253 1.88227 D1 -0.20277 0.00580 0.00000 0.15316 0.15378 -0.04899 D2 2.92482 0.00493 0.00000 0.13154 0.13218 3.05700 D3 2.92482 0.00493 0.00000 0.13154 0.13218 3.05700 D4 -0.23077 0.00405 0.00000 0.10992 0.11057 -0.12019 D5 0.46665 -0.00296 0.00000 -0.09349 -0.09323 0.37342 D6 2.58526 0.00124 0.00000 -0.03892 -0.03914 2.54612 D7 -1.60885 -0.00163 0.00000 -0.07946 -0.07940 -1.68824 D8 -2.68893 -0.00379 0.00000 -0.11484 -0.11419 -2.80313 D9 -0.57033 0.00042 0.00000 -0.06027 -0.06010 -0.63043 D10 1.51875 -0.00246 0.00000 -0.10081 -0.10036 1.41840 D11 2.58526 0.00124 0.00000 -0.03892 -0.03914 2.54612 D12 -1.60885 -0.00163 0.00000 -0.07946 -0.07940 -1.68824 D13 0.46665 -0.00296 0.00000 -0.09349 -0.09323 0.37342 D14 -0.57033 0.00042 0.00000 -0.06027 -0.06010 -0.63043 D15 1.51875 -0.00246 0.00000 -0.10081 -0.10036 1.41840 D16 -2.68893 -0.00379 0.00000 -0.11484 -0.11419 -2.80313 D17 -3.03301 0.00167 0.00000 0.03543 0.03517 -2.99784 D18 1.15101 0.00254 0.00000 0.06063 0.06045 1.21146 D19 -0.93838 0.00372 0.00000 0.06900 0.06907 -0.86932 D20 1.12710 -0.00107 0.00000 -0.00595 -0.00611 1.12098 D21 -0.97207 -0.00020 0.00000 0.01924 0.01917 -0.95290 D22 -3.06146 0.00099 0.00000 0.02762 0.02779 -3.03367 D23 -0.96220 -0.00029 0.00000 0.01628 0.01606 -0.94615 D24 -3.06137 0.00058 0.00000 0.04147 0.04134 -3.02003 D25 1.13242 0.00177 0.00000 0.04984 0.04996 1.18238 D26 -0.90772 -0.00117 0.00000 -0.03074 -0.03125 -0.93897 D27 -3.00708 -0.00159 0.00000 -0.01959 -0.02007 -3.02715 D28 1.20221 -0.00423 0.00000 -0.05821 -0.05923 1.14298 D29 1.16617 0.00147 0.00000 0.00788 0.00791 1.17409 D30 -0.93319 0.00105 0.00000 0.01902 0.01910 -0.91409 D31 -3.00708 -0.00159 0.00000 -0.01959 -0.02007 -3.02715 D32 -3.01765 0.00189 0.00000 -0.00326 -0.00327 -3.02092 D33 1.16617 0.00147 0.00000 0.00788 0.00791 1.17409 D34 -0.90772 -0.00117 0.00000 -0.03074 -0.03125 -0.93897 D35 -0.93838 0.00372 0.00000 0.06900 0.06907 -0.86932 D36 -3.06146 0.00099 0.00000 0.02762 0.02779 -3.03367 D37 1.13242 0.00177 0.00000 0.04984 0.04996 1.18238 D38 1.15101 0.00254 0.00000 0.06063 0.06045 1.21146 D39 -0.97207 -0.00020 0.00000 0.01924 0.01917 -0.95290 D40 -3.06137 0.00058 0.00000 0.04147 0.04134 -3.02003 D41 -3.03301 0.00167 0.00000 0.03543 0.03517 -2.99784 D42 1.12710 -0.00107 0.00000 -0.00595 -0.00611 1.12098 D43 -0.96220 -0.00029 0.00000 0.01628 0.01606 -0.94615 Item Value Threshold Converged? Maximum Force 0.044277 0.000450 NO RMS Force 0.006535 0.000300 NO Maximum Displacement 0.204726 0.001800 NO RMS Displacement 0.043087 0.001200 NO Predicted change in Energy=-9.334318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237718 -0.252965 -0.705762 2 6 0 -1.710281 -0.182415 0.520300 3 1 0 -1.319575 -1.175577 -1.249517 4 1 0 -2.210792 -1.034178 0.941693 5 6 0 -1.546402 1.044293 1.407315 6 1 0 -2.414203 1.174076 2.044691 7 1 0 -0.687662 0.866891 2.046732 8 6 0 -1.268497 2.307510 0.566735 9 1 0 -1.012418 3.135571 1.219913 10 1 0 -2.160461 2.573479 0.011622 11 6 0 -0.122867 1.999901 -0.425130 12 1 0 0.730706 1.616960 0.121917 13 1 0 0.185826 2.892599 -0.959643 14 6 0 -0.609943 0.932355 -1.426441 15 1 0 0.192312 0.602866 -2.077589 16 1 0 -1.381036 1.376802 -2.047443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315873 0.000000 3 H 1.074050 2.066706 0.000000 4 H 2.066706 1.074050 2.369739 0.000000 5 C 2.498651 1.522650 3.469587 2.231201 0.000000 6 H 3.314447 2.158551 4.191764 2.476766 1.084514 7 H 3.022063 2.115842 3.928899 2.674902 1.085247 8 C 2.859410 2.529240 3.928521 3.492190 1.542570 9 H 3.903993 3.462009 4.977794 4.347450 2.166496 10 H 3.058575 2.838374 4.043882 3.725957 2.159500 11 C 2.529240 2.859410 3.492190 3.928521 2.509481 12 H 2.838374 3.058575 3.725957 4.043882 2.676830 13 H 3.462009 3.903993 4.347450 4.977794 3.466892 14 C 1.522650 2.498651 2.231201 3.469587 2.986580 15 H 2.158551 3.314447 2.476766 4.191764 3.919508 16 H 2.115842 3.022063 2.674902 3.928899 3.474660 6 7 8 9 10 6 H 0.000000 7 H 1.753657 0.000000 8 C 2.186702 2.145494 0.000000 9 H 2.548082 2.436392 1.085313 0.000000 10 H 2.481146 3.036981 1.083739 1.758954 0.000000 11 C 3.468750 2.777194 1.546249 2.187970 2.161373 12 H 3.712635 2.505850 2.161373 2.559347 3.047284 13 H 4.328914 3.728909 2.187970 2.499057 2.559347 14 C 3.919508 3.474660 2.509481 3.466892 2.676830 15 H 4.910539 4.225410 3.468750 4.328914 3.712635 16 H 4.225410 4.183664 2.777194 3.728909 2.505850 11 12 13 14 15 11 C 0.000000 12 H 1.083739 0.000000 13 H 1.085313 1.758954 0.000000 14 C 1.542570 2.159500 2.166496 0.000000 15 H 2.186702 2.481146 2.548082 1.084514 0.000000 16 H 2.145494 3.036981 2.436392 1.085247 1.753657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089781 -0.651782 1.310064 2 6 0 0.089781 0.651782 1.310064 3 1 0 -0.138944 -1.176695 2.245817 4 1 0 0.138944 1.176695 2.245817 5 6 0 0.279324 1.466933 0.038032 6 1 0 -0.167357 2.449559 0.143351 7 1 0 1.347092 1.600345 -0.102800 8 6 0 -0.279324 0.720902 -1.191144 9 1 0 -0.005544 1.249516 -2.098621 10 1 0 -1.360727 0.685497 -1.129456 11 6 0 0.279324 -0.720902 -1.191144 12 1 0 1.360727 -0.685497 -1.129456 13 1 0 0.005544 -1.249516 -2.098621 14 6 0 -0.279324 -1.466933 0.038032 15 1 0 0.167357 -2.449559 0.143351 16 1 0 -1.347092 -1.600345 -0.102800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6994496 4.5993867 2.5763130 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2298695684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 4.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-2 cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003095 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.727255202 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000933080 0.002461221 -0.002630366 2 6 0.000592843 0.002187996 0.002950981 3 1 -0.002202780 0.001023854 -0.002847068 4 1 0.002264466 -0.000835910 0.002860028 5 6 -0.000265174 -0.002907604 -0.004543375 6 1 -0.000080184 0.000743772 -0.000948253 7 1 -0.000660600 0.000491099 0.004259806 8 6 0.002402899 -0.002497031 0.001389695 9 1 0.000408481 -0.000269469 -0.001228320 10 1 -0.000506298 0.001407788 -0.000170248 11 6 -0.003354383 -0.000401974 -0.001589613 12 1 0.001231990 0.000803267 0.000322724 13 1 -0.000538356 -0.000126237 0.001201032 14 6 -0.001686694 -0.003039395 0.004133264 15 1 0.000464936 0.000428499 0.001029094 16 1 0.000995776 0.000530123 -0.004189381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004543375 RMS 0.001992258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003685187 RMS 0.001048673 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.71D-03 DEPred=-9.33D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 5.0454D-01 1.4236D+00 Trust test= 9.34D-01 RLast= 4.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00598 0.00916 0.00939 0.01423 Eigenvalues --- 0.02974 0.03142 0.04073 0.04538 0.04969 Eigenvalues --- 0.05299 0.05812 0.06212 0.07195 0.07602 Eigenvalues --- 0.07685 0.08902 0.09133 0.09213 0.11529 Eigenvalues --- 0.11895 0.15677 0.15993 0.18013 0.18134 Eigenvalues --- 0.21985 0.26856 0.27218 0.27837 0.28472 Eigenvalues --- 0.28745 0.36181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37680 0.52813 RFO step: Lambda=-2.66450886D-03 EMin= 3.37822749D-03 Quartic linear search produced a step of 0.14272. Iteration 1 RMS(Cart)= 0.04028874 RMS(Int)= 0.00116395 Iteration 2 RMS(Cart)= 0.00137722 RMS(Int)= 0.00036188 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00036188 ClnCor: largest displacement from symmetrization is 8.65D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48664 0.00369 -0.01222 0.01819 0.00567 2.49231 R2 2.02966 0.00073 0.00109 0.00130 0.00239 2.03205 R3 2.87739 -0.00259 -0.00534 -0.00500 -0.01050 2.86689 R4 2.02966 0.00073 0.00109 0.00130 0.00239 2.03205 R5 2.87739 -0.00259 -0.00534 -0.00500 -0.01050 2.86689 R6 2.04943 -0.00040 0.00391 -0.00431 -0.00040 2.04904 R7 2.05082 0.00191 0.00411 0.00239 0.00650 2.05732 R8 2.91504 -0.00053 0.00093 -0.00300 -0.00188 2.91316 R9 2.05094 -0.00085 0.00413 -0.00580 -0.00167 2.04927 R10 2.04797 0.00085 0.00371 -0.00043 0.00328 2.05125 R11 2.92199 -0.00204 0.00397 -0.01322 -0.00906 2.91293 R12 2.04797 0.00085 0.00371 -0.00043 0.00328 2.05125 R13 2.05094 -0.00085 0.00413 -0.00580 -0.00167 2.04927 R14 2.91504 -0.00053 0.00093 -0.00300 -0.00188 2.91316 R15 2.04943 -0.00040 0.00391 -0.00431 -0.00040 2.04904 R16 2.05082 0.00191 0.00411 0.00239 0.00650 2.05732 A1 2.08334 0.00179 0.00006 0.00798 0.00866 2.09200 A2 2.14997 -0.00007 0.00459 0.00443 0.00744 2.15741 A3 2.04936 -0.00173 -0.00472 -0.01150 -0.01560 2.03376 A4 2.08334 0.00179 0.00006 0.00798 0.00866 2.09200 A5 2.14997 -0.00007 0.00459 0.00443 0.00744 2.15741 A6 2.04936 -0.00173 -0.00472 -0.01150 -0.01560 2.03376 A7 1.93120 0.00030 0.00179 -0.01136 -0.00936 1.92184 A8 1.87203 0.00100 -0.00195 0.02842 0.02644 1.89847 A9 1.94088 -0.00037 0.00015 0.00166 0.00042 1.94130 A10 1.88227 -0.00093 -0.00464 -0.01104 -0.01561 1.86666 A11 1.94595 -0.00024 0.00499 -0.02467 -0.01956 1.92639 A12 1.88848 0.00027 -0.00071 0.01955 0.01892 1.90740 A13 1.91703 0.00004 0.00276 0.00234 0.00523 1.92225 A14 1.90903 0.00059 -0.00428 0.00782 0.00354 1.91257 A15 1.89665 0.00050 0.00187 0.01031 0.01193 1.90858 A16 1.89149 -0.00022 -0.00220 -0.00562 -0.00790 1.88359 A17 1.94231 -0.00033 0.00170 -0.00972 -0.00805 1.93426 A18 1.90715 -0.00056 0.00012 -0.00495 -0.00488 1.90228 A19 1.90715 -0.00056 0.00012 -0.00495 -0.00488 1.90228 A20 1.94231 -0.00033 0.00170 -0.00972 -0.00805 1.93426 A21 1.89665 0.00050 0.00187 0.01031 0.01193 1.90858 A22 1.89149 -0.00022 -0.00220 -0.00562 -0.00790 1.88359 A23 1.90903 0.00059 -0.00428 0.00782 0.00354 1.91257 A24 1.91703 0.00004 0.00276 0.00234 0.00523 1.92225 A25 1.94088 -0.00037 0.00015 0.00166 0.00042 1.94130 A26 1.93120 0.00030 0.00179 -0.01136 -0.00936 1.92184 A27 1.87203 0.00100 -0.00195 0.02842 0.02644 1.89847 A28 1.94595 -0.00024 0.00499 -0.02467 -0.01956 1.92639 A29 1.88848 0.00027 -0.00071 0.01955 0.01892 1.90740 A30 1.88227 -0.00093 -0.00464 -0.01104 -0.01561 1.86666 D1 -0.04899 0.00109 0.02195 0.04023 0.06213 0.01314 D2 3.05700 0.00097 0.01887 0.07109 0.09014 -3.13605 D3 3.05700 0.00097 0.01887 0.07109 0.09014 -3.13605 D4 -0.12019 0.00085 0.01578 0.10196 0.11815 -0.00204 D5 0.37342 -0.00084 -0.01331 -0.07690 -0.08996 0.28346 D6 2.54612 -0.00120 -0.00559 -0.11590 -0.12143 2.42469 D7 -1.68824 -0.00156 -0.01133 -0.11870 -0.12996 -1.81820 D8 -2.80313 -0.00089 -0.01630 -0.04623 -0.06236 -2.86549 D9 -0.63043 -0.00125 -0.00858 -0.08523 -0.09384 -0.72426 D10 1.41840 -0.00161 -0.01432 -0.08803 -0.10237 1.31603 D11 2.54612 -0.00120 -0.00559 -0.11590 -0.12143 2.42469 D12 -1.68824 -0.00156 -0.01133 -0.11870 -0.12996 -1.81820 D13 0.37342 -0.00084 -0.01331 -0.07690 -0.08996 0.28346 D14 -0.63043 -0.00125 -0.00858 -0.08523 -0.09384 -0.72426 D15 1.41840 -0.00161 -0.01432 -0.08803 -0.10237 1.31603 D16 -2.80313 -0.00089 -0.01630 -0.04623 -0.06236 -2.86549 D17 -2.99784 0.00017 0.00502 0.03245 0.03745 -2.96039 D18 1.21146 0.00006 0.00863 0.03317 0.04181 1.25327 D19 -0.86932 0.00011 0.00986 0.02848 0.03848 -0.83083 D20 1.12098 0.00023 -0.00087 0.06410 0.06321 1.18419 D21 -0.95290 0.00012 0.00274 0.06482 0.06756 -0.88534 D22 -3.03367 0.00016 0.00397 0.06014 0.06424 -2.96944 D23 -0.94615 0.00134 0.00229 0.07987 0.08214 -0.86400 D24 -3.02003 0.00123 0.00590 0.08059 0.08649 -2.93353 D25 1.18238 0.00127 0.00713 0.07590 0.08317 1.26555 D26 -0.93897 -0.00016 -0.00446 -0.01830 -0.02283 -0.96180 D27 -3.02715 0.00069 -0.00286 -0.00206 -0.00507 -3.03222 D28 1.14298 0.00052 -0.00845 -0.00564 -0.01434 1.12864 D29 1.17409 0.00001 0.00113 -0.01472 -0.01357 1.16052 D30 -0.91409 0.00086 0.00273 0.00153 0.00419 -0.90989 D31 -3.02715 0.00069 -0.00286 -0.00206 -0.00507 -3.03222 D32 -3.02092 -0.00084 -0.00047 -0.03096 -0.03132 -3.05224 D33 1.17409 0.00001 0.00113 -0.01472 -0.01357 1.16052 D34 -0.93897 -0.00016 -0.00446 -0.01830 -0.02283 -0.96180 D35 -0.86932 0.00011 0.00986 0.02848 0.03848 -0.83083 D36 -3.03367 0.00016 0.00397 0.06014 0.06424 -2.96944 D37 1.18238 0.00127 0.00713 0.07590 0.08317 1.26555 D38 1.21146 0.00006 0.00863 0.03317 0.04181 1.25327 D39 -0.95290 0.00012 0.00274 0.06482 0.06756 -0.88534 D40 -3.02003 0.00123 0.00590 0.08059 0.08649 -2.93353 D41 -2.99784 0.00017 0.00502 0.03245 0.03745 -2.96039 D42 1.12098 0.00023 -0.00087 0.06410 0.06321 1.18419 D43 -0.94615 0.00134 0.00229 0.07987 0.08214 -0.86400 Item Value Threshold Converged? Maximum Force 0.003685 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.155641 0.001800 NO RMS Displacement 0.040190 0.001200 NO Predicted change in Energy=-1.830753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268238 -0.238342 -0.718915 2 6 0 -1.677577 -0.190388 0.533912 3 1 0 -1.397739 -1.139992 -1.290366 4 1 0 -2.128430 -1.056973 0.983424 5 6 0 -1.543897 1.037631 1.414633 6 1 0 -2.442746 1.171988 2.006014 7 1 0 -0.724515 0.879813 2.113878 8 6 0 -1.260629 2.298816 0.574614 9 1 0 -0.988532 3.125197 1.221949 10 1 0 -2.155933 2.581871 0.030038 11 6 0 -0.134020 1.998585 -0.433699 12 1 0 0.732756 1.628611 0.104883 13 1 0 0.160527 2.898669 -0.961975 14 6 0 -0.615596 0.929427 -1.434421 15 1 0 0.212522 0.579564 -2.040663 16 1 0 -1.340963 1.373690 -2.113912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318875 0.000000 3 H 1.075314 2.075583 0.000000 4 H 2.075583 1.075314 2.389754 0.000000 5 C 2.501224 1.517094 3.475691 2.216978 0.000000 6 H 3.285382 2.146774 4.159737 2.472399 1.084303 7 H 3.093642 2.133061 4.015186 2.645760 1.088685 8 C 2.847884 2.524211 3.914378 3.490205 1.541577 9 H 3.893402 3.455616 4.966992 4.341292 2.168752 10 H 3.050005 2.857995 4.021267 3.761767 2.162492 11 C 2.524211 2.847884 3.490205 3.914378 2.515456 12 H 2.857995 3.050005 3.761767 4.021267 2.692183 13 H 3.455616 3.893402 4.341292 4.966992 3.466524 14 C 1.517094 2.501224 2.216978 3.475691 2.998427 15 H 2.146774 3.285382 2.472399 4.159737 3.903064 16 H 2.133061 3.093642 2.645760 4.015186 3.550317 6 7 8 9 10 6 H 0.000000 7 H 1.746229 0.000000 8 C 2.171646 2.161092 0.000000 9 H 2.558226 2.430431 1.084428 0.000000 10 H 2.444282 3.047679 1.085473 1.754617 0.000000 11 C 3.459144 2.844378 1.541455 2.177295 2.154856 12 H 3.729157 2.592373 2.154856 2.539771 3.042832 13 H 4.308992 3.784171 2.177295 2.478139 2.539771 14 C 3.903064 3.550317 2.515456 3.466524 2.692183 15 H 4.876168 4.269473 3.459144 4.308992 3.729157 16 H 4.269473 4.300945 2.844378 3.784171 2.592373 11 12 13 14 15 11 C 0.000000 12 H 1.085473 0.000000 13 H 1.084428 1.754617 0.000000 14 C 1.541577 2.162492 2.168752 0.000000 15 H 2.171646 2.444282 2.558226 1.084303 0.000000 16 H 2.161092 3.047679 2.430431 1.088685 1.746229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119597 -0.648502 1.305072 2 6 0 0.119597 0.648502 1.305072 3 1 0 -0.222727 -1.173935 2.237587 4 1 0 0.222727 1.173935 2.237587 5 6 0 0.273169 1.474116 0.041604 6 1 0 -0.231485 2.427070 0.155256 7 1 0 1.329424 1.690315 -0.109458 8 6 0 -0.273169 0.720694 -1.187350 9 1 0 0.006659 1.239052 -2.097836 10 1 0 -1.357169 0.687603 -1.141511 11 6 0 0.273169 -0.720694 -1.187350 12 1 0 1.357169 -0.687603 -1.141511 13 1 0 -0.006659 -1.239052 -2.097836 14 6 0 -0.273169 -1.474116 0.041604 15 1 0 0.231485 -2.427070 0.155256 16 1 0 -1.329424 -1.690315 -0.109458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7278323 4.5703602 2.5728623 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1978479047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 4.58D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-2 cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001590 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.728994213 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000342239 0.000150374 0.000582171 2 6 -0.000163543 0.000394082 -0.000544625 3 1 -0.000381832 0.000165775 0.000155223 4 1 0.000412018 -0.000073804 -0.000148881 5 6 0.001929919 -0.000265063 -0.000963006 6 1 -0.001003130 -0.000325026 -0.000357755 7 1 -0.000777937 0.000554092 0.000253837 8 6 0.000944735 -0.000397195 -0.000019417 9 1 0.000224461 -0.000243744 0.000005118 10 1 -0.000238610 0.000001827 0.000600069 11 6 -0.000996933 0.000238159 0.000008449 12 1 0.000217896 -0.000064940 -0.000604421 13 1 -0.000324605 -0.000061377 -0.000026159 14 6 -0.001751754 0.000807901 0.001000440 15 1 0.000602522 -0.000895556 0.000273583 16 1 0.000964553 0.000014494 -0.000214627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929919 RMS 0.000618880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269100 RMS 0.000315987 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.74D-03 DEPred=-1.83D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 8.4853D-01 1.4846D+00 Trust test= 9.50D-01 RLast= 4.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00550 0.00949 0.01010 0.01417 Eigenvalues --- 0.03037 0.03079 0.04110 0.04532 0.04940 Eigenvalues --- 0.05235 0.05727 0.06121 0.07270 0.07726 Eigenvalues --- 0.07898 0.09036 0.09145 0.09177 0.11563 Eigenvalues --- 0.11965 0.15808 0.16000 0.18315 0.18580 Eigenvalues --- 0.21981 0.26670 0.27178 0.27871 0.28471 Eigenvalues --- 0.28502 0.36269 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37251 Eigenvalues --- 0.37769 0.53291 RFO step: Lambda=-2.17752165D-04 EMin= 3.19891110D-03 Quartic linear search produced a step of 0.22373. Iteration 1 RMS(Cart)= 0.01914427 RMS(Int)= 0.00024747 Iteration 2 RMS(Cart)= 0.00024921 RMS(Int)= 0.00009907 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009907 ClnCor: largest displacement from symmetrization is 2.37D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49231 -0.00127 0.00127 -0.00457 -0.00334 2.48898 R2 2.03205 -0.00018 0.00053 -0.00094 -0.00040 2.03165 R3 2.86689 -0.00058 -0.00235 -0.00172 -0.00409 2.86280 R4 2.03205 -0.00018 0.00053 -0.00094 -0.00040 2.03165 R5 2.86689 -0.00058 -0.00235 -0.00172 -0.00409 2.86280 R6 2.04904 0.00060 -0.00009 0.00200 0.00191 2.05094 R7 2.05732 -0.00050 0.00145 -0.00264 -0.00119 2.05613 R8 2.91316 -0.00060 -0.00042 -0.00178 -0.00218 2.91098 R9 2.04927 -0.00013 -0.00037 -0.00019 -0.00056 2.04871 R10 2.05125 -0.00010 0.00073 -0.00085 -0.00012 2.05113 R11 2.91293 -0.00066 -0.00203 0.00036 -0.00165 2.91128 R12 2.05125 -0.00010 0.00073 -0.00085 -0.00012 2.05113 R13 2.04927 -0.00013 -0.00037 -0.00019 -0.00056 2.04871 R14 2.91316 -0.00060 -0.00042 -0.00178 -0.00218 2.91098 R15 2.04904 0.00060 -0.00009 0.00200 0.00191 2.05094 R16 2.05732 -0.00050 0.00145 -0.00264 -0.00119 2.05613 A1 2.09200 -0.00020 0.00194 -0.00404 -0.00196 2.09004 A2 2.15741 -0.00003 0.00166 0.00096 0.00227 2.15968 A3 2.03376 0.00023 -0.00349 0.00306 -0.00029 2.03347 A4 2.09200 -0.00020 0.00194 -0.00404 -0.00196 2.09004 A5 2.15741 -0.00003 0.00166 0.00096 0.00227 2.15968 A6 2.03376 0.00023 -0.00349 0.00306 -0.00029 2.03347 A7 1.92184 -0.00047 -0.00210 -0.01182 -0.01383 1.90801 A8 1.89847 0.00029 0.00592 0.00646 0.01231 1.91079 A9 1.94130 0.00021 0.00009 0.00465 0.00433 1.94563 A10 1.86666 0.00004 -0.00349 0.00235 -0.00108 1.86559 A11 1.92639 0.00007 -0.00438 -0.00222 -0.00656 1.91983 A12 1.90740 -0.00014 0.00423 0.00070 0.00485 1.91225 A13 1.92225 0.00005 0.00117 -0.00310 -0.00186 1.92039 A14 1.91257 -0.00030 0.00079 -0.00699 -0.00619 1.90638 A15 1.90858 -0.00010 0.00267 0.00742 0.00991 1.91848 A16 1.88359 -0.00001 -0.00177 -0.00018 -0.00200 1.88159 A17 1.93426 0.00016 -0.00180 -0.00143 -0.00316 1.93110 A18 1.90228 0.00020 -0.00109 0.00412 0.00305 1.90533 A19 1.90228 0.00020 -0.00109 0.00412 0.00305 1.90533 A20 1.93426 0.00016 -0.00180 -0.00143 -0.00316 1.93110 A21 1.90858 -0.00010 0.00267 0.00742 0.00991 1.91848 A22 1.88359 -0.00001 -0.00177 -0.00018 -0.00200 1.88159 A23 1.91257 -0.00030 0.00079 -0.00699 -0.00619 1.90638 A24 1.92225 0.00005 0.00117 -0.00310 -0.00186 1.92039 A25 1.94130 0.00021 0.00009 0.00465 0.00433 1.94563 A26 1.92184 -0.00047 -0.00210 -0.01182 -0.01383 1.90801 A27 1.89847 0.00029 0.00592 0.00646 0.01231 1.91079 A28 1.92639 0.00007 -0.00438 -0.00222 -0.00656 1.91983 A29 1.90740 -0.00014 0.00423 0.00070 0.00485 1.91225 A30 1.86666 0.00004 -0.00349 0.00235 -0.00108 1.86559 D1 0.01314 0.00014 0.01390 -0.00619 0.00767 0.02081 D2 -3.13605 0.00006 0.02017 -0.00879 0.01138 -3.12466 D3 -3.13605 0.00006 0.02017 -0.00879 0.01138 -3.12466 D4 -0.00204 -0.00002 0.02643 -0.01138 0.01510 0.01305 D5 0.28346 0.00001 -0.02013 0.00198 -0.01809 0.26537 D6 2.42469 -0.00008 -0.02717 -0.00589 -0.03302 2.39167 D7 -1.81820 -0.00013 -0.02908 -0.00599 -0.03509 -1.85329 D8 -2.86549 -0.00007 -0.01395 -0.00057 -0.01450 -2.87999 D9 -0.72426 -0.00016 -0.02099 -0.00844 -0.02942 -0.75369 D10 1.31603 -0.00021 -0.02290 -0.00853 -0.03150 1.28454 D11 2.42469 -0.00008 -0.02717 -0.00589 -0.03302 2.39167 D12 -1.81820 -0.00013 -0.02908 -0.00599 -0.03509 -1.85329 D13 0.28346 0.00001 -0.02013 0.00198 -0.01809 0.26537 D14 -0.72426 -0.00016 -0.02099 -0.00844 -0.02942 -0.75369 D15 1.31603 -0.00021 -0.02290 -0.00853 -0.03150 1.28454 D16 -2.86549 -0.00007 -0.01395 -0.00057 -0.01450 -2.87999 D17 -2.96039 -0.00009 0.00838 0.01474 0.02315 -2.93724 D18 1.25327 0.00008 0.00935 0.02111 0.03046 1.28372 D19 -0.83083 0.00008 0.00861 0.01581 0.02448 -0.80635 D20 1.18419 0.00031 0.01414 0.02815 0.04230 1.22650 D21 -0.88534 0.00048 0.01511 0.03452 0.04961 -0.83573 D22 -2.96944 0.00048 0.01437 0.02921 0.04363 -2.92581 D23 -0.86400 0.00031 0.01838 0.02617 0.04457 -0.81943 D24 -2.93353 0.00048 0.01935 0.03254 0.05187 -2.88166 D25 1.26555 0.00048 0.01861 0.02723 0.04590 1.31145 D26 -0.96180 -0.00002 -0.00511 -0.02423 -0.02933 -0.99113 D27 -3.03222 -0.00022 -0.00114 -0.02571 -0.02687 -3.05909 D28 1.12864 -0.00033 -0.00321 -0.02582 -0.02906 1.09958 D29 1.16052 0.00009 -0.00303 -0.02411 -0.02715 1.13338 D30 -0.90989 -0.00012 0.00094 -0.02559 -0.02468 -0.93458 D31 -3.03222 -0.00022 -0.00114 -0.02571 -0.02687 -3.05909 D32 -3.05224 0.00029 -0.00701 -0.02263 -0.02961 -3.08185 D33 1.16052 0.00009 -0.00303 -0.02411 -0.02715 1.13338 D34 -0.96180 -0.00002 -0.00511 -0.02423 -0.02933 -0.99113 D35 -0.83083 0.00008 0.00861 0.01581 0.02448 -0.80635 D36 -2.96944 0.00048 0.01437 0.02921 0.04363 -2.92581 D37 1.26555 0.00048 0.01861 0.02723 0.04590 1.31145 D38 1.25327 0.00008 0.00935 0.02111 0.03046 1.28372 D39 -0.88534 0.00048 0.01511 0.03452 0.04961 -0.83573 D40 -2.93353 0.00048 0.01935 0.03254 0.05187 -2.88166 D41 -2.96039 -0.00009 0.00838 0.01474 0.02315 -2.93724 D42 1.18419 0.00031 0.01414 0.02815 0.04230 1.22650 D43 -0.86400 0.00031 0.01838 0.02617 0.04457 -0.81943 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.056011 0.001800 NO RMS Displacement 0.019126 0.001200 NO Predicted change in Energy=-1.681847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272373 -0.236234 -0.719401 2 6 0 -1.673019 -0.191206 0.534486 3 1 0 -1.409276 -1.136309 -1.291207 4 1 0 -2.116989 -1.060947 0.984245 5 6 0 -1.544376 1.034509 1.415440 6 1 0 -2.460450 1.167193 1.982102 7 1 0 -0.745443 0.879988 2.137727 8 6 0 -1.251257 2.298030 0.584476 9 1 0 -0.961356 3.113165 1.237816 10 1 0 -2.152826 2.597828 0.059677 11 6 0 -0.141640 2.004711 -0.443193 12 1 0 0.740873 1.646849 0.077602 13 1 0 0.132161 2.907072 -0.978093 14 6 0 -0.617018 0.926753 -1.435628 15 1 0 0.222995 0.562327 -2.018270 16 1 0 -1.323014 1.364438 -2.138387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317110 0.000000 3 H 1.075100 2.072664 0.000000 4 H 2.072664 1.075100 2.384160 0.000000 5 C 2.499264 1.514928 3.472268 2.214668 0.000000 6 H 3.267912 2.135624 4.138314 2.465420 1.085312 7 H 3.112360 2.139681 4.032830 2.641759 1.088057 8 C 2.850093 2.525209 3.916356 3.491710 1.540424 9 H 3.891773 3.452536 4.965342 4.338548 2.166165 10 H 3.068235 2.869560 4.039992 3.773957 2.156912 11 C 2.525209 2.850093 3.491710 3.916356 2.522593 12 H 2.869560 3.068235 3.773957 4.039992 2.717929 13 H 3.452536 3.891773 4.338548 4.965342 3.470773 14 C 1.514928 2.499264 2.214668 3.472268 3.000032 15 H 2.135624 3.267912 2.465420 4.138314 3.890620 16 H 2.139681 3.112360 2.641759 4.032830 3.575967 6 7 8 9 10 6 H 0.000000 7 H 1.745839 0.000000 8 C 2.166633 2.163164 0.000000 9 H 2.566719 2.417341 1.084131 0.000000 10 H 2.416002 3.041380 1.085413 1.753049 0.000000 11 C 3.458377 2.879362 1.540580 2.174027 2.156279 12 H 3.755750 2.653550 2.156279 2.528589 3.046010 13 H 4.302506 3.819370 2.174027 2.479618 2.528589 14 C 3.890620 3.575967 2.522593 3.470773 2.717929 15 H 4.854866 4.279146 3.458377 4.302506 3.755750 16 H 4.279146 4.342053 2.879362 3.819370 2.653550 11 12 13 14 15 11 C 0.000000 12 H 1.085413 0.000000 13 H 1.084131 1.753049 0.000000 14 C 1.540424 2.156912 2.166165 0.000000 15 H 2.166633 2.416002 2.566719 1.085312 0.000000 16 H 2.163164 3.041380 2.417341 1.088057 1.745839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119889 -0.647550 1.304487 2 6 0 0.119889 0.647550 1.304487 3 1 0 -0.226561 -1.170352 2.237836 4 1 0 0.226561 1.170352 2.237836 5 6 0 0.264989 1.476424 0.044757 6 1 0 -0.270879 2.412272 0.166970 7 1 0 1.312681 1.729226 -0.104576 8 6 0 -0.264989 0.723276 -1.190070 9 1 0 0.032640 1.239379 -2.095826 10 1 0 -1.349821 0.705355 -1.159449 11 6 0 0.264989 -0.723276 -1.190070 12 1 0 1.349821 -0.705355 -1.159449 13 1 0 -0.032640 -1.239379 -2.095826 14 6 0 -0.264989 -1.476424 0.044757 15 1 0 0.270879 -2.412272 0.166970 16 1 0 -1.312681 -1.729226 -0.104576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7295473 4.5667158 2.5659994 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1749920296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 4.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-2 cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002071 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.729145080 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000331740 0.000159368 -0.000877766 2 6 0.000325813 -0.000177425 0.000876521 3 1 -0.000026993 0.000000312 -0.000068607 4 1 0.000019157 -0.000024184 0.000066961 5 6 0.000044110 -0.000027795 0.000267117 6 1 -0.000147554 0.000222228 0.000244045 7 1 -0.000205360 -0.000299871 -0.000287473 8 6 -0.000033426 0.000013652 -0.000562925 9 1 0.000183720 0.000033658 0.000046381 10 1 0.000093597 0.000135274 -0.000178697 11 6 0.000012102 -0.000078622 0.000558444 12 1 -0.000002923 0.000140993 0.000197748 13 1 -0.000126393 0.000141007 -0.000034336 14 6 -0.000041099 0.000036969 -0.000266484 15 1 0.000260035 0.000120482 -0.000220411 16 1 -0.000023048 -0.000396047 0.000239482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877766 RMS 0.000269652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834600 RMS 0.000161509 Search for a local minimum. Step number 4 out of a maximum of 99 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 DE= -1.51D-04 DEPred=-1.68D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.4270D+00 6.5878D-01 Trust test= 8.97D-01 RLast= 2.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00314 0.00509 0.00948 0.00990 0.01424 Eigenvalues --- 0.03040 0.03347 0.04107 0.04509 0.04925 Eigenvalues --- 0.05222 0.05691 0.06044 0.07360 0.07819 Eigenvalues --- 0.08139 0.09082 0.09175 0.09236 0.11882 Eigenvalues --- 0.12027 0.15832 0.16000 0.18471 0.18776 Eigenvalues --- 0.21982 0.26683 0.27174 0.28172 0.28384 Eigenvalues --- 0.28470 0.36220 0.37128 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37256 Eigenvalues --- 0.37701 0.54062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.34625564D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92206 0.07794 Iteration 1 RMS(Cart)= 0.00155430 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 ClnCor: largest displacement from symmetrization is 4.18D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48898 0.00083 0.00026 0.00114 0.00139 2.49037 R2 2.03165 0.00004 0.00003 0.00000 0.00003 2.03168 R3 2.86280 0.00005 0.00032 -0.00010 0.00021 2.86301 R4 2.03165 0.00004 0.00003 0.00000 0.00003 2.03168 R5 2.86280 0.00005 0.00032 -0.00010 0.00021 2.86301 R6 2.05094 0.00028 -0.00015 0.00090 0.00075 2.05169 R7 2.05613 -0.00030 0.00009 -0.00103 -0.00094 2.05519 R8 2.91098 0.00032 0.00017 0.00089 0.00107 2.91205 R9 2.04871 0.00010 0.00004 0.00016 0.00021 2.04892 R10 2.05113 0.00005 0.00001 0.00001 0.00002 2.05115 R11 2.91128 -0.00043 0.00013 -0.00189 -0.00175 2.90952 R12 2.05113 0.00005 0.00001 0.00001 0.00002 2.05115 R13 2.04871 0.00010 0.00004 0.00016 0.00021 2.04892 R14 2.91098 0.00032 0.00017 0.00089 0.00107 2.91205 R15 2.05094 0.00028 -0.00015 0.00090 0.00075 2.05169 R16 2.05613 -0.00030 0.00009 -0.00103 -0.00094 2.05519 A1 2.09004 0.00008 0.00015 -0.00004 0.00011 2.09014 A2 2.15968 -0.00007 -0.00018 -0.00002 -0.00020 2.15948 A3 2.03347 -0.00001 0.00002 0.00008 0.00010 2.03356 A4 2.09004 0.00008 0.00015 -0.00004 0.00011 2.09014 A5 2.15968 -0.00007 -0.00018 -0.00002 -0.00020 2.15948 A6 2.03347 -0.00001 0.00002 0.00008 0.00010 2.03356 A7 1.90801 0.00018 0.00108 0.00100 0.00207 1.91008 A8 1.91079 -0.00024 -0.00096 -0.00235 -0.00331 1.90748 A9 1.94563 -0.00004 -0.00034 0.00053 0.00021 1.94584 A10 1.86559 -0.00001 0.00008 0.00012 0.00020 1.86578 A11 1.91983 -0.00006 0.00051 -0.00060 -0.00009 1.91974 A12 1.91225 0.00017 -0.00038 0.00127 0.00089 1.91315 A13 1.92039 0.00000 0.00015 -0.00081 -0.00066 1.91973 A14 1.90638 0.00009 0.00048 0.00163 0.00211 1.90849 A15 1.91848 0.00012 -0.00077 0.00090 0.00014 1.91863 A16 1.88159 0.00005 0.00016 0.00042 0.00058 1.88217 A17 1.93110 -0.00019 0.00025 -0.00190 -0.00166 1.92943 A18 1.90533 -0.00008 -0.00024 -0.00020 -0.00044 1.90488 A19 1.90533 -0.00008 -0.00024 -0.00020 -0.00044 1.90488 A20 1.93110 -0.00019 0.00025 -0.00190 -0.00166 1.92943 A21 1.91848 0.00012 -0.00077 0.00090 0.00014 1.91863 A22 1.88159 0.00005 0.00016 0.00042 0.00058 1.88217 A23 1.90638 0.00009 0.00048 0.00163 0.00211 1.90849 A24 1.92039 0.00000 0.00015 -0.00081 -0.00066 1.91973 A25 1.94563 -0.00004 -0.00034 0.00053 0.00021 1.94584 A26 1.90801 0.00018 0.00108 0.00100 0.00207 1.91008 A27 1.91079 -0.00024 -0.00096 -0.00235 -0.00331 1.90748 A28 1.91983 -0.00006 0.00051 -0.00060 -0.00009 1.91974 A29 1.91225 0.00017 -0.00038 0.00127 0.00089 1.91315 A30 1.86559 -0.00001 0.00008 0.00012 0.00020 1.86578 D1 0.02081 -0.00007 -0.00060 -0.00090 -0.00149 0.01932 D2 -3.12466 -0.00001 -0.00089 0.00379 0.00290 -3.12176 D3 -3.12466 -0.00001 -0.00089 0.00379 0.00290 -3.12176 D4 0.01305 0.00006 -0.00118 0.00848 0.00730 0.02035 D5 0.26537 -0.00011 0.00141 -0.00662 -0.00521 0.26015 D6 2.39167 -0.00009 0.00257 -0.00635 -0.00377 2.38790 D7 -1.85329 -0.00014 0.00273 -0.00698 -0.00424 -1.85753 D8 -2.87999 -0.00005 0.00113 -0.00208 -0.00095 -2.88094 D9 -0.75369 -0.00003 0.00229 -0.00180 0.00049 -0.75319 D10 1.28454 -0.00008 0.00245 -0.00243 0.00003 1.28456 D11 2.39167 -0.00009 0.00257 -0.00635 -0.00377 2.38790 D12 -1.85329 -0.00014 0.00273 -0.00698 -0.00424 -1.85753 D13 0.26537 -0.00011 0.00141 -0.00662 -0.00521 0.26015 D14 -0.75369 -0.00003 0.00229 -0.00180 0.00049 -0.75319 D15 1.28454 -0.00008 0.00245 -0.00243 0.00003 1.28456 D16 -2.87999 -0.00005 0.00113 -0.00208 -0.00095 -2.88094 D17 -2.93724 0.00015 -0.00180 0.00527 0.00347 -2.93377 D18 1.28372 0.00004 -0.00237 0.00426 0.00189 1.28561 D19 -0.80635 0.00000 -0.00191 0.00295 0.00105 -0.80531 D20 1.22650 -0.00001 -0.00330 0.00406 0.00076 1.22726 D21 -0.83573 -0.00012 -0.00387 0.00305 -0.00081 -0.83654 D22 -2.92581 -0.00016 -0.00340 0.00175 -0.00166 -2.92746 D23 -0.81943 -0.00006 -0.00347 0.00352 0.00004 -0.81939 D24 -2.88166 -0.00017 -0.00404 0.00251 -0.00153 -2.88319 D25 1.31145 -0.00021 -0.00358 0.00120 -0.00238 1.30907 D26 -0.99113 -0.00007 0.00229 -0.00421 -0.00192 -0.99306 D27 -3.05909 0.00003 0.00209 -0.00345 -0.00136 -3.06045 D28 1.09958 0.00007 0.00226 -0.00179 0.00047 1.10005 D29 1.13338 -0.00011 0.00212 -0.00587 -0.00376 1.12962 D30 -0.93458 -0.00001 0.00192 -0.00512 -0.00319 -0.93777 D31 -3.05909 0.00003 0.00209 -0.00345 -0.00136 -3.06045 D32 -3.08185 -0.00021 0.00231 -0.00663 -0.00432 -3.08617 D33 1.13338 -0.00011 0.00212 -0.00587 -0.00376 1.12962 D34 -0.99113 -0.00007 0.00229 -0.00421 -0.00192 -0.99306 D35 -0.80635 0.00000 -0.00191 0.00295 0.00105 -0.80531 D36 -2.92581 -0.00016 -0.00340 0.00175 -0.00166 -2.92746 D37 1.31145 -0.00021 -0.00358 0.00120 -0.00238 1.30907 D38 1.28372 0.00004 -0.00237 0.00426 0.00189 1.28561 D39 -0.83573 -0.00012 -0.00387 0.00305 -0.00081 -0.83654 D40 -2.88166 -0.00017 -0.00404 0.00251 -0.00153 -2.88319 D41 -2.93724 0.00015 -0.00180 0.00527 0.00347 -2.93377 D42 1.22650 -0.00001 -0.00330 0.00406 0.00076 1.22726 D43 -0.81943 -0.00006 -0.00347 0.00352 0.00004 -0.81939 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.004095 0.001800 NO RMS Displacement 0.001554 0.001200 NO Predicted change in Energy=-8.164365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273949 -0.236118 -0.720293 2 6 0 -1.671717 -0.192155 0.535321 3 1 0 -1.411443 -1.135941 -1.292386 4 1 0 -2.115073 -1.062079 0.985371 5 6 0 -1.545119 1.034527 1.415419 6 1 0 -2.461067 1.168264 1.982798 7 1 0 -0.746322 0.878310 2.136743 8 6 0 -1.251297 2.298089 0.583719 9 1 0 -0.959572 3.112532 1.237293 10 1 0 -2.151593 2.599873 0.057850 11 6 0 -0.141603 2.004641 -0.442437 12 1 0 0.741011 1.648981 0.079717 13 1 0 0.130327 2.907555 -0.977580 14 6 0 -0.616410 0.926326 -1.435634 15 1 0 0.224153 0.562904 -2.018852 16 1 0 -1.323336 1.362458 -2.137655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317846 0.000000 3 H 1.075117 2.073400 0.000000 4 H 2.073400 1.075117 2.385105 0.000000 5 C 2.499868 1.515041 3.472897 2.214847 0.000000 6 H 3.269287 2.137522 4.139795 2.467590 1.085709 7 H 3.111751 2.137008 4.032185 2.638985 1.087561 8 C 2.850117 2.525948 3.916374 3.492587 1.540988 9 H 3.891585 3.452661 4.965178 4.338896 2.166263 10 H 3.068976 2.872921 4.040701 3.777766 2.158960 11 C 2.525948 2.850117 3.492587 3.916374 2.522420 12 H 2.872921 3.068976 3.777766 4.040701 2.718095 13 H 3.452661 3.891585 4.338896 4.965178 3.470129 14 C 1.515041 2.499868 2.214847 3.472897 3.000452 15 H 2.137522 3.269287 2.467590 4.139795 3.891911 16 H 2.137008 3.111751 2.638985 4.032185 3.575061 6 7 8 9 10 6 H 0.000000 7 H 1.745888 0.000000 8 C 2.167365 2.163944 0.000000 9 H 2.567186 2.417899 1.084241 0.000000 10 H 2.418822 3.043084 1.085424 1.753516 0.000000 11 C 3.458497 2.878624 1.539652 2.172093 2.155144 12 H 3.755810 2.652819 2.155144 2.524667 3.044968 13 H 4.301662 3.819078 2.172093 2.477006 2.524667 14 C 3.891911 3.575061 2.522420 3.470129 2.718095 15 H 4.856961 4.279051 3.458497 4.301662 3.755810 16 H 4.279051 4.340256 2.878624 3.819078 2.652819 11 12 13 14 15 11 C 0.000000 12 H 1.085424 0.000000 13 H 1.084241 1.753516 0.000000 14 C 1.540988 2.158960 2.166263 0.000000 15 H 2.167365 2.418822 2.567186 1.085709 0.000000 16 H 2.163944 3.043084 2.417899 1.087561 1.745888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121955 -0.647539 1.304783 2 6 0 0.121955 0.647539 1.304783 3 1 0 -0.229574 -1.170247 2.238095 4 1 0 0.229574 1.170247 2.238095 5 6 0 0.265053 1.476626 0.044828 6 1 0 -0.270255 2.413396 0.165958 7 1 0 1.312818 1.727994 -0.102790 8 6 0 -0.265053 0.722758 -1.190208 9 1 0 0.034653 1.238018 -2.095891 10 1 0 -1.349943 0.703997 -1.161795 11 6 0 0.265053 -0.722758 -1.190208 12 1 0 1.349943 -0.703997 -1.161795 13 1 0 -0.034653 -1.238018 -2.095891 14 6 0 -0.265053 -1.476626 0.044828 15 1 0 0.270255 -2.413396 0.165958 16 1 0 -1.312818 -1.727994 -0.102790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7275205 4.5665278 2.5655241 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1500147546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 4.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-2 cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000211 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.729151462 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000202674 -0.000084257 0.000286403 2 6 -0.000201485 0.000087877 -0.000286154 3 1 -0.000017078 -0.000000644 -0.000031745 4 1 0.000012099 -0.000014526 0.000030699 5 6 0.000015675 -0.000048259 0.000007364 6 1 0.000036651 -0.000005243 -0.000019924 7 1 0.000051417 0.000063537 0.000076598 8 6 -0.000001748 -0.000056953 -0.000033077 9 1 -0.000014229 0.000035862 0.000053179 10 1 -0.000014785 -0.000014131 0.000026900 11 6 -0.000033542 -0.000050569 0.000025662 12 1 0.000004679 -0.000016662 -0.000029024 13 1 0.000034798 0.000026808 -0.000048857 14 6 -0.000040815 -0.000028338 -0.000012646 15 1 -0.000033458 0.000014974 0.000020595 16 1 -0.000000853 0.000090524 -0.000065974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286403 RMS 0.000081201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138840 RMS 0.000032180 Search for a local minimum. Step number 5 out of a maximum of 99 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 DE= -6.38D-06 DEPred=-8.16D-06 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.4270D+00 5.8347D-02 Trust test= 7.82D-01 RLast= 1.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00313 0.00524 0.00948 0.01041 0.01444 Eigenvalues --- 0.03043 0.03584 0.04102 0.04513 0.04922 Eigenvalues --- 0.05228 0.05691 0.06068 0.07345 0.07820 Eigenvalues --- 0.08284 0.09087 0.09239 0.09311 0.12026 Eigenvalues --- 0.12068 0.15812 0.16000 0.18481 0.18730 Eigenvalues --- 0.21983 0.26669 0.27173 0.28030 0.28379 Eigenvalues --- 0.28470 0.36357 0.37164 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37412 Eigenvalues --- 0.37741 0.54617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.62441622D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79834 0.18575 0.01591 Iteration 1 RMS(Cart)= 0.00041422 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 1.20D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49037 -0.00014 -0.00023 0.00008 -0.00014 2.49022 R2 2.03168 0.00002 0.00000 0.00006 0.00006 2.03173 R3 2.86301 0.00003 0.00002 0.00007 0.00009 2.86310 R4 2.03168 0.00002 0.00000 0.00006 0.00006 2.03173 R5 2.86301 0.00003 0.00002 0.00007 0.00009 2.86310 R6 2.05169 -0.00004 -0.00018 0.00010 -0.00008 2.05161 R7 2.05519 0.00008 0.00021 -0.00003 0.00018 2.05537 R8 2.91205 -0.00004 -0.00018 0.00011 -0.00007 2.91198 R9 2.04892 0.00006 -0.00003 0.00017 0.00014 2.04905 R10 2.05115 0.00000 0.00000 0.00001 0.00001 2.05116 R11 2.90952 0.00003 0.00038 -0.00029 0.00009 2.90961 R12 2.05115 0.00000 0.00000 0.00001 0.00001 2.05116 R13 2.04892 0.00006 -0.00003 0.00017 0.00014 2.04905 R14 2.91205 -0.00004 -0.00018 0.00011 -0.00007 2.91198 R15 2.05169 -0.00004 -0.00018 0.00010 -0.00008 2.05161 R16 2.05519 0.00008 0.00021 -0.00003 0.00018 2.05537 A1 2.09014 0.00001 0.00001 0.00012 0.00013 2.09027 A2 2.15948 0.00002 0.00000 0.00001 0.00002 2.15950 A3 2.03356 -0.00003 -0.00002 -0.00013 -0.00015 2.03341 A4 2.09014 0.00001 0.00001 0.00012 0.00013 2.09027 A5 2.15948 0.00002 0.00000 0.00001 0.00002 2.15950 A6 2.03356 -0.00003 -0.00002 -0.00013 -0.00015 2.03341 A7 1.91008 0.00000 -0.00020 0.00026 0.00006 1.91014 A8 1.90748 0.00006 0.00047 0.00004 0.00051 1.90799 A9 1.94584 -0.00003 -0.00011 -0.00007 -0.00017 1.94566 A10 1.86578 -0.00001 -0.00002 -0.00011 -0.00014 1.86565 A11 1.91974 0.00000 0.00012 -0.00025 -0.00012 1.91962 A12 1.91315 -0.00002 -0.00026 0.00013 -0.00013 1.91302 A13 1.91973 -0.00002 0.00016 -0.00028 -0.00011 1.91962 A14 1.90849 -0.00001 -0.00033 0.00021 -0.00011 1.90838 A15 1.91863 0.00000 -0.00019 0.00017 -0.00001 1.91862 A16 1.88217 0.00000 -0.00008 0.00003 -0.00005 1.88211 A17 1.92943 0.00003 0.00039 -0.00019 0.00019 1.92963 A18 1.90488 0.00001 0.00004 0.00005 0.00009 1.90498 A19 1.90488 0.00001 0.00004 0.00005 0.00009 1.90498 A20 1.92943 0.00003 0.00039 -0.00019 0.00019 1.92963 A21 1.91863 0.00000 -0.00019 0.00017 -0.00001 1.91862 A22 1.88217 0.00000 -0.00008 0.00003 -0.00005 1.88211 A23 1.90849 -0.00001 -0.00033 0.00021 -0.00011 1.90838 A24 1.91973 -0.00002 0.00016 -0.00028 -0.00011 1.91962 A25 1.94584 -0.00003 -0.00011 -0.00007 -0.00017 1.94566 A26 1.91008 0.00000 -0.00020 0.00026 0.00006 1.91014 A27 1.90748 0.00006 0.00047 0.00004 0.00051 1.90799 A28 1.91974 0.00000 0.00012 -0.00025 -0.00012 1.91962 A29 1.91315 -0.00002 -0.00026 0.00013 -0.00013 1.91302 A30 1.86578 -0.00001 -0.00002 -0.00011 -0.00014 1.86565 D1 0.01932 0.00004 0.00018 0.00215 0.00233 0.02165 D2 -3.12176 -0.00001 -0.00077 0.00010 -0.00066 -3.12242 D3 -3.12176 -0.00001 -0.00077 0.00010 -0.00066 -3.12242 D4 0.02035 -0.00006 -0.00171 -0.00194 -0.00365 0.01670 D5 0.26015 0.00004 0.00134 0.00122 0.00256 0.26271 D6 2.38790 0.00003 0.00129 0.00104 0.00233 2.39022 D7 -1.85753 0.00005 0.00141 0.00107 0.00249 -1.85504 D8 -2.88094 0.00000 0.00042 -0.00077 -0.00034 -2.88128 D9 -0.75319 -0.00002 0.00037 -0.00094 -0.00057 -0.75377 D10 1.28456 0.00000 0.00050 -0.00091 -0.00041 1.28415 D11 2.38790 0.00003 0.00129 0.00104 0.00233 2.39022 D12 -1.85753 0.00005 0.00141 0.00107 0.00249 -1.85504 D13 0.26015 0.00004 0.00134 0.00122 0.00256 0.26271 D14 -0.75319 -0.00002 0.00037 -0.00094 -0.00057 -0.75377 D15 1.28456 0.00000 0.00050 -0.00091 -0.00041 1.28415 D16 -2.88094 0.00000 0.00042 -0.00077 -0.00034 -2.88128 D17 -2.93377 -0.00003 -0.00107 0.00021 -0.00086 -2.93463 D18 1.28561 0.00000 -0.00087 0.00020 -0.00066 1.28495 D19 -0.80531 -0.00001 -0.00060 -0.00010 -0.00070 -0.80601 D20 1.22726 -0.00001 -0.00083 0.00009 -0.00073 1.22652 D21 -0.83654 0.00001 -0.00063 0.00009 -0.00053 -0.83708 D22 -2.92746 0.00001 -0.00036 -0.00021 -0.00057 -2.92804 D23 -0.81939 0.00001 -0.00072 0.00030 -0.00042 -0.81981 D24 -2.88319 0.00004 -0.00052 0.00030 -0.00022 -2.88341 D25 1.30907 0.00004 -0.00025 0.00000 -0.00026 1.30882 D26 -0.99306 0.00002 0.00085 -0.00075 0.00010 -0.99295 D27 -3.06045 0.00000 0.00070 -0.00070 0.00000 -3.06045 D28 1.10005 0.00001 0.00037 -0.00035 0.00002 1.10007 D29 1.12962 0.00001 0.00119 -0.00111 0.00008 1.12971 D30 -0.93777 -0.00001 0.00104 -0.00106 -0.00002 -0.93779 D31 -3.06045 0.00000 0.00070 -0.00070 0.00000 -3.06045 D32 -3.08617 0.00003 0.00134 -0.00115 0.00019 -3.08598 D33 1.12962 0.00001 0.00119 -0.00111 0.00008 1.12971 D34 -0.99306 0.00002 0.00085 -0.00075 0.00010 -0.99295 D35 -0.80531 -0.00001 -0.00060 -0.00010 -0.00070 -0.80601 D36 -2.92746 0.00001 -0.00036 -0.00021 -0.00057 -2.92804 D37 1.30907 0.00004 -0.00025 0.00000 -0.00026 1.30882 D38 1.28561 0.00000 -0.00087 0.00020 -0.00066 1.28495 D39 -0.83654 0.00001 -0.00063 0.00009 -0.00053 -0.83708 D40 -2.88319 0.00004 -0.00052 0.00030 -0.00022 -2.88341 D41 -2.93377 -0.00003 -0.00107 0.00021 -0.00086 -2.93463 D42 1.22726 -0.00001 -0.00083 0.00009 -0.00073 1.22652 D43 -0.81939 0.00001 -0.00072 0.00030 -0.00042 -0.81981 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-5.881071D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3178 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0751 -DE/DX = 0.0 ! ! R3 R(1,14) 1.515 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0751 -DE/DX = 0.0 ! ! R5 R(2,5) 1.515 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0857 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0876 -DE/DX = 0.0001 ! ! R8 R(5,8) 1.541 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0842 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.0854 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5397 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0001 ! ! R14 R(11,14) 1.541 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0876 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.7564 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.7289 -DE/DX = 0.0 ! ! A3 A(3,1,14) 116.5146 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7564 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.7289 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.5146 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4397 -DE/DX = 0.0 ! ! A8 A(2,5,7) 109.2906 -DE/DX = 0.0001 ! ! A9 A(2,5,8) 111.4882 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.9016 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.993 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.6153 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.9923 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.3484 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.9292 -DE/DX = 0.0 ! ! A16 A(9,8,10) 107.8402 -DE/DX = 0.0 ! ! A17 A(9,8,11) 110.5484 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.1417 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.1417 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.5484 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9292 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.8402 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.3484 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.9923 -DE/DX = 0.0 ! ! A25 A(1,14,11) 111.4882 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.4397 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.2906 -DE/DX = 0.0001 ! ! A28 A(11,14,15) 109.993 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6153 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.9016 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 1.107 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -178.8634 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -178.8634 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) 1.1662 -DE/DX = -0.0001 ! ! D5 D(2,1,14,11) 14.9056 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 136.8165 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -106.4287 -DE/DX = 0.0001 ! ! D8 D(3,1,14,11) -165.0657 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -43.1548 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 73.6 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 136.8165 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -106.4287 -DE/DX = 0.0001 ! ! D13 D(1,2,5,8) 14.9056 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -43.1548 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 73.6 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) -165.0657 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -168.0928 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 73.66 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) -46.1407 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 70.3168 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) -47.9304 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -167.7312 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -46.9476 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -165.1948 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 75.0044 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -56.898 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) -175.3509 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 63.0285 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 64.7226 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -53.7303 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -175.3509 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -176.8244 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 64.7226 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -56.898 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -46.1407 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -167.7312 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 75.0044 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 73.66 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -47.9304 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -165.1948 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -168.0928 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.3168 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -46.9476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273949 -0.236118 -0.720293 2 6 0 -1.671717 -0.192155 0.535321 3 1 0 -1.411443 -1.135941 -1.292386 4 1 0 -2.115073 -1.062079 0.985371 5 6 0 -1.545119 1.034527 1.415419 6 1 0 -2.461067 1.168264 1.982798 7 1 0 -0.746322 0.878310 2.136743 8 6 0 -1.251297 2.298089 0.583719 9 1 0 -0.959572 3.112532 1.237293 10 1 0 -2.151593 2.599873 0.057850 11 6 0 -0.141603 2.004641 -0.442437 12 1 0 0.741011 1.648981 0.079717 13 1 0 0.130327 2.907555 -0.977580 14 6 0 -0.616410 0.926326 -1.435634 15 1 0 0.224153 0.562904 -2.018852 16 1 0 -1.323336 1.362458 -2.137655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317846 0.000000 3 H 1.075117 2.073400 0.000000 4 H 2.073400 1.075117 2.385105 0.000000 5 C 2.499868 1.515041 3.472897 2.214847 0.000000 6 H 3.269287 2.137522 4.139795 2.467590 1.085709 7 H 3.111751 2.137008 4.032185 2.638985 1.087561 8 C 2.850117 2.525948 3.916374 3.492587 1.540988 9 H 3.891585 3.452661 4.965178 4.338896 2.166263 10 H 3.068976 2.872921 4.040701 3.777766 2.158960 11 C 2.525948 2.850117 3.492587 3.916374 2.522420 12 H 2.872921 3.068976 3.777766 4.040701 2.718095 13 H 3.452661 3.891585 4.338896 4.965178 3.470129 14 C 1.515041 2.499868 2.214847 3.472897 3.000452 15 H 2.137522 3.269287 2.467590 4.139795 3.891911 16 H 2.137008 3.111751 2.638985 4.032185 3.575061 6 7 8 9 10 6 H 0.000000 7 H 1.745888 0.000000 8 C 2.167365 2.163944 0.000000 9 H 2.567186 2.417899 1.084241 0.000000 10 H 2.418822 3.043084 1.085424 1.753516 0.000000 11 C 3.458497 2.878624 1.539652 2.172093 2.155144 12 H 3.755810 2.652819 2.155144 2.524667 3.044968 13 H 4.301662 3.819078 2.172093 2.477006 2.524667 14 C 3.891911 3.575061 2.522420 3.470129 2.718095 15 H 4.856961 4.279051 3.458497 4.301662 3.755810 16 H 4.279051 4.340256 2.878624 3.819078 2.652819 11 12 13 14 15 11 C 0.000000 12 H 1.085424 0.000000 13 H 1.084241 1.753516 0.000000 14 C 1.540988 2.158960 2.166263 0.000000 15 H 2.167365 2.418822 2.567186 1.085709 0.000000 16 H 2.163944 3.043084 2.417899 1.087561 1.745888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121955 -0.647539 1.304783 2 6 0 0.121955 0.647539 1.304783 3 1 0 -0.229574 -1.170247 2.238095 4 1 0 0.229574 1.170247 2.238095 5 6 0 0.265053 1.476626 0.044828 6 1 0 -0.270255 2.413396 0.165958 7 1 0 1.312818 1.727994 -0.102790 8 6 0 -0.265053 0.722758 -1.190208 9 1 0 0.034653 1.238018 -2.095891 10 1 0 -1.349943 0.703997 -1.161795 11 6 0 0.265053 -0.722758 -1.190208 12 1 0 1.349943 -0.703997 -1.161795 13 1 0 -0.034653 -1.238018 -2.095891 14 6 0 -0.265053 -1.476626 0.044828 15 1 0 0.270255 -2.413396 0.165958 16 1 0 -1.312818 -1.727994 -0.102790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7275205 4.5665278 2.5655241 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16128 -11.16115 -11.16074 -11.16073 -11.15779 Alpha occ. eigenvalues -- -11.15762 -1.11972 -1.00775 -1.00101 -0.85002 Alpha occ. eigenvalues -- -0.81643 -0.69988 -0.67174 -0.61480 -0.58558 Alpha occ. eigenvalues -- -0.56906 -0.53574 -0.53002 -0.52002 -0.46244 Alpha occ. eigenvalues -- -0.44373 -0.42797 -0.34253 Alpha virt. eigenvalues -- 0.19872 0.26272 0.30703 0.31942 0.32181 Alpha virt. eigenvalues -- 0.35107 0.35136 0.36032 0.36932 0.38217 Alpha virt. eigenvalues -- 0.38612 0.42799 0.43207 0.45355 0.46165 Alpha virt. eigenvalues -- 0.57378 0.68339 0.89369 0.90644 0.95404 Alpha virt. eigenvalues -- 0.99430 1.01656 1.03260 1.05097 1.05594 Alpha virt. eigenvalues -- 1.07972 1.10857 1.10914 1.14857 1.19549 Alpha virt. eigenvalues -- 1.22259 1.28006 1.29654 1.33868 1.35977 Alpha virt. eigenvalues -- 1.38124 1.39240 1.39408 1.43099 1.43215 Alpha virt. eigenvalues -- 1.44959 1.45643 1.54840 1.61588 1.72691 Alpha virt. eigenvalues -- 1.74085 2.01834 2.08839 2.39264 2.57828 Alpha virt. eigenvalues -- 2.60741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287954 0.539711 0.406080 -0.043589 -0.078501 0.002389 2 C 0.539711 5.287954 -0.043589 0.406080 0.266523 -0.047397 3 H 0.406080 -0.043589 0.454721 -0.002320 0.002443 -0.000048 4 H -0.043589 0.406080 -0.002320 0.454721 -0.035291 -0.001844 5 C -0.078501 0.266523 0.002443 -0.035291 5.441718 0.392002 6 H 0.002389 -0.047397 -0.000048 -0.001844 0.392002 0.505282 7 H 0.000127 -0.049870 -0.000067 0.000231 0.381805 -0.027359 8 C 0.001538 -0.080253 -0.000023 0.002104 0.256557 -0.038906 9 H -0.000430 0.003992 0.000002 -0.000022 -0.041906 -0.001138 10 H 0.001259 0.000586 -0.000038 -0.000056 -0.047239 -0.002516 11 C -0.080253 0.001538 0.002104 -0.000023 -0.089052 0.003725 12 H 0.000586 0.001259 -0.000056 -0.000038 -0.001919 0.000024 13 H 0.003992 -0.000430 -0.000022 0.000002 0.003652 -0.000036 14 C 0.266523 -0.078501 -0.035291 0.002443 -0.001038 -0.000223 15 H -0.047397 0.002389 -0.001844 -0.000048 -0.000223 -0.000001 16 H -0.049870 0.000127 0.000231 -0.000067 0.000494 0.000026 7 8 9 10 11 12 1 C 0.000127 0.001538 -0.000430 0.001259 -0.080253 0.000586 2 C -0.049870 -0.080253 0.003992 0.000586 0.001538 0.001259 3 H -0.000067 -0.000023 0.000002 -0.000038 0.002104 -0.000056 4 H 0.000231 0.002104 -0.000022 -0.000056 -0.000023 -0.000038 5 C 0.381805 0.256557 -0.041906 -0.047239 -0.089052 -0.001919 6 H -0.027359 -0.038906 -0.001138 -0.002516 0.003725 0.000024 7 H 0.516521 -0.041692 -0.002122 0.003118 -0.001069 0.001619 8 C -0.041692 5.450909 0.394936 0.387565 0.252716 -0.047649 9 H -0.002122 0.394936 0.503415 -0.024760 -0.040432 -0.001425 10 H 0.003118 0.387565 -0.024760 0.517368 -0.047649 0.003353 11 C -0.001069 0.252716 -0.040432 -0.047649 5.450909 0.387565 12 H 0.001619 -0.047649 -0.001425 0.003353 0.387565 0.517368 13 H -0.000092 -0.040432 -0.001943 -0.001425 0.394936 -0.024760 14 C 0.000494 -0.089052 0.003652 -0.001919 0.256557 -0.047239 15 H 0.000026 0.003725 -0.000036 0.000024 -0.038906 -0.002516 16 H -0.000031 -0.001069 -0.000092 0.001619 -0.041692 0.003118 13 14 15 16 1 C 0.003992 0.266523 -0.047397 -0.049870 2 C -0.000430 -0.078501 0.002389 0.000127 3 H -0.000022 -0.035291 -0.001844 0.000231 4 H 0.000002 0.002443 -0.000048 -0.000067 5 C 0.003652 -0.001038 -0.000223 0.000494 6 H -0.000036 -0.000223 -0.000001 0.000026 7 H -0.000092 0.000494 0.000026 -0.000031 8 C -0.040432 -0.089052 0.003725 -0.001069 9 H -0.001943 0.003652 -0.000036 -0.000092 10 H -0.001425 -0.001919 0.000024 0.001619 11 C 0.394936 0.256557 -0.038906 -0.041692 12 H -0.024760 -0.047239 -0.002516 0.003118 13 H 0.503415 -0.041906 -0.001138 -0.002122 14 C -0.041906 5.441718 0.392002 0.381805 15 H -0.001138 0.392002 0.505282 -0.027359 16 H -0.002122 0.381805 -0.027359 0.516521 Mulliken charges: 1 1 C -0.210119 2 C -0.210119 3 H 0.217718 4 H 0.217718 5 C -0.450025 6 H 0.216019 7 H 0.218360 8 C -0.410972 9 H 0.208308 10 H 0.210710 11 C -0.410972 12 H 0.210710 13 H 0.208308 14 C -0.450025 15 H 0.216019 16 H 0.218360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007599 2 C 0.007599 5 C -0.015646 8 C 0.008046 11 C 0.008046 14 C -0.015646 Electronic spatial extent (au): = 550.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2009 Tot= 0.2009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1542 YY= -37.5057 ZZ= -38.2213 XY= 0.5757 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5271 YY= 1.1213 ZZ= 0.4058 XY= 0.5757 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.7882 XYY= 0.0000 XXY= 0.0000 XXZ= -2.8410 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.7757 XYZ= 0.2528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.5419 YYYY= -339.0699 ZZZZ= -315.1976 XXXY= -11.4436 XXXZ= 0.0000 YYYX= -15.8388 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.5843 XXZZ= -73.9869 YYZZ= -107.1779 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.4242 N-N= 2.371500147546D+02 E-N=-1.012826905384D+03 KE= 2.313841263971D+02 Symmetry A KE= 1.172518183680D+02 Symmetry B KE= 1.141323080291D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C6H10|CYK13|15-Oct-2015| 0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||3-1- 2 cyclohexene||0,1|C,-1.2739489536,-0.2361182718,-0.7202929409|C,-1.67 17167195,-0.1921549471,0.5353210172|H,-1.4114427799,-1.135941406,-1.29 23860595|H,-2.115072747,-1.0620787597,0.9853707418|C,-1.5451189849,1.0 345274189,1.4154189177|H,-2.4610670164,1.168263966,1.9827975528|H,-0.7 463218832,0.8783096735,2.1367427222|C,-1.2512965469,2.2980894222,0.583 7193123|H,-0.9595718605,3.112532054,1.2372930184|H,-2.1515931813,2.599 872668,0.0578503501|C,-0.1416032233,2.0046409003,-0.4424368355|H,0.741 0106078,1.6489812752,0.0797167616|H,0.1303270148,2.9075553018,-0.97758 00047|C,-0.616409675,0.9263263898,-1.4356344214|H,0.2241528815,0.56290 36113,-2.0188524325|H,-1.3233359571,1.3624583015,-2.1376550849||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.7291515|RMSD=7.217e-009|RMSF=8.12 0e-005|Dipole=0.0245964,0.0749409,0.005168|Quadrupole=-0.9025241,0.149 0093,0.7535148,0.4334978,-0.5548026,0.1509343|PG=C02 [X(C6H10)]||@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:59:33 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-2 cyclohexene.chk" ----------------- 3-1-2 cyclohexene ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2739489536,-0.2361182718,-0.7202929409 C,0,-1.6717167195,-0.1921549471,0.5353210172 H,0,-1.4114427799,-1.135941406,-1.2923860595 H,0,-2.115072747,-1.0620787597,0.9853707418 C,0,-1.5451189849,1.0345274189,1.4154189177 H,0,-2.4610670164,1.168263966,1.9827975528 H,0,-0.7463218832,0.8783096735,2.1367427222 C,0,-1.2512965469,2.2980894222,0.5837193123 H,0,-0.9595718605,3.112532054,1.2372930184 H,0,-2.1515931813,2.599872668,0.0578503501 C,0,-0.1416032233,2.0046409003,-0.4424368355 H,0,0.7410106078,1.6489812752,0.0797167616 H,0,0.1303270148,2.9075553018,-0.9775800047 C,0,-0.616409675,0.9263263898,-1.4356344214 H,0,0.2241528815,0.5629036113,-2.0188524325 H,0,-1.3233359571,1.3624583015,-2.1376550849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3178 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0751 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.515 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0751 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.515 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0857 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0876 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.541 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0842 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5397 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.541 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7564 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.7289 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 116.5146 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.7564 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.7289 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.5146 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4397 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 109.2906 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 111.4882 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.9016 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.993 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.6153 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 109.9923 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.3484 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 109.9292 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 107.8402 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 110.5484 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.1417 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.1417 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.5484 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9292 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 107.8402 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.3484 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.9923 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 111.4882 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.4397 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.2906 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.993 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6153 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.9016 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 1.107 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -178.8634 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -178.8634 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) 1.1662 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) 14.9056 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 136.8165 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -106.4287 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) -165.0657 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -43.1548 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 73.6 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 136.8165 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -106.4287 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 14.9056 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -43.1548 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) 73.6 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,8) -165.0657 calculate D2E/DX2 analytically ! ! D17 D(2,5,8,9) -168.0928 calculate D2E/DX2 analytically ! ! D18 D(2,5,8,10) 73.66 calculate D2E/DX2 analytically ! ! D19 D(2,5,8,11) -46.1407 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 70.3168 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) -47.9304 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -167.7312 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) -46.9476 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -165.1948 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 75.0044 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -56.898 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) -175.3509 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) 63.0285 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 64.7226 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -53.7303 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -175.3509 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -176.8244 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 64.7226 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -56.898 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -46.1407 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -167.7312 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 75.0044 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 73.66 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -47.9304 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -165.1948 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -168.0928 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 70.3168 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -46.9476 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 -1.273949 -0.236118 -0.720293 2 6 0 -1.671717 -0.192155 0.535321 3 1 0 -1.411443 -1.135941 -1.292386 4 1 0 -2.115073 -1.062079 0.985371 5 6 0 -1.545119 1.034527 1.415419 6 1 0 -2.461067 1.168264 1.982798 7 1 0 -0.746322 0.878310 2.136743 8 6 0 -1.251297 2.298089 0.583719 9 1 0 -0.959572 3.112532 1.237293 10 1 0 -2.151593 2.599873 0.057850 11 6 0 -0.141603 2.004641 -0.442437 12 1 0 0.741011 1.648981 0.079717 13 1 0 0.130327 2.907555 -0.977580 14 6 0 -0.616410 0.926326 -1.435634 15 1 0 0.224153 0.562904 -2.018852 16 1 0 -1.323336 1.362458 -2.137655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317846 0.000000 3 H 1.075117 2.073400 0.000000 4 H 2.073400 1.075117 2.385105 0.000000 5 C 2.499868 1.515041 3.472897 2.214847 0.000000 6 H 3.269287 2.137522 4.139795 2.467590 1.085709 7 H 3.111751 2.137008 4.032185 2.638985 1.087561 8 C 2.850117 2.525948 3.916374 3.492587 1.540988 9 H 3.891585 3.452661 4.965178 4.338896 2.166263 10 H 3.068976 2.872921 4.040701 3.777766 2.158960 11 C 2.525948 2.850117 3.492587 3.916374 2.522420 12 H 2.872921 3.068976 3.777766 4.040701 2.718095 13 H 3.452661 3.891585 4.338896 4.965178 3.470129 14 C 1.515041 2.499868 2.214847 3.472897 3.000452 15 H 2.137522 3.269287 2.467590 4.139795 3.891911 16 H 2.137008 3.111751 2.638985 4.032185 3.575061 6 7 8 9 10 6 H 0.000000 7 H 1.745888 0.000000 8 C 2.167365 2.163944 0.000000 9 H 2.567186 2.417899 1.084241 0.000000 10 H 2.418822 3.043084 1.085424 1.753516 0.000000 11 C 3.458497 2.878624 1.539652 2.172093 2.155144 12 H 3.755810 2.652819 2.155144 2.524667 3.044968 13 H 4.301662 3.819078 2.172093 2.477006 2.524667 14 C 3.891911 3.575061 2.522420 3.470129 2.718095 15 H 4.856961 4.279051 3.458497 4.301662 3.755810 16 H 4.279051 4.340256 2.878624 3.819078 2.652819 11 12 13 14 15 11 C 0.000000 12 H 1.085424 0.000000 13 H 1.084241 1.753516 0.000000 14 C 1.540988 2.158960 2.166263 0.000000 15 H 2.167365 2.418822 2.567186 1.085709 0.000000 16 H 2.163944 3.043084 2.417899 1.087561 1.745888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121955 -0.647539 1.304783 2 6 0 0.121955 0.647539 1.304783 3 1 0 -0.229574 -1.170247 2.238095 4 1 0 0.229574 1.170247 2.238095 5 6 0 0.265053 1.476626 0.044828 6 1 0 -0.270255 2.413396 0.165958 7 1 0 1.312818 1.727994 -0.102790 8 6 0 -0.265053 0.722758 -1.190208 9 1 0 0.034653 1.238018 -2.095891 10 1 0 -1.349943 0.703997 -1.161795 11 6 0 0.265053 -0.722758 -1.190208 12 1 0 1.349943 -0.703997 -1.161795 13 1 0 -0.034653 -1.238018 -2.095891 14 6 0 -0.265053 -1.476626 0.044828 15 1 0 0.270255 -2.413396 0.165958 16 1 0 -1.312818 -1.727994 -0.102790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7275205 4.5665278 2.5655241 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1500147546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 4.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-1-2 cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.729151462 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0015 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 symmetry-blocked form, NReq=5785819. 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= 1.83D+01 2.56D+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= 1.14D+00 2.13D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 9.13D-02 9.58D-02. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 2.84D-03 1.25D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.51D-05 1.64D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.80D-06 4.96D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.66D-08 7.41D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-09 1.36D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.63D-11 1.70D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.45D-12 5.98D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D-13 7.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.69D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-02 5.41D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.29D-03 1.48D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.24D-05 1.39D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.67D-07 1.54D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.54D-09 1.42D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.77D-11 1.15D-06. 20 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.79D-13 8.39D-08. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.02D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 166 with 27 vectors. Isotropic polarizability for W= 0.000000 54.63 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) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16128 -11.16115 -11.16074 -11.16073 -11.15779 Alpha occ. eigenvalues -- -11.15762 -1.11972 -1.00775 -1.00101 -0.85002 Alpha occ. eigenvalues -- -0.81643 -0.69988 -0.67174 -0.61480 -0.58558 Alpha occ. eigenvalues -- -0.56906 -0.53574 -0.53002 -0.52002 -0.46244 Alpha occ. eigenvalues -- -0.44373 -0.42797 -0.34253 Alpha virt. eigenvalues -- 0.19872 0.26272 0.30703 0.31942 0.32181 Alpha virt. eigenvalues -- 0.35107 0.35136 0.36032 0.36932 0.38217 Alpha virt. eigenvalues -- 0.38612 0.42799 0.43207 0.45355 0.46165 Alpha virt. eigenvalues -- 0.57378 0.68339 0.89369 0.90644 0.95404 Alpha virt. eigenvalues -- 0.99430 1.01656 1.03260 1.05097 1.05594 Alpha virt. eigenvalues -- 1.07972 1.10857 1.10914 1.14857 1.19549 Alpha virt. eigenvalues -- 1.22259 1.28006 1.29654 1.33868 1.35977 Alpha virt. eigenvalues -- 1.38124 1.39240 1.39408 1.43099 1.43215 Alpha virt. eigenvalues -- 1.44959 1.45643 1.54840 1.61588 1.72691 Alpha virt. eigenvalues -- 1.74085 2.01834 2.08839 2.39264 2.57828 Alpha virt. eigenvalues -- 2.60741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287954 0.539711 0.406080 -0.043589 -0.078501 0.002389 2 C 0.539711 5.287954 -0.043589 0.406080 0.266523 -0.047397 3 H 0.406080 -0.043589 0.454721 -0.002320 0.002443 -0.000048 4 H -0.043589 0.406080 -0.002320 0.454721 -0.035291 -0.001844 5 C -0.078501 0.266523 0.002443 -0.035291 5.441718 0.392002 6 H 0.002389 -0.047397 -0.000048 -0.001844 0.392002 0.505282 7 H 0.000127 -0.049870 -0.000067 0.000231 0.381805 -0.027359 8 C 0.001538 -0.080253 -0.000023 0.002104 0.256557 -0.038906 9 H -0.000430 0.003992 0.000002 -0.000022 -0.041906 -0.001138 10 H 0.001259 0.000586 -0.000038 -0.000056 -0.047239 -0.002516 11 C -0.080253 0.001538 0.002104 -0.000023 -0.089052 0.003725 12 H 0.000586 0.001259 -0.000056 -0.000038 -0.001919 0.000024 13 H 0.003992 -0.000430 -0.000022 0.000002 0.003652 -0.000036 14 C 0.266523 -0.078501 -0.035291 0.002443 -0.001038 -0.000223 15 H -0.047397 0.002389 -0.001844 -0.000048 -0.000223 -0.000001 16 H -0.049870 0.000127 0.000231 -0.000067 0.000494 0.000026 7 8 9 10 11 12 1 C 0.000127 0.001538 -0.000430 0.001259 -0.080253 0.000586 2 C -0.049870 -0.080253 0.003992 0.000586 0.001538 0.001259 3 H -0.000067 -0.000023 0.000002 -0.000038 0.002104 -0.000056 4 H 0.000231 0.002104 -0.000022 -0.000056 -0.000023 -0.000038 5 C 0.381805 0.256557 -0.041906 -0.047239 -0.089052 -0.001919 6 H -0.027359 -0.038906 -0.001138 -0.002516 0.003725 0.000024 7 H 0.516521 -0.041692 -0.002122 0.003118 -0.001069 0.001619 8 C -0.041692 5.450909 0.394936 0.387565 0.252716 -0.047649 9 H -0.002122 0.394936 0.503415 -0.024760 -0.040432 -0.001425 10 H 0.003118 0.387565 -0.024760 0.517368 -0.047649 0.003353 11 C -0.001069 0.252716 -0.040432 -0.047649 5.450909 0.387565 12 H 0.001619 -0.047649 -0.001425 0.003353 0.387565 0.517368 13 H -0.000092 -0.040432 -0.001943 -0.001425 0.394936 -0.024760 14 C 0.000494 -0.089052 0.003652 -0.001919 0.256557 -0.047239 15 H 0.000026 0.003725 -0.000036 0.000024 -0.038906 -0.002516 16 H -0.000031 -0.001069 -0.000092 0.001619 -0.041692 0.003118 13 14 15 16 1 C 0.003992 0.266523 -0.047397 -0.049870 2 C -0.000430 -0.078501 0.002389 0.000127 3 H -0.000022 -0.035291 -0.001844 0.000231 4 H 0.000002 0.002443 -0.000048 -0.000067 5 C 0.003652 -0.001038 -0.000223 0.000494 6 H -0.000036 -0.000223 -0.000001 0.000026 7 H -0.000092 0.000494 0.000026 -0.000031 8 C -0.040432 -0.089052 0.003725 -0.001069 9 H -0.001943 0.003652 -0.000036 -0.000092 10 H -0.001425 -0.001919 0.000024 0.001619 11 C 0.394936 0.256557 -0.038906 -0.041692 12 H -0.024760 -0.047239 -0.002516 0.003118 13 H 0.503415 -0.041906 -0.001138 -0.002122 14 C -0.041906 5.441718 0.392002 0.381805 15 H -0.001138 0.392002 0.505282 -0.027359 16 H -0.002122 0.381805 -0.027359 0.516521 Mulliken charges: 1 1 C -0.210119 2 C -0.210119 3 H 0.217718 4 H 0.217718 5 C -0.450025 6 H 0.216019 7 H 0.218360 8 C -0.410972 9 H 0.208308 10 H 0.210710 11 C -0.410972 12 H 0.210710 13 H 0.208308 14 C -0.450025 15 H 0.216019 16 H 0.218360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007599 2 C 0.007599 5 C -0.015646 8 C 0.008046 11 C 0.008046 14 C -0.015646 APT charges: 1 1 C -0.038322 2 C -0.038322 3 H 0.002591 4 H 0.002591 5 C 0.090046 6 H -0.029675 7 H -0.033640 8 C 0.074305 9 H -0.035295 10 H -0.030011 11 C 0.074305 12 H -0.030011 13 H -0.035295 14 C 0.090046 15 H -0.029675 16 H -0.033640 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035731 2 C -0.035731 5 C 0.026731 8 C 0.008999 11 C 0.008999 14 C 0.026731 Electronic spatial extent (au): = 550.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2009 Tot= 0.2009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1542 YY= -37.5057 ZZ= -38.2213 XY= 0.5757 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5271 YY= 1.1213 ZZ= 0.4058 XY= 0.5757 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.7882 XYY= 0.0000 XXY= 0.0000 XXZ= -2.8410 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.7757 XYZ= 0.2528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.5419 YYYY= -339.0699 ZZZZ= -315.1976 XXXY= -11.4436 XXXZ= 0.0000 YYYX= -15.8388 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.5843 XXZZ= -73.9869 YYZZ= -107.1779 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.4242 N-N= 2.371500147546D+02 E-N=-1.012826905567D+03 KE= 2.313841264504D+02 Symmetry A KE= 1.172518183987D+02 Symmetry B KE= 1.141323080517D+02 Exact polarizability: 41.839 4.550 66.979 0.000 0.000 55.058 Approx polarizability: 39.504 4.114 57.772 0.000 0.000 45.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7594 -2.5758 -0.0016 0.0017 0.0038 1.7926 Low frequencies --- 171.9315 301.1537 431.1789 Diagonal vibrational polarizability: 2.9879364 0.8648506 0.4775571 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -2.6845646 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 B A A Frequencies -- 171.9314 301.1537 431.1789 Red. masses -- 1.7923 1.8388 1.9217 Frc consts -- 0.0312 0.0983 0.2105 IR Inten -- 0.1458 0.0569 0.0109 Raman Activ -- 0.9870 1.3933 5.9483 Depolar (P) -- 0.7500 0.6479 0.7118 Depolar (U) -- 0.8571 0.7863 0.8317 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.00 0.08 -0.01 0.03 0.18 -0.03 0.04 2 6 0.09 -0.03 0.00 -0.08 0.01 0.03 -0.18 0.03 0.04 3 1 0.27 -0.06 0.01 0.15 -0.03 0.03 0.32 -0.09 0.02 4 1 0.27 -0.06 -0.01 -0.15 0.03 0.03 -0.32 0.09 0.02 5 6 -0.14 0.04 0.01 -0.05 0.02 0.04 0.03 -0.07 -0.02 6 1 -0.38 -0.10 0.05 -0.13 -0.02 -0.01 0.33 0.11 -0.14 7 1 -0.20 0.32 0.04 -0.05 0.11 0.18 0.12 -0.42 0.04 8 6 0.06 -0.02 -0.05 0.13 0.05 -0.07 -0.03 -0.02 -0.02 9 1 0.18 -0.03 -0.01 0.43 0.01 0.01 -0.08 0.02 -0.01 10 1 0.06 -0.04 -0.22 0.12 0.25 -0.33 -0.03 -0.05 0.03 11 6 0.06 -0.02 0.05 -0.13 -0.05 -0.07 0.03 0.02 -0.02 12 1 0.06 -0.04 0.22 -0.12 -0.25 -0.33 0.03 0.05 0.03 13 1 0.18 -0.03 0.01 -0.43 -0.01 0.01 0.08 -0.02 -0.01 14 6 -0.14 0.04 -0.01 0.05 -0.02 0.04 -0.03 0.07 -0.02 15 1 -0.38 -0.10 -0.05 0.13 0.02 -0.01 -0.33 -0.11 -0.14 16 1 -0.20 0.32 -0.04 0.05 -0.11 0.18 -0.12 0.42 0.04 4 5 6 B A B Frequencies -- 494.8817 542.8249 726.8633 Red. masses -- 2.3432 4.3099 1.4606 Frc consts -- 0.3381 0.7482 0.4547 IR Inten -- 1.4514 0.0204 26.4030 Raman Activ -- 1.5383 2.8082 6.0497 Depolar (P) -- 0.7500 0.7474 0.7500 Depolar (U) -- 0.8571 0.8554 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.07 0.12 -0.04 -0.19 -0.02 0.08 -0.08 2 6 0.00 -0.09 -0.07 -0.12 0.04 -0.19 -0.02 0.08 0.08 3 1 0.08 -0.04 0.11 0.27 0.11 -0.09 0.45 -0.06 -0.10 4 1 0.08 -0.04 -0.11 -0.27 -0.11 -0.09 0.45 -0.06 0.10 5 6 0.00 -0.04 -0.08 0.07 0.24 -0.01 -0.04 -0.03 0.06 6 1 0.19 0.05 0.05 0.06 0.24 -0.04 0.21 0.13 -0.09 7 1 0.04 -0.23 -0.10 0.10 0.19 0.11 0.03 -0.31 0.04 8 6 -0.05 0.13 -0.14 0.05 0.05 0.17 -0.02 -0.04 0.01 9 1 0.27 0.01 -0.11 -0.06 -0.15 0.02 0.20 -0.01 0.10 10 1 -0.05 0.30 -0.37 0.05 0.10 0.31 -0.02 0.04 -0.19 11 6 -0.05 0.13 0.14 -0.05 -0.05 0.17 -0.02 -0.04 -0.01 12 1 -0.05 0.30 0.37 -0.05 -0.10 0.31 -0.02 0.04 0.19 13 1 0.27 0.01 0.11 0.06 0.15 0.02 0.20 -0.01 -0.10 14 6 0.00 -0.04 0.08 -0.07 -0.24 -0.01 -0.04 -0.03 -0.06 15 1 0.19 0.05 -0.05 -0.06 -0.24 -0.04 0.21 0.13 0.09 16 1 0.04 -0.23 0.10 -0.10 -0.19 0.11 0.03 -0.31 -0.04 7 8 9 B A A Frequencies -- 808.8930 849.4476 901.1540 Red. masses -- 1.5153 4.0220 1.4915 Frc consts -- 0.5842 1.7099 0.7136 IR Inten -- 21.1762 0.0182 0.7550 Raman Activ -- 5.7038 23.8519 0.6036 Depolar (P) -- 0.7500 0.0816 0.7465 Depolar (U) -- 0.8571 0.1508 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.08 -0.01 -0.03 0.17 0.04 -0.01 0.05 2 6 0.08 0.04 0.08 0.01 0.03 0.17 -0.04 0.01 0.05 3 1 -0.51 0.07 -0.14 0.00 -0.01 0.19 0.10 -0.09 0.01 4 1 -0.51 0.07 0.14 0.00 0.01 0.19 -0.10 0.09 0.01 5 6 0.02 -0.01 0.05 0.06 0.21 0.02 0.07 -0.04 -0.04 6 1 -0.03 -0.05 0.07 0.13 0.24 0.09 -0.28 -0.23 -0.14 7 1 -0.03 0.06 -0.12 0.08 0.13 0.02 0.01 0.32 0.14 8 6 -0.06 -0.04 -0.02 -0.08 0.12 -0.19 0.08 -0.05 -0.02 9 1 0.25 -0.09 0.05 -0.34 0.19 -0.24 -0.24 -0.01 -0.10 10 1 -0.07 0.16 -0.25 -0.07 0.00 0.05 0.08 -0.05 0.33 11 6 -0.06 -0.04 0.02 0.08 -0.12 -0.19 -0.08 0.05 -0.02 12 1 -0.07 0.16 0.25 0.07 0.00 0.05 -0.08 0.05 0.33 13 1 0.25 -0.09 -0.05 0.34 -0.19 -0.24 0.24 0.01 -0.10 14 6 0.02 -0.01 -0.05 -0.06 -0.21 0.02 -0.07 0.04 -0.04 15 1 -0.03 -0.05 -0.07 -0.13 -0.24 0.09 0.28 0.23 -0.14 16 1 -0.03 0.06 0.12 -0.08 -0.13 0.02 -0.01 -0.32 0.14 10 11 12 B A B Frequencies -- 910.5597 946.4645 1035.8844 Red. masses -- 2.6087 2.4434 1.4340 Frc consts -- 1.2744 1.2896 0.9066 IR Inten -- 5.9680 3.0481 7.8358 Raman Activ -- 2.0008 2.0916 1.4798 Depolar (P) -- 0.7500 0.4036 0.7500 Depolar (U) -- 0.8571 0.5751 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.11 -0.03 -0.04 0.13 -0.06 0.02 0.02 2 6 0.03 0.08 -0.11 0.03 0.04 0.13 -0.06 0.02 -0.02 3 1 -0.10 0.34 0.24 -0.05 -0.10 0.10 0.26 0.00 0.05 4 1 -0.10 0.34 -0.24 0.05 0.10 0.10 0.26 0.00 -0.05 5 6 -0.06 -0.18 0.01 -0.02 0.09 -0.14 0.10 -0.02 0.02 6 1 -0.10 -0.20 0.02 0.05 0.15 -0.32 -0.22 -0.19 0.00 7 1 -0.08 -0.07 -0.03 -0.01 -0.03 -0.29 0.04 0.32 0.17 8 6 0.03 0.06 0.12 0.03 -0.10 0.07 -0.05 -0.03 0.01 9 1 0.16 0.27 0.28 0.24 -0.33 0.00 0.14 -0.16 -0.01 10 1 0.03 0.10 -0.02 0.03 -0.04 -0.17 -0.06 0.38 0.02 11 6 0.03 0.06 -0.12 -0.03 0.10 0.07 -0.05 -0.03 -0.01 12 1 0.03 0.10 0.02 -0.03 0.04 -0.17 -0.06 0.38 -0.02 13 1 0.16 0.27 -0.28 -0.24 0.33 0.00 0.14 -0.16 0.01 14 6 -0.06 -0.18 -0.01 0.02 -0.09 -0.14 0.10 -0.02 -0.02 15 1 -0.10 -0.20 -0.02 -0.05 -0.15 -0.32 -0.22 -0.19 0.00 16 1 -0.08 -0.07 0.03 0.01 0.03 -0.29 0.04 0.32 -0.17 13 14 15 B B A Frequencies -- 1108.4402 1121.6218 1123.8256 Red. masses -- 2.1942 2.5571 2.8082 Frc consts -- 1.5883 1.8953 2.0897 IR Inten -- 2.1244 0.9740 0.2196 Raman Activ -- 6.6881 2.1191 7.3688 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.15 -0.01 -0.09 0.08 -0.01 -0.02 0.05 2 6 0.02 0.01 -0.15 -0.01 -0.09 -0.08 0.01 0.02 0.05 3 1 -0.05 0.21 0.25 -0.05 -0.15 0.04 0.01 -0.25 -0.07 4 1 -0.05 0.21 -0.25 -0.05 -0.15 -0.04 -0.01 0.25 -0.07 5 6 -0.01 0.06 0.15 -0.01 0.14 -0.06 -0.04 -0.06 -0.14 6 1 0.19 0.14 0.39 0.08 0.20 -0.17 -0.07 -0.07 -0.11 7 1 0.06 -0.11 0.24 0.01 -0.03 -0.23 -0.08 0.02 -0.21 8 6 -0.03 -0.07 -0.03 -0.01 -0.06 0.17 -0.01 0.22 0.09 9 1 0.01 -0.17 -0.07 0.35 -0.04 0.30 -0.03 0.33 0.15 10 1 -0.03 -0.12 -0.08 -0.02 0.18 -0.17 -0.01 0.33 0.20 11 6 -0.03 -0.07 0.03 -0.01 -0.06 -0.17 0.01 -0.22 0.09 12 1 -0.03 -0.12 0.08 -0.02 0.18 0.17 0.01 -0.33 0.20 13 1 0.01 -0.17 0.07 0.35 -0.04 -0.30 0.03 -0.33 0.15 14 6 -0.01 0.06 -0.15 -0.01 0.14 0.06 0.04 0.06 -0.14 15 1 0.19 0.14 -0.39 0.08 0.20 0.17 0.07 0.07 -0.11 16 1 0.06 -0.11 -0.24 0.01 -0.03 0.23 0.08 -0.02 -0.21 16 17 18 A A A Frequencies -- 1150.1017 1222.9594 1291.3304 Red. masses -- 1.1854 1.9864 1.0520 Frc consts -- 0.9238 1.7505 1.0336 IR Inten -- 0.0668 0.2195 0.3330 Raman Activ -- 1.9498 3.0837 1.0274 Depolar (P) -- 0.7496 0.3464 0.7316 Depolar (U) -- 0.8569 0.5145 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 0.11 -0.02 0.01 0.01 0.00 0.01 2 6 0.07 -0.02 0.00 -0.11 0.02 0.01 -0.01 0.00 0.01 3 1 0.64 -0.09 0.02 -0.27 0.05 0.00 -0.05 -0.29 -0.16 4 1 -0.64 0.09 0.02 0.27 -0.05 0.00 0.05 0.29 -0.16 5 6 0.04 -0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.01 -0.02 6 1 -0.04 -0.06 0.12 -0.16 -0.19 0.15 0.06 -0.02 0.37 7 1 -0.01 0.10 -0.15 0.01 0.31 -0.18 0.01 -0.01 0.11 8 6 -0.04 -0.01 0.00 -0.12 0.00 0.02 0.00 0.03 0.01 9 1 0.08 -0.03 0.03 0.21 -0.03 0.11 -0.02 -0.41 -0.25 10 1 -0.04 0.01 -0.11 -0.13 0.08 -0.29 0.00 0.02 0.02 11 6 0.04 0.01 0.00 0.12 0.00 0.02 0.00 -0.03 0.01 12 1 0.04 -0.01 -0.11 0.13 -0.08 -0.29 0.00 -0.02 0.02 13 1 -0.08 0.03 0.03 -0.21 0.03 0.11 0.02 0.41 -0.25 14 6 -0.04 0.01 0.00 -0.12 0.02 -0.01 0.01 0.01 -0.02 15 1 0.04 0.06 0.12 0.16 0.19 0.15 -0.06 0.02 0.37 16 1 0.01 -0.10 -0.15 -0.01 -0.31 -0.18 -0.01 0.01 0.11 19 20 21 B A A Frequencies -- 1300.0760 1380.6856 1410.2290 Red. masses -- 1.1608 1.1400 1.2258 Frc consts -- 1.1560 1.2804 1.4363 IR Inten -- 6.2853 0.0032 0.3241 Raman Activ -- 0.6616 29.1664 4.3648 Depolar (P) -- 0.7500 0.6153 0.7333 Depolar (U) -- 0.8571 0.7618 0.8462 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.02 0.04 0.01 -0.04 0.01 0.00 2 6 0.05 -0.01 0.00 -0.02 -0.04 0.01 0.04 -0.01 0.00 3 1 -0.13 0.04 0.01 0.06 0.52 0.28 0.04 0.08 0.04 4 1 -0.13 0.04 -0.01 -0.06 -0.52 0.28 -0.04 -0.08 0.04 5 6 -0.06 0.00 -0.01 -0.02 -0.03 -0.03 0.00 -0.01 -0.02 6 1 0.03 0.09 -0.28 -0.01 -0.05 0.11 -0.06 -0.01 -0.33 7 1 0.03 -0.14 0.39 -0.04 -0.03 -0.16 0.07 0.00 0.50 8 6 0.02 -0.01 0.00 0.01 0.04 0.00 -0.09 0.01 0.01 9 1 -0.01 -0.16 -0.09 -0.04 -0.23 -0.17 0.08 -0.18 -0.05 10 1 0.02 0.35 0.24 0.02 0.07 0.09 -0.09 0.25 -0.02 11 6 0.02 -0.01 0.00 -0.01 -0.04 0.00 0.09 -0.01 0.01 12 1 0.02 0.35 -0.24 -0.02 -0.07 0.09 0.09 -0.25 -0.02 13 1 -0.01 -0.16 0.09 0.04 0.23 -0.17 -0.08 0.18 -0.05 14 6 -0.06 0.00 0.01 0.02 0.03 -0.03 0.00 0.01 -0.02 15 1 0.03 0.09 0.28 0.01 0.05 0.11 0.06 0.01 -0.33 16 1 0.03 -0.14 -0.39 0.04 0.03 -0.16 -0.07 0.00 0.50 22 23 24 B B A Frequencies -- 1429.2437 1492.1606 1500.6401 Red. masses -- 1.1694 1.4663 1.2387 Frc consts -- 1.4075 1.9235 1.6435 IR Inten -- 2.3200 3.0527 0.4356 Raman Activ -- 21.2458 5.0945 5.4178 Depolar (P) -- 0.7500 0.7500 0.5493 Depolar (U) -- 0.8571 0.8571 0.7091 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.01 0.00 0.05 0.00 0.02 0.01 2 6 0.02 -0.01 -0.03 -0.01 0.00 -0.05 0.00 -0.02 0.01 3 1 -0.05 -0.04 0.01 0.00 -0.09 0.00 0.03 0.10 0.06 4 1 -0.05 -0.04 -0.01 0.00 -0.09 0.00 -0.03 -0.10 0.06 5 6 0.04 0.01 0.03 -0.01 0.00 0.11 0.01 0.00 -0.07 6 1 -0.08 0.00 -0.44 -0.03 0.03 -0.26 0.02 -0.02 0.07 7 1 0.06 0.05 0.26 -0.09 -0.03 -0.49 0.06 0.05 0.31 8 6 -0.04 -0.01 -0.04 0.02 -0.03 -0.07 0.02 0.06 0.04 9 1 -0.03 0.33 0.16 -0.03 0.14 0.01 -0.01 0.08 0.05 10 1 -0.05 -0.21 -0.20 0.03 0.25 0.26 0.02 -0.54 -0.26 11 6 -0.04 -0.01 0.04 0.02 -0.03 0.07 -0.02 -0.06 0.04 12 1 -0.05 -0.21 0.20 0.03 0.25 -0.26 -0.02 0.54 -0.26 13 1 -0.03 0.33 -0.16 -0.03 0.14 -0.01 0.01 -0.08 0.05 14 6 0.04 0.01 -0.03 -0.01 0.00 -0.11 -0.01 0.00 -0.07 15 1 -0.08 0.00 0.44 -0.03 0.03 0.26 -0.02 0.02 0.07 16 1 0.06 0.05 -0.26 -0.09 -0.03 0.49 -0.06 -0.05 0.31 25 26 27 B A B Frequencies -- 1514.0334 1520.0878 1563.1486 Red. masses -- 1.3057 1.4404 1.3871 Frc consts -- 1.7635 1.9609 1.9969 IR Inten -- 3.2623 1.0986 0.0147 Raman Activ -- 0.4080 1.7946 0.0745 Depolar (P) -- 0.7500 0.2205 0.7500 Depolar (U) -- 0.8571 0.3613 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.02 0.02 -0.02 -0.07 -0.09 2 6 0.00 -0.03 0.01 0.00 -0.02 0.02 -0.02 -0.07 0.09 3 1 0.02 0.17 0.10 0.02 0.09 0.06 0.11 0.58 0.29 4 1 0.02 0.17 -0.10 -0.02 -0.09 0.06 0.11 0.58 -0.29 5 6 0.01 -0.01 0.06 -0.02 0.03 -0.10 0.01 0.03 0.00 6 1 -0.06 0.00 -0.34 0.06 0.00 0.45 0.02 0.04 -0.01 7 1 -0.02 0.00 -0.14 0.05 -0.05 0.25 0.00 0.02 -0.06 8 6 -0.01 0.08 0.05 0.00 -0.09 -0.01 0.00 -0.03 -0.02 9 1 0.01 -0.43 -0.23 0.05 0.26 0.21 -0.03 0.18 0.09 10 1 0.00 -0.22 -0.13 0.00 0.26 0.11 0.00 0.09 0.02 11 6 -0.01 0.08 -0.05 0.00 0.09 -0.01 0.00 -0.03 0.02 12 1 0.00 -0.22 0.13 0.00 -0.26 0.11 0.00 0.09 -0.02 13 1 0.01 -0.43 0.23 -0.05 -0.26 0.21 -0.03 0.18 -0.09 14 6 0.01 -0.01 -0.06 0.02 -0.03 -0.10 0.01 0.03 0.00 15 1 -0.06 0.00 0.34 -0.06 0.00 0.45 0.02 0.04 0.01 16 1 -0.02 0.00 0.14 -0.05 0.05 0.25 0.00 0.02 0.06 28 29 30 A B B Frequencies -- 1640.7494 1647.4500 1657.0392 Red. masses -- 1.0913 1.0806 1.0836 Frc consts -- 1.7309 1.7279 1.7531 IR Inten -- 0.3704 5.8435 6.6883 Raman Activ -- 50.4864 1.4604 19.7867 Depolar (P) -- 0.6980 0.7500 0.7500 Depolar (U) -- 0.8222 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 0.00 0.02 0.02 0.00 0.02 0.00 0.00 -0.02 -0.01 4 1 0.00 -0.02 0.02 0.00 0.02 0.00 0.00 -0.02 0.01 5 6 -0.02 -0.05 0.00 0.02 0.05 0.00 0.00 0.00 0.01 6 1 0.37 0.20 -0.02 -0.43 -0.23 0.06 -0.06 -0.04 0.00 7 1 -0.11 0.40 0.03 0.13 -0.48 -0.02 0.02 -0.07 -0.03 8 6 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.04 -0.02 0.04 9 1 0.26 -0.03 0.06 0.07 0.00 0.01 -0.48 0.05 -0.12 10 1 0.00 -0.11 0.25 0.00 -0.03 0.06 0.01 0.27 -0.41 11 6 0.02 0.00 -0.02 0.00 0.01 0.01 0.04 -0.02 -0.04 12 1 0.00 0.11 0.25 0.00 -0.03 -0.06 0.01 0.27 0.41 13 1 -0.26 0.03 0.06 0.07 0.00 -0.01 -0.48 0.05 0.12 14 6 0.02 0.05 0.00 0.02 0.05 0.00 0.00 0.00 -0.01 15 1 -0.37 -0.20 -0.02 -0.43 -0.23 -0.06 -0.06 -0.04 0.00 16 1 0.11 -0.40 0.03 0.13 -0.48 0.02 0.02 -0.07 0.03 31 32 33 A A B Frequencies -- 1662.9925 1870.5512 3183.4115 Red. masses -- 1.0914 5.7228 1.0643 Frc consts -- 1.7783 11.7977 6.3546 IR Inten -- 1.7190 0.6324 55.5301 Raman Activ -- 7.2092 15.4531 2.7449 Depolar (P) -- 0.3789 0.1494 0.7500 Depolar (U) -- 0.5496 0.2599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.09 0.45 0.05 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.09 -0.45 0.05 0.00 0.00 0.00 3 1 0.00 -0.02 -0.01 -0.04 -0.16 -0.38 0.00 -0.02 0.02 4 1 0.00 0.02 -0.01 0.04 0.16 -0.38 0.00 -0.02 -0.02 5 6 0.01 0.03 0.00 0.01 0.04 0.00 -0.04 -0.03 0.00 6 1 -0.23 -0.12 0.02 0.09 0.12 -0.23 -0.15 0.23 0.03 7 1 0.07 -0.26 -0.02 -0.03 0.14 -0.12 0.62 0.13 -0.09 8 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.01 0.00 -0.01 9 1 0.41 -0.04 0.08 0.03 0.04 0.04 -0.03 -0.05 0.08 10 1 0.00 -0.22 0.36 0.00 0.00 0.01 -0.05 0.00 0.00 11 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.01 0.00 0.01 12 1 0.00 0.22 0.36 0.00 0.00 0.01 -0.05 0.00 0.00 13 1 -0.41 0.04 0.08 -0.03 -0.04 0.04 -0.03 -0.05 -0.08 14 6 -0.01 -0.03 0.00 -0.01 -0.04 0.00 -0.04 -0.03 0.00 15 1 0.23 0.12 0.02 -0.09 -0.12 -0.23 -0.15 0.23 -0.03 16 1 -0.07 0.26 -0.02 0.03 -0.14 -0.12 0.62 0.13 0.09 34 35 36 A B A Frequencies -- 3183.6915 3200.4056 3201.2093 Red. masses -- 1.0637 1.0642 1.0709 Frc consts -- 6.3523 6.4221 6.4657 IR Inten -- 0.8059 6.2605 16.3849 Raman Activ -- 196.4624 35.2037 151.4068 Depolar (P) -- 0.2256 0.7500 0.3952 Depolar (U) -- 0.3682 0.8571 0.5665 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.04 -0.03 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 6 1 -0.15 0.23 0.03 -0.12 0.21 0.02 0.13 -0.23 -0.03 7 1 0.61 0.13 -0.09 -0.12 -0.03 0.02 0.14 0.04 -0.02 8 6 0.00 0.00 -0.01 -0.03 0.02 -0.03 0.04 -0.01 0.01 9 1 -0.03 -0.05 0.09 -0.14 -0.21 0.37 0.07 0.11 -0.18 10 1 0.00 0.00 0.00 0.47 0.01 -0.03 -0.60 -0.01 0.02 11 6 0.00 0.00 -0.01 -0.03 0.02 0.03 -0.04 0.01 0.01 12 1 0.00 0.00 0.00 0.47 0.01 0.03 0.60 0.01 0.02 13 1 0.03 0.05 0.09 -0.14 -0.21 -0.37 -0.07 -0.11 -0.18 14 6 0.04 0.03 0.00 0.02 -0.01 0.00 0.02 -0.02 0.00 15 1 0.15 -0.23 0.03 -0.12 0.21 -0.02 -0.13 0.23 -0.03 16 1 -0.61 -0.13 -0.09 -0.12 -0.03 -0.02 -0.14 -0.04 -0.02 37 38 39 B A A Frequencies -- 3219.5532 3221.8305 3242.3965 Red. masses -- 1.0893 1.0894 1.0989 Frc consts -- 6.6526 6.6624 6.8066 IR Inten -- 79.6637 3.4979 47.2132 Raman Activ -- 7.2869 208.3609 113.0492 Depolar (P) -- 0.7500 0.3059 0.3658 Depolar (U) -- 0.8571 0.4685 0.5357 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 -0.01 0.01 4 1 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.01 0.01 5 6 0.04 -0.04 -0.01 0.04 -0.04 -0.01 0.01 0.00 0.00 6 1 -0.29 0.51 0.07 -0.29 0.51 0.07 -0.01 0.03 0.00 7 1 -0.20 -0.06 0.03 -0.21 -0.06 0.03 -0.12 -0.03 0.02 8 6 0.00 -0.01 0.02 0.02 -0.01 0.01 0.04 0.03 -0.04 9 1 0.09 0.15 -0.26 0.06 0.09 -0.15 -0.18 -0.30 0.53 10 1 -0.08 0.00 0.01 -0.26 -0.01 0.01 -0.27 0.00 0.00 11 6 0.00 -0.01 -0.02 -0.02 0.01 0.01 -0.04 -0.03 -0.04 12 1 -0.08 0.00 -0.01 0.26 0.01 0.01 0.27 0.00 0.00 13 1 0.09 0.15 0.26 -0.06 -0.09 -0.15 0.18 0.30 0.53 14 6 0.04 -0.04 0.01 -0.04 0.04 -0.01 -0.01 0.00 0.00 15 1 -0.29 0.51 -0.07 0.29 -0.51 0.07 0.01 -0.03 0.00 16 1 -0.20 -0.06 -0.03 0.21 0.06 0.03 0.12 0.03 0.02 40 41 42 B B A Frequencies -- 3251.8116 3312.5153 3341.3980 Red. masses -- 1.1057 1.0838 1.0986 Frc consts -- 6.8887 7.0068 7.2268 IR Inten -- 64.8020 8.9573 42.2254 Raman Activ -- 39.9960 70.9685 157.2870 Depolar (P) -- 0.7500 0.7500 0.1476 Depolar (U) -- 0.8571 0.8571 0.2572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.05 0.01 0.04 -0.05 2 6 0.00 0.00 0.00 0.01 0.03 0.05 -0.01 -0.04 -0.05 3 1 0.00 0.01 -0.01 -0.07 -0.34 0.61 -0.07 -0.35 0.61 4 1 0.00 0.01 0.01 -0.07 -0.34 -0.61 0.07 0.35 0.61 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.09 -0.01 0.02 -0.04 0.00 -0.02 0.04 0.00 7 1 0.15 0.04 -0.02 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 0.21 -0.36 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 0.52 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.52 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.12 0.21 0.36 0.00 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.09 0.01 0.02 -0.04 0.00 0.02 -0.04 0.00 16 1 0.15 0.04 0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 381.75217 395.21082 703.45908 X 0.09659 0.00000 0.99532 Y 0.99532 0.00000 -0.09659 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22688 0.21916 0.12313 Rotational constants (GHZ): 4.72752 4.56653 2.56552 Zero-point vibrational energy 413231.0 (Joules/Mol) 98.76458 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 247.37 433.29 620.37 712.02 781.00 (Kelvin) 1045.79 1163.82 1222.16 1296.56 1310.09 1361.75 1490.40 1594.80 1613.76 1616.93 1654.74 1759.56 1857.93 1870.52 1986.50 2029.00 2056.36 2146.88 2159.08 2178.35 2187.06 2249.02 2360.67 2370.31 2384.11 2392.67 2691.30 4580.21 4580.62 4604.66 4605.82 4632.21 4635.49 4665.08 4678.63 4765.96 4807.52 Zero-point correction= 0.157391 (Hartree/Particle) Thermal correction to Energy= 0.162562 Thermal correction to Enthalpy= 0.163506 Thermal correction to Gibbs Free Energy= 0.129584 Sum of electronic and zero-point Energies= -231.571760 Sum of electronic and thermal Energies= -231.566590 Sum of electronic and thermal Enthalpies= -231.565645 Sum of electronic and thermal Free Energies= -231.599568 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.009 19.464 71.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.787 Vibrational 100.232 13.503 7.479 Vibration 1 0.626 1.877 2.414 Vibration 2 0.693 1.672 1.410 Vibration 3 0.792 1.402 0.855 Vibration 4 0.850 1.261 0.671 Vibration 5 0.898 1.155 0.559 Q Log10(Q) Ln(Q) Total Bot 0.248709D-59 -59.604308 -137.243990 Total V=0 0.617366D+13 12.790543 29.451314 Vib (Bot) 0.145933D-71 -71.835846 -165.408148 Vib (Bot) 1 0.117139D+01 0.068701 0.158190 Vib (Bot) 2 0.631084D+00 -0.199913 -0.460317 Vib (Bot) 3 0.403727D+00 -0.393913 -0.907017 Vib (Bot) 4 0.333611D+00 -0.476759 -1.097778 Vib (Bot) 5 0.291091D+00 -0.535971 -1.234120 Vib (V=0) 0.362247D+01 0.559005 1.287156 Vib (V=0) 1 0.177364D+01 0.248865 0.573032 Vib (V=0) 2 0.130515D+01 0.115660 0.266318 Vib (V=0) 3 0.114265D+01 0.057912 0.133348 Vib (V=0) 4 0.110108D+01 0.041819 0.096291 Vib (V=0) 5 0.107856D+01 0.032845 0.075629 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.583097D+05 4.765741 10.973524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202668 -0.000084256 0.000286403 2 6 -0.000201481 0.000087874 -0.000286153 3 1 -0.000017077 -0.000000642 -0.000031745 4 1 0.000012099 -0.000014524 0.000030699 5 6 0.000015674 -0.000048258 0.000007362 6 1 0.000036652 -0.000005243 -0.000019925 7 1 0.000051418 0.000063537 0.000076599 8 6 -0.000001748 -0.000056955 -0.000033077 9 1 -0.000014229 0.000035863 0.000053180 10 1 -0.000014786 -0.000014131 0.000026900 11 6 -0.000033543 -0.000050570 0.000025662 12 1 0.000004679 -0.000016663 -0.000029024 13 1 0.000034798 0.000026808 -0.000048858 14 6 -0.000040814 -0.000028339 -0.000012644 15 1 -0.000033458 0.000014974 0.000020596 16 1 -0.000000853 0.000090526 -0.000065975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286403 RMS 0.000081200 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138843 RMS 0.000032180 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 --- 0.00249 0.00498 0.01030 0.01682 0.02326 Eigenvalues --- 0.03446 0.03706 0.04738 0.04746 0.04927 Eigenvalues --- 0.05140 0.05539 0.06786 0.07114 0.08237 Eigenvalues --- 0.08992 0.09246 0.09497 0.10756 0.12360 Eigenvalues --- 0.12536 0.14065 0.14698 0.20458 0.23329 Eigenvalues --- 0.24550 0.26778 0.27295 0.28151 0.31183 Eigenvalues --- 0.31809 0.35856 0.35893 0.36417 0.36650 Eigenvalues --- 0.37153 0.37226 0.37396 0.37772 0.39216 Eigenvalues --- 0.39262 0.68964 Angle between quadratic step and forces= 60.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042638 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 9.05D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49037 -0.00014 0.00000 -0.00021 -0.00021 2.49015 R2 2.03168 0.00002 0.00000 0.00005 0.00005 2.03173 R3 2.86301 0.00003 0.00000 0.00007 0.00007 2.86308 R4 2.03168 0.00002 0.00000 0.00005 0.00005 2.03173 R5 2.86301 0.00003 0.00000 0.00007 0.00007 2.86308 R6 2.05169 -0.00004 0.00000 -0.00011 -0.00011 2.05158 R7 2.05519 0.00008 0.00000 0.00020 0.00020 2.05539 R8 2.91205 -0.00004 0.00000 -0.00006 -0.00006 2.91199 R9 2.04892 0.00006 0.00000 0.00015 0.00015 2.04907 R10 2.05115 0.00000 0.00000 -0.00001 -0.00001 2.05115 R11 2.90952 0.00003 0.00000 0.00006 0.00006 2.90958 R12 2.05115 0.00000 0.00000 -0.00001 -0.00001 2.05115 R13 2.04892 0.00006 0.00000 0.00015 0.00015 2.04907 R14 2.91205 -0.00004 0.00000 -0.00006 -0.00006 2.91199 R15 2.05169 -0.00004 0.00000 -0.00011 -0.00011 2.05158 R16 2.05519 0.00008 0.00000 0.00020 0.00020 2.05539 A1 2.09014 0.00001 0.00000 0.00011 0.00011 2.09026 A2 2.15948 0.00002 0.00000 0.00002 0.00002 2.15950 A3 2.03356 -0.00003 0.00000 -0.00014 -0.00014 2.03343 A4 2.09014 0.00001 0.00000 0.00011 0.00011 2.09026 A5 2.15948 0.00002 0.00000 0.00002 0.00002 2.15950 A6 2.03356 -0.00003 0.00000 -0.00014 -0.00014 2.03343 A7 1.91008 0.00000 0.00000 0.00006 0.00006 1.91014 A8 1.90748 0.00006 0.00000 0.00049 0.00049 1.90797 A9 1.94584 -0.00003 0.00000 -0.00014 -0.00014 1.94570 A10 1.86578 -0.00001 0.00000 -0.00011 -0.00011 1.86568 A11 1.91974 0.00000 0.00000 -0.00009 -0.00009 1.91965 A12 1.91315 -0.00002 0.00000 -0.00021 -0.00021 1.91293 A13 1.91973 -0.00002 0.00000 -0.00011 -0.00011 1.91962 A14 1.90849 -0.00001 0.00000 -0.00022 -0.00022 1.90826 A15 1.91863 0.00000 0.00000 -0.00002 -0.00002 1.91861 A16 1.88217 0.00000 0.00000 -0.00009 -0.00009 1.88208 A17 1.92943 0.00003 0.00000 0.00028 0.00028 1.92972 A18 1.90488 0.00001 0.00000 0.00015 0.00015 1.90504 A19 1.90488 0.00001 0.00000 0.00015 0.00015 1.90504 A20 1.92943 0.00003 0.00000 0.00028 0.00028 1.92972 A21 1.91863 0.00000 0.00000 -0.00002 -0.00002 1.91861 A22 1.88217 0.00000 0.00000 -0.00009 -0.00009 1.88208 A23 1.90849 -0.00001 0.00000 -0.00022 -0.00022 1.90826 A24 1.91973 -0.00002 0.00000 -0.00011 -0.00011 1.91962 A25 1.94584 -0.00003 0.00000 -0.00014 -0.00014 1.94570 A26 1.91008 0.00000 0.00000 0.00006 0.00006 1.91014 A27 1.90748 0.00006 0.00000 0.00049 0.00049 1.90797 A28 1.91974 0.00000 0.00000 -0.00009 -0.00009 1.91965 A29 1.91315 -0.00002 0.00000 -0.00021 -0.00021 1.91293 A30 1.86578 -0.00001 0.00000 -0.00011 -0.00011 1.86568 D1 0.01932 0.00004 0.00000 0.00131 0.00131 0.02063 D2 -3.12176 -0.00001 0.00000 -0.00091 -0.00091 -3.12267 D3 -3.12176 -0.00001 0.00000 -0.00091 -0.00091 -3.12267 D4 0.02035 -0.00006 0.00000 -0.00313 -0.00313 0.01722 D5 0.26015 0.00004 0.00000 0.00219 0.00219 0.26234 D6 2.38790 0.00003 0.00000 0.00203 0.00203 2.38993 D7 -1.85753 0.00005 0.00000 0.00222 0.00222 -1.85531 D8 -2.88094 0.00000 0.00000 0.00004 0.00004 -2.88090 D9 -0.75319 -0.00002 0.00000 -0.00012 -0.00012 -0.75331 D10 1.28456 0.00000 0.00000 0.00007 0.00007 1.28463 D11 2.38790 0.00003 0.00000 0.00203 0.00203 2.38993 D12 -1.85753 0.00005 0.00000 0.00222 0.00222 -1.85531 D13 0.26015 0.00004 0.00000 0.00219 0.00219 0.26234 D14 -0.75319 -0.00002 0.00000 -0.00012 -0.00012 -0.75331 D15 1.28456 0.00000 0.00000 0.00007 0.00007 1.28463 D16 -2.88094 0.00000 0.00000 0.00004 0.00004 -2.88090 D17 -2.93377 -0.00003 0.00000 -0.00086 -0.00086 -2.93463 D18 1.28561 0.00000 0.00000 -0.00055 -0.00055 1.28506 D19 -0.80531 -0.00001 0.00000 -0.00059 -0.00059 -0.80590 D20 1.22726 -0.00001 0.00000 -0.00078 -0.00078 1.22648 D21 -0.83654 0.00001 0.00000 -0.00047 -0.00047 -0.83702 D22 -2.92746 0.00001 0.00000 -0.00051 -0.00051 -2.92798 D23 -0.81939 0.00001 0.00000 -0.00048 -0.00048 -0.81987 D24 -2.88319 0.00004 0.00000 -0.00017 -0.00017 -2.88336 D25 1.30907 0.00004 0.00000 -0.00021 -0.00021 1.30887 D26 -0.99306 0.00002 0.00000 0.00018 0.00018 -0.99288 D27 -3.06045 0.00000 0.00000 0.00002 0.00002 -3.06043 D28 1.10005 0.00001 0.00000 -0.00001 -0.00001 1.10004 D29 1.12962 0.00001 0.00000 0.00021 0.00021 1.12984 D30 -0.93777 -0.00001 0.00000 0.00006 0.00006 -0.93772 D31 -3.06045 0.00000 0.00000 0.00002 0.00002 -3.06043 D32 -3.08617 0.00003 0.00000 0.00037 0.00037 -3.08580 D33 1.12962 0.00001 0.00000 0.00021 0.00021 1.12984 D34 -0.99306 0.00002 0.00000 0.00018 0.00018 -0.99288 D35 -0.80531 -0.00001 0.00000 -0.00059 -0.00059 -0.80590 D36 -2.92746 0.00001 0.00000 -0.00051 -0.00051 -2.92798 D37 1.30907 0.00004 0.00000 -0.00021 -0.00021 1.30887 D38 1.28561 0.00000 0.00000 -0.00055 -0.00055 1.28506 D39 -0.83654 0.00001 0.00000 -0.00047 -0.00047 -0.83702 D40 -2.88319 0.00004 0.00000 -0.00017 -0.00017 -2.88336 D41 -2.93377 -0.00003 0.00000 -0.00086 -0.00086 -2.93463 D42 1.22726 -0.00001 0.00000 -0.00078 -0.00078 1.22648 D43 -0.81939 0.00001 0.00000 -0.00048 -0.00048 -0.81987 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001674 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-5.264898D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3178 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0751 -DE/DX = 0.0 ! ! R3 R(1,14) 1.515 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0751 -DE/DX = 0.0 ! ! R5 R(2,5) 1.515 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0857 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0876 -DE/DX = 0.0001 ! ! R8 R(5,8) 1.541 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0842 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.0854 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5397 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0001 ! ! R14 R(11,14) 1.541 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0876 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.7564 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.7289 -DE/DX = 0.0 ! ! A3 A(3,1,14) 116.5146 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7564 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.7289 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.5146 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4397 -DE/DX = 0.0 ! ! A8 A(2,5,7) 109.2906 -DE/DX = 0.0001 ! ! A9 A(2,5,8) 111.4882 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.9016 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.993 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.6153 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.9923 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.3484 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.9292 -DE/DX = 0.0 ! ! A16 A(9,8,10) 107.8402 -DE/DX = 0.0 ! ! A17 A(9,8,11) 110.5484 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.1417 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.1417 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.5484 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9292 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.8402 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.3484 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.9923 -DE/DX = 0.0 ! ! A25 A(1,14,11) 111.4882 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.4397 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.2906 -DE/DX = 0.0001 ! ! A28 A(11,14,15) 109.993 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6153 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.9016 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 1.107 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -178.8634 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -178.8634 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) 1.1662 -DE/DX = -0.0001 ! ! D5 D(2,1,14,11) 14.9056 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 136.8165 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -106.4287 -DE/DX = 0.0001 ! ! D8 D(3,1,14,11) -165.0657 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -43.1548 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 73.6 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 136.8165 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -106.4287 -DE/DX = 0.0001 ! ! D13 D(1,2,5,8) 14.9056 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -43.1548 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 73.6 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) -165.0657 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -168.0928 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 73.66 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) -46.1407 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 70.3168 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) -47.9304 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -167.7312 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -46.9476 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -165.1948 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 75.0044 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -56.898 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) -175.3509 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 63.0285 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 64.7226 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -53.7303 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -175.3509 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -176.8244 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 64.7226 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -56.898 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -46.1407 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -167.7312 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 75.0044 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 73.66 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -47.9304 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -165.1948 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -168.0928 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.3168 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -46.9476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|CYK13|15-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||3-1 -2 cyclohexene||0,1|C,-1.2739489536,-0.2361182718,-0.7202929409|C,-1.6 717167195,-0.1921549471,0.5353210172|H,-1.4114427799,-1.135941406,-1.2 923860595|H,-2.115072747,-1.0620787597,0.9853707418|C,-1.5451189849,1. 0345274189,1.4154189177|H,-2.4610670164,1.168263966,1.9827975528|H,-0. 7463218832,0.8783096735,2.1367427222|C,-1.2512965469,2.2980894222,0.58 37193123|H,-0.9595718605,3.112532054,1.2372930184|H,-2.1515931813,2.59 9872668,0.0578503501|C,-0.1416032233,2.0046409003,-0.4424368355|H,0.74 10106078,1.6489812752,0.0797167616|H,0.1303270148,2.9075553018,-0.9775 800047|C,-0.616409675,0.9263263898,-1.4356344214|H,0.2241528815,0.5629 036113,-2.0188524325|H,-1.3233359571,1.3624583015,-2.1376550849||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.7291515|RMSD=8.129e-010|RMSF=8.1 20e-005|ZeroPoint=0.1573914|Thermal=0.1625619|Dipole=0.0245964,0.07494 09,0.005168|DipoleDeriv=-0.1929706,0.0901301,-0.086076,0.1217753,0.067 0232,-0.0632357,-0.0802611,0.0400678,0.0109822,-0.1980322,0.1111885,-0 .0270452,0.0832964,0.060934,0.111776,-0.0872841,0.0263351,0.0221331,0. 1192148,-0.0651482,0.0257344,-0.0719286,-0.1058469,-0.0862851,0.026491 2,-0.0859968,-0.0055944,0.1000188,-0.1007488,0.0640176,-0.0941085,-0.1 036946,0.0379858,0.065292,0.037031,0.0114493,0.1886988,-0.0570453,0.01 3666,-0.0684161,-0.0005743,0.0390965,0.0392178,-0.0053397,0.0820128,-0 .0919156,0.0106819,0.1349819,0.0102437,0.0320449,-0.0364101,0.1026144, -0.0075788,-0.029154,-0.0442495,0.0232442,-0.1408464,0.0301985,0.01431 83,-0.0357232,-0.0746367,0.0185446,-0.0709877,0.0816933,-0.014682,0.04 83471,0.001794,0.10078,0.013973,0.0576405,0.0107888,0.0404423,0.04643, -0.0547964,-0.023983,-0.0324177,-0.1141613,-0.1129675,-0.0157847,-0.12 12104,-0.038154,-0.1012563,0.0674013,-0.0545917,0.0320123,0.0242337,0. 0306467,-0.0829943,0.0626288,-0.0130099,0.0915191,0.0167693,0.0351976, -0.0008476,0.0973429,-0.0329366,0.042448,-0.0351822,0.0340535,-0.09796 47,0.0350449,-0.0617425,0.074954,0.0259288,0.0157747,-0.0988855,0.0053 054,-0.0179966,0.0275553,-0.0622401,0.0426404,-0.0857793,-0.1242072,0. 0908935,0.0512702,0.0936133,-0.0092333,0.181392,-0.0744975,-0.0173904, -0.0681999,0.0147409,-0.050804,0.0306239,-0.030513,0.0740044,-0.067461 1,0.0414249,0.1350566,0.0470453,0.0108263,-0.0441051,0.0922765,-0.0482 722,-0.03239,-0.0426721,0.0332733,-0.087966,0.0203782,0.0003111,0.1223 209,-0.0680278,0.0397784,-0.0585579|Polar=45.0184372,3.8231317,53.6777 253,-7.6584065,1.8155926,65.1790812|PolarDeriv=2.9899128,-1.2448717,0. 6311111,-6.1105342,2.3754843,0.5922316,-1.5650436,0.4911237,1.2203475, 2.3200055,1.1980736,2.8235835,0.0671847,0.3773785,2.1236339,1.8866708, 1.2893395,-11.1248199,-3.7805579,0.7364573,0.9768086,5.7777335,-2.8021 56,0.5055865,1.405259,0.9831334,1.2222997,-2.6045628,-1.0802573,0.7285 028,-0.3260422,-0.646758,-1.9154889,-1.4370212,0.2292755,11.5779159,-1 .006592,-1.5172222,-0.5170206,-0.6133366,-0.9499321,0.1120988,-0.05203 01,-0.7763117,-7.188271,-0.6977597,-3.7675469,-1.9530333,-0.493844,-0. 5696511,-2.6824631,-0.0250391,-2.9193269,-3.5880559,-1.6644254,-2.6124 395,-1.8611714,0.6664267,1.0530731,-1.0360503,-1.2945181,-2.5550473,-6 .7324366,1.295078,3.0048394,-0.9788777,0.634653,0.7676761,2.159915,-1. 5062401,-1.9840221,2.7147636,1.8788937,-0.4704614,-0.3898008,-6.121351 7,1.9504279,-1.5693681,-0.5211225,-0.5849215,-1.4743887,1.8515671,2.20 13919,-1.1942684,-3.0598672,1.9493396,3.9784936,-0.619556,-1.0883459,- 5.0811817,-6.0885071,0.4431155,-0.5219345,4.3064432,-0.6078599,-2.2772 815,0.3138601,-1.8995436,0.8017503,-0.5723953,1.0767823,0.5013185,2.06 03142,-0.3908209,-0.3310342,-3.2784515,0.5615028,5.5292964,2.9978442,- 0.3827292,0.762636,3.7531192,-0.2761025,2.9068595,-0.1090968,1.533438, -0.5987958,-0.4020777,1.5891252,-0.3083862,1.2254837,-0.324648,-0.0900 36,2.5719306,-0.2275008,7.5812191,1.628839,-1.2998503,-0.3334342,3.374 8706,-2.4653738,-0.7925978,-0.3522317,0.4671051,0.2028853,-2.1061373,- 3.6635012,-0.5705033,3.4844364,-2.7667053,-4.4879643,-0.3783014,-0.982 7139,0.053998,0.8111589,2.1383924,0.7668519,0.8951014,0.7204194,0.5098 764,0.3665884,0.6881904,6.5402739,0.4867775,3.6473498,1.5092851,-0.304 9092,0.5547223,2.6406399,0.5791008,3.0709354,3.7401398,-5.6101437,2.05 96964,-1.0869919,-1.6629725,0.7469182,-0.3785209,0.7906438,-2.3396818, 2.1329013,0.4891489,-0.4025503,0.1386698,-1.5746947,0.9428629,0.010920 8,-1.6733095,1.1675833,-1.8141101,-1.7263049,0.6770582,0.1712783,-3.10 79182,2.5513986,0.6862074,0.9839138,-1.0897266,-1.5487787,2.8342689,3. 3393194,0.16954,-3.2897848,2.9463886,4.3491266,0.1943617,0.1969883,-0. 1867153,6.6639006,-0.6529722,0.3235402,1.920429,-0.3172684,0.387353,-0 .9265083,2.1120383,-0.8980186,-0.5667557,0.2791075,-0.3262688,1.927132 ,-0.4862383,-0.4062916,1.9884904,-0.3318676,1.9198959,2.215371,2.38623 29,1.0396093,-0.9803177,-0.9713327,0.2746841,0.8932132,2.2470057,6.752 0156,-1.1707063,-2.8876592,1.0543117,-0.1089771,-1.1578516,-1.984034,1 .1316061,2.4886984,-2.8025457,-1.9196707,0.2196945,-0.00078,5.005788,- 3.352172,-0.0663378,0.6383015,0.0174656,-0.7588405,-3.3171478,-0.69494 28,-2.9876593,2.5016567,-2.6715783,-3.0381515,-0.7976123,-2.5986976,4. 2647358,5.412959,-1.1756905,0.6431382,-3.9123188,1.1603882,2.3598435,- 0.7495659,1.9212339,-1.7616407,1.2455001,-1.5663974,-0.5431596,-1.7349 736,0.8824237,-0.047729,3.2603092,-0.9165031,-5.5750008,-2.8026777,0.6 955898,-0.6038405,-3.1911618,1.1840877,-2.2145845,0.1783367,-1.2155015 ,2.0886969,0.9151964,-2.273134,1.936945,-1.0077679,0.59346,-0.2795374, -1.8969383,2.0446557,-7.2095349|HyperPolar=2.4731231,0.9096551,-5.3340 218,-4.1388348,7.8853055,10.2706223,-8.076394,1.4548841,-1.0546984,-0. 1043318|PG=C02 [X(C6H10)]|NImag=0||0.29198494,0.11110032,0.60511571,-0 .19534494,0.11777043,0.91926665,-0.13258598,-0.01346351,0.16227687,0.3 1479886,-0.01489287,-0.13552363,-0.02206232,0.14505495,0.60023859,0.16 209930,-0.02230303,-0.59195000,-0.23563216,-0.01244820,0.90132985,-0.0 5845073,-0.03766991,-0.01754996,0.00933488,0.00969353,0.01000517,0.045 14390,-0.03612681,-0.27638013,-0.13655659,-0.00312634,0.00288798,0.002 46600,0.04502544,0.28935608,-0.01435026,-0.12960597,-0.15061497,-0.004 10143,-0.03645393,-0.01722214,0.01026147,0.14654032,0.15955900,0.00291 204,-0.01259463,0.00592093,-0.10471090,-0.10418501,0.05585330,-0.00800 726,0.00354577,-0.00285770,0.09387775,0.00028086,0.00498509,-0.0051503 5,-0.10582878,-0.26197012,0.10205953,0.00328605,0.00059016,0.00125855, 0.11694653,0.27521497,0.01922105,0.03403428,-0.01289641,0.05411344,0.0 9462977,-0.11876481,-0.00298453,0.00092668,-0.00015466,-0.06693861,-0. 10476135,0.12496625,0.01099611,0.00874820,0.00777469,-0.09446246,-0.01 049761,0.00002970,0.01178550,-0.00420223,0.00629130,0.00281389,-0.0112 2744,-0.00776672,0.64136000,0.00014386,0.00419878,-0.00690990,-0.01243 671,-0.16889936,-0.05014240,-0.00407773,0.00242929,0.00165567,-0.00089 026,-0.01867331,-0.01902797,-0.02424680,0.48620055,-0.00432817,-0.0368 3922,-0.02265432,0.00162692,-0.04066975,-0.13690092,0.00527962,-0.0006 3421,-0.00205607,0.00376138,0.01366192,0.01186488,-0.01069503,-0.00146 432,0.58975843,-0.00026331,-0.00006989,-0.00106512,0.00638361,-0.00174 269,-0.00345817,-0.00039708,0.00011181,-0.00017400,0.00080864,0.000959 72,0.00022306,-0.25711515,0.02914119,0.12099876,0.28014285,-0.00184772 ,-0.00514264,-0.00086020,0.03048120,-0.00529581,-0.02090008,-0.0014767 4,0.00066585,-0.00165623,-0.00037160,0.00087254,0.00072711,0.02947831, -0.06276945,-0.01702242,-0.03131529,0.07210206,-0.00122183,-0.00338777 ,0.00025734,0.02038938,-0.00394695,-0.01605085,-0.00100077,0.00032710, -0.00128558,-0.00064521,0.00022484,0.00105081,0.11986763,-0.01721133,- 0.12842645,-0.13362190,0.02026433,0.14187489,-0.00004810,-0.00007897,0 .00067473,0.00085592,-0.00104540,-0.00080882,-0.00000209,0.00004111,-0 .00016034,-0.00023596,-0.00063964,-0.00017237,-0.20750098,0.02893396,- 0.13156785,-0.02687641,0.00507752,-0.02239883,0.22517044,-0.00018768,- 0.00328154,-0.00012659,-0.02492498,0.00492367,-0.02618301,0.00254462,- 0.00093205,0.00026660,0.00063045,-0.00034517,0.00111135,0.02525762,-0. 06157113,0.02385930,0.00384454,-0.00095740,0.00348298,-0.03054077,0.07 253192,-0.00096109,-0.00286364,0.00096127,-0.01597718,-0.00018642,-0.0 1982182,0.00183509,-0.00068480,-0.00004745,-0.00001834,-0.00074926,0.0 0002526,-0.13155139,0.02766035,-0.17308529,0.01496529,-0.00248594,0.01 472927,0.14674305,-0.02676551,0.19045997,0.00035903,0.00038550,0.00063 535,-0.00193065,-0.00675779,0.00092612,-0.00021223,-0.00013863,0.00008 176,0.00102722,-0.00075354,-0.00031799,-0.09411314,-0.01029981,0.00653 042,-0.00490883,-0.02965657,0.01778646,0.00557939,0.02604962,-0.015601 04,0.59086761,0.00093885,0.00169058,0.00145191,-0.00962422,-0.03524157 ,0.01814176,-0.00041463,0.00084087,0.00046843,0.00051493,-0.00241221,- 0.00326243,-0.00734354,-0.15045734,0.03659090,0.00152506,0.00426990,-0 .00330884,-0.00177442,-0.00826656,0.00364382,-0.00557017,0.58682623,0. 00106202,0.00051791,0.00049435,-0.00554038,-0.02012211,0.01627038,-0.0 0027896,0.00067627,-0.00021808,-0.00015033,-0.00533514,-0.00309043,0.0 0753854,0.03984660,-0.12111444,0.00157427,0.01936366,-0.01157833,0.006 56310,0.02341998,-0.01334224,0.09038872,0.05997869,0.57158597,-0.00020 725,-0.00036589,0.00000412,0.00068044,-0.00080356,0.00123867,-0.000075 77,0.00005256,-0.00012515,0.00013196,-0.00034775,-0.00019010,-0.002357 74,-0.00467673,-0.00490398,-0.00041246,0.00003120,-0.00020798,0.000692 96,0.00057561,0.00022762,-0.08227262,-0.05853679,-0.04888041,0.0856811 9,-0.00007957,0.00077608,0.00039217,-0.00158211,-0.00401561,0.00576031 ,-0.00006918,0.00005777,-0.00012716,0.00001632,-0.00138366,-0.00105510 ,-0.00851568,-0.02489775,-0.02022663,-0.00055042,0.00064602,0.00016192 ,0.00112946,0.00106730,-0.00033979,-0.05670165,-0.21337677,-0.12540852 ,0.06479341,0.23441712,0.00024234,0.00067997,0.00022194,0.00130362,0.0 0365732,-0.00308650,-0.00004819,-0.00011355,0.00009440,-0.00002479,0.0 0105729,0.00078996,0.00614728,0.02033947,0.01431205,-0.00008911,-0.001 07853,0.00053098,-0.00005451,-0.00083174,0.00154479,-0.04811628,-0.127 02988,-0.16123457,0.04967722,0.13742530,0.17738886,0.00017590,0.000489 82,0.00036419,0.00019810,0.00046182,0.00011355,-0.00004712,0.00009936, -0.00003936,-0.00008994,0.00019971,0.00009437,0.00768107,-0.00435284,0 .00594210,0.00132410,0.00046336,-0.00046610,0.00091378,-0.00195545,0.0 0123660,-0.24893240,0.06305228,-0.11322428,-0.00878692,0.00208275,-0.0 0510647,0.27468149,-0.00012941,-0.00012700,-0.00037959,0.00027020,0.00 137312,0.00082637,-0.00001937,0.00002453,-0.00008231,-0.00021430,0.000 06168,-0.00008016,0.02708524,-0.01052933,0.01760189,-0.00014448,0.0017 0255,-0.00059034,-0.00118042,-0.00485146,0.00304629,0.06042175,-0.0808 7853,0.03397456,-0.02554765,0.00925834,-0.01402350,-0.06829026,0.08529 559,-0.00024224,0.00025826,0.00035589,0.00090199,-0.00125172,0.0003946 4,-0.00017614,0.00005376,0.00004945,0.00012479,0.00007331,0.00006757,- 0.01829147,0.00733876,-0.01345589,0.00006584,-0.00059464,0.00000851,0. 00147939,0.00398385,-0.00131421,-0.11333997,0.03509416,-0.12427993,-0. 01971763,0.00664781,-0.01176265,0.12034126,-0.04203893,0.13820094,-0.0 0560002,-0.01414418,-0.01270998,0.00018435,0.00079138,-0.00026113,-0.0 0025461,-0.00135949,0.00162938,0.00045159,0.00048187,-0.00012455,-0.00 944656,-0.00146615,0.00993200,0.00078512,-0.00043844,-0.00007870,0.001 27537,0.00082777,-0.00173645,-0.14260743,0.01081328,0.03870618,0.00884 394,-0.00236705,-0.00869942,-0.02686761,0.00618449,0.02556279,0.591677 76,-0.01205754,-0.03109724,-0.02156727,0.00015186,0.00215102,-0.001333 04,-0.00272224,-0.00222210,0.00281128,0.00080869,0.00029630,-0.0003280 8,-0.02775583,0.00655180,0.02469647,-0.00166915,-0.00639726,0.00446217 ,0.00004288,0.00053132,-0.00058621,0.01616590,-0.09697431,-0.01143755, 0.02357780,-0.00400950,-0.01949569,0.00873193,-0.00216518,-0.00927745, -0.00088685,0.60784400,0.00506422,0.01298529,0.01579541,0.00056177,-0. 00080916,0.00020859,0.00282889,0.00443527,-0.00199871,-0.00050074,-0.0 0029406,-0.00033733,0.02145082,0.00020306,-0.01819646,0.00023773,0.002 97485,-0.00157030,-0.00034905,-0.00135941,0.00026570,0.03967093,-0.009 62277,-0.12708845,0.01984191,-0.00273887,-0.01686197,-0.01347623,0.002 86310,0.01198112,0.03853026,-0.09755950,0.54975806,0.00021571,0.000381 23,-0.00035913,-0.00010765,-0.00056344,0.00043262,-0.00003730,-0.00014 084,0.00010254,-0.00005368,-0.00004102,0.00000761,0.00075312,0.0002326 5,-0.00167001,0.00053181,0.00014002,0.00014592,0.00010516,-0.00063744, 0.00113757,-0.02585035,0.01022964,-0.01293754,0.00099897,0.00039725,0. 00019616,-0.00281832,0.00112153,0.00443702,-0.23987068,0.07243613,-0.1 0799017,0.26358541,0.00038891,0.00132579,-0.00060013,0.00015163,0.0001 5246,0.00006949,0.00027211,0.00001747,0.00001324,0.00009919,0.00001903 ,0.00008992,-0.00140540,0.00065571,0.00020143,-0.00009405,-0.00003739, -0.00007165,-0.00010063,0.00043587,-0.00019542,0.00742134,-0.00327675, 0.00411306,-0.00002959,-0.00036189,0.00015775,0.00050770,0.00043304,-0 .00157934,0.07510406,-0.09167433,0.04720582,-0.08326634,0.09704306,0.0 0151982,0.00060249,0.00042436,-0.00035077,-0.00011221,0.00035998,0.000 08759,-0.00014530,0.00005914,-0.00016708,0.00005608,0.00006152,-0.0003 2028,-0.00052174,0.00177977,-0.00025315,-0.00035599,0.00017572,-0.0002 4895,0.00007445,-0.00021767,0.02568675,-0.00923631,0.01207544,-0.00110 359,0.00017334,0.00106235,0.00462588,-0.00087493,-0.00315644,-0.108416 96,0.04626428,-0.12254585,0.11762546,-0.04635672,0.13754955,0.00031697 ,-0.00181594,-0.00250820,0.00036542,0.00072889,-0.00013301,-0.00022984 ,-0.00050520,0.00036830,-0.00002118,0.00000419,-0.00003033,-0.00428115 ,0.00268381,0.00337482,-0.00013524,-0.00134855,0.00091316,0.00008818,- 0.00007519,0.00037628,-0.00666485,-0.02519735,0.01503494,0.00144580,0. 00027552,-0.00070533,0.00038807,-0.00035011,-0.00107216,-0.07609900,-0 .05376601,0.03165267,0.00929244,0.02751878,-0.01568731,0.07930143,-0.0 0113767,-0.00237192,-0.00532966,0.00042720,0.00033958,-0.00028578,-0.0 0080070,-0.00099409,0.00070619,0.00011590,-0.00003248,0.00016570,0.001 68885,0.00045834,-0.00159424,0.00012527,0.00047068,-0.00038226,-0.0000 0057,0.00001782,-0.00003844,0.00338231,0.00886869,-0.00624853,-0.00050 250,0.00093170,0.00075021,-0.00093507,0.00027324,0.00038026,-0.0557461 7,-0.25324049,0.11621010,-0.00252797,-0.01093875,0.00638477,0.06209705 ,0.27721055,-0.00111898,-0.00370394,-0.00436673,-0.00014828,-0.0006467 5,0.00008577,-0.00079138,-0.00107984,0.00076219,0.00003814,0.00010436, 0.00013006,0.00507507,-0.00273226,-0.00266843,0.00049832,0.00153136,-0 .00083125,-0.00021521,-0.00017879,0.00030234,0.00536899,0.02304833,-0. 01423137,-0.00102803,-0.00006952,0.00010744,-0.00007895,-0.00035673,0. 00103812,0.03299146,0.11714126,-0.12754448,0.00474094,0.01555578,-0.00 964493,-0.03764611,-0.12511586,0.14097519,-0.11177188,-0.03778361,0.02 617262,0.00317964,-0.01152955,0.01005400,0.00111580,-0.00323839,0.0041 6162,0.01208944,-0.00359225,0.00426266,-0.00673049,0.00181676,-0.00485 412,0.00014396,0.00059408,0.00058354,0.00004361,-0.00161769,-0.0010221 7,0.00958045,0.02374206,0.02143378,-0.00508992,0.00140924,0.00583043,0 .00133649,0.00090469,0.00014497,-0.10400679,-0.02201565,-0.01963419,-0 .00850579,-0.02453857,-0.02210919,-0.00393911,-0.00657756,-0.00867689, 0.61095769,-0.03567365,-0.16214823,0.03570913,-0.00271614,0.00626345,0 .00443772,-0.01358625,-0.01725088,0.01573508,-0.00368345,0.00266763,-0 .00463697,0.00250359,-0.00200372,0.00189937,-0.00019505,-0.00040831,-0 .00001396,-0.00002635,0.00013829,0.00034430,0.00010186,-0.00839601,-0. 01169998,0.00067989,0.00100875,-0.00033410,-0.00052259,-0.00002243,0.0 0036363,-0.01909214,-0.13010532,-0.03845763,0.00404393,0.00803031,0.00 783348,-0.01066424,-0.02255553,-0.02507286,-0.06548621,0.51713086,0.02 209790,0.02704962,-0.12634263,0.01912512,0.03536209,-0.01690253,-0.007 21175,-0.01700559,0.01214054,0.00479126,-0.00218854,-0.00259834,-0.005 04757,0.00116566,0.00015094,0.00001155,0.00010076,0.00114247,0.0004421 9,-0.00055551,-0.00044292,-0.00546754,-0.02358349,-0.02227565,0.003679 14,-0.00020801,-0.00241007,-0.00156162,0.00064358,0.00187455,-0.018150 91,-0.03535789,-0.13157281,-0.00493412,-0.01602040,-0.01582866,0.00596 676,0.01431418,0.01355120,-0.01514545,-0.00422611,0.58923043,-0.012545 25,0.00530057,0.01043270,-0.00107584,-0.00298837,-0.00078271,0.0005881 7,-0.00069275,-0.00035693,0.00062757,-0.00020736,0.00089677,-0.0002539 6,0.00009715,-0.00009574,-0.00003050,0.00009771,0.00001455,-0.00000683 ,0.00004683,0.00007834,-0.00054332,-0.00213498,-0.00180194,0.00063786, -0.00019666,-0.00047039,0.00030442,-0.00016005,-0.00000875,0.01141054, -0.00544047,-0.00998059,0.00128665,0.00034534,0.00050309,0.00019240,0. 00079824,0.00065533,-0.22585310,0.07263025,0.11362162,0.24702180,-0.02 891454,0.01091454,0.02106095,-0.00130916,-0.00485098,0.00063357,0.0007 1439,0.00119316,-0.00067071,0.00155081,-0.00059414,0.00158638,-0.00076 082,0.00004776,-0.00025607,0.00003880,0.00015767,0.00000018,0.00000716 ,0.00014010,-0.00000273,-0.00325543,-0.00406734,-0.00298110,0.00113526 ,-0.00011922,-0.00139318,-0.00043002,0.00013556,0.00041444,0.02254207, -0.00940771,-0.01532164,-0.00019118,0.00154838,0.00062401,0.00028680,- 0.00008108,0.00085613,0.07242856,-0.08961403,-0.05048807,-0.07709843,0 .10058289,0.01545972,-0.00536912,-0.01333234,0.00080408,0.00269177,0.0 0077822,-0.00058821,0.00019244,0.00095066,-0.00073615,0.00041034,-0.00 105023,0.00033045,-0.00046895,0.00108432,0.00001821,0.00002371,-0.0000 7025,-0.00004320,0.00005775,0.00004963,-0.00308456,-0.00394360,-0.0025 7178,0.00117242,-0.00015490,-0.00101445,0.00011283,-0.00004078,0.00023 015,0.02019711,-0.00787480,-0.01422009,0.00000081,0.00095915,0.0002001 3,-0.00024354,-0.00005029,0.00065322,0.11278888,-0.04965460,-0.1328439 3,-0.12605918,0.05489025,0.14651512,0.01451182,-0.00841911,0.01528112, -0.00110773,-0.00172430,0.00032356,-0.00025423,0.00065464,-0.00073121, -0.00162118,0.00047886,-0.00029378,0.00087193,-0.00060236,0.00066888,0 .00001890,0.00009149,-0.00005932,-0.00005441,0.00016217,0.00026784,0.0 0062212,-0.00022000,0.00051228,0.00008958,-0.00004163,-0.00008256,0.00 053887,0.00004815,-0.00020970,-0.00987598,0.00439857,-0.00790821,0.000 47452,-0.00237450,-0.00139129,-0.00002035,-0.00040661,0.00033559,-0.17 255001,0.07168656,-0.11221657,-0.02176061,0.01325573,-0.02012966,0.190 11675,0.01819466,-0.01293425,0.02315800,-0.00152509,-0.00253279,-0.000 79921,-0.00069939,-0.00028392,-0.00085905,-0.00228934,0.00070368,-0.00 011913,0.00119353,-0.00074083,0.00019557,0.00003463,0.00012098,-0.0000 1042,0.00015509,0.00041903,0.00020341,-0.00079471,0.00085113,0.0013422 0,-0.00003527,0.00000133,0.00023286,0.00039750,0.00001628,0.00013382,- 0.02124444,0.00991899,-0.02071446,-0.00161415,-0.00337200,-0.00440969, 0.00012755,0.00164374,0.00071933,0.07548410,-0.10273481,0.07099773,0.0 0960299,-0.00598555,0.00833164,-0.07698766,0.11490902,-0.00919888,0.01 017443,-0.01561980,0.00064700,0.00236858,0.00127214,0.00033207,0.00060 203,-0.00001772,0.00154915,-0.00042752,-0.00006408,-0.00083302,0.00026 931,-0.00039211,0.00006840,-0.00003175,0.00004302,0.00011667,-0.000255 69,-0.00006662,-0.00114811,0.00156931,0.00059913,0.00031576,-0.0002323 6,0.00031743,0.00112223,-0.00048854,-0.00023180,-0.01737106,0.00944202 ,-0.01607242,-0.00093569,-0.00354198,-0.00235441,0.00033906,0.00013364 ,0.00168166,-0.11399047,0.06777350,-0.16687258,0.01335385,-0.00895239, 0.01464162,0.12563304,-0.07840260,0.18313655||-0.00020267,0.00008426,- 0.00028640,0.00020148,-0.00008787,0.00028615,0.00001708,0.00000064,0.0 0003174,-0.00001210,0.00001452,-0.00003070,-0.00001567,0.00004826,-0.0 0000736,-0.00003665,0.00000524,0.00001993,-0.00005142,-0.00006354,-0.0 0007660,0.00000175,0.00005696,0.00003308,0.00001423,-0.00003586,-0.000 05318,0.00001479,0.00001413,-0.00002690,0.00003354,0.00005057,-0.00002 566,-0.00000468,0.00001666,0.00002902,-0.00003480,-0.00002681,0.000048 86,0.00004081,0.00002834,0.00001264,0.00003346,-0.00001497,-0.00002060 ,0.00000085,-0.00009053,0.00006597|||@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:59:40 2015.