Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3748. 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 06-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\Hexadiene\opti_gauche_attempt5symm.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19714 -2.72741 -0.36643 H 0.48727 -3.16699 0.57045 H 0.33184 -3.33721 -1.23951 C -0.29976 -1.51049 -0.4385 H -0.58496 -1.10995 -1.39523 C -0.4976 -0.5977 0.74778 H -0.36471 -1.16249 1.66415 H -1.50747 -0.20049 0.74308 C 0.4976 0.5977 0.74778 H 1.50747 0.20049 0.74308 H 0.36471 1.16249 1.66415 C 0.29976 1.51049 -0.4385 H 0.58496 1.10995 -1.39523 C -0.19714 2.72741 -0.36643 H -0.48727 3.16699 0.57045 H -0.33184 3.33721 -1.23951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5098 estimate D2E/DX2 ! ! R6 R(6,7) 1.0846 estimate D2E/DX2 ! ! R7 R(6,8) 1.0852 estimate D2E/DX2 ! ! R8 R(6,9) 1.5554 estimate D2E/DX2 ! ! R9 R(9,10) 1.0852 estimate D2E/DX2 ! ! R10 R(9,11) 1.0846 estimate D2E/DX2 ! ! R11 R(9,12) 1.5098 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2813 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8494 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8689 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5369 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4235 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0375 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4488 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.8662 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3824 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9558 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7721 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3063 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3063 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7721 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3824 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9558 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.8662 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4488 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0375 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4235 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5369 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8494 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8689 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2813 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5302 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.027 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.247 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1958 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -11.5382 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -129.9116 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 109.4258 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 169.0013 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 50.6279 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -70.0346 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -57.9202 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -175.0114 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.6368 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 63.4316 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -53.6596 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -175.0114 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.4772 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.4316 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -57.9202 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.0346 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4258 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 50.6279 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -129.9116 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 169.0013 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -11.5382 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.027 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1958 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.5302 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.247 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197136 -2.727412 -0.366434 2 1 0 0.487266 -3.166989 0.570453 3 1 0 0.331844 -3.337206 -1.239508 4 6 0 -0.299758 -1.510489 -0.438504 5 1 0 -0.584960 -1.109947 -1.395226 6 6 0 -0.497597 -0.597705 0.747782 7 1 0 -0.364707 -1.162492 1.664148 8 1 0 -1.507474 -0.200487 0.743082 9 6 0 0.497597 0.597705 0.747782 10 1 0 1.507474 0.200487 0.743082 11 1 0 0.364707 1.162492 1.664148 12 6 0 0.299758 1.510489 -0.438504 13 1 0 0.584960 1.109947 -1.395226 14 6 0 -0.197136 2.727412 -0.366434 15 1 0 -0.487266 3.166989 0.570453 16 1 0 -0.331844 3.337206 -1.239508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074785 0.000000 3 H 1.073431 1.824580 0.000000 4 C 1.316433 2.093178 2.092229 0.000000 5 H 2.070333 3.040557 2.413599 1.075681 0.000000 6 C 2.501956 2.757285 3.484561 1.509832 2.205110 7 H 2.624482 2.437219 3.694020 2.132245 3.067742 8 H 3.243774 3.578955 4.141589 2.137950 2.500102 9 C 3.519681 3.768882 4.411386 2.547064 2.946267 10 H 3.394202 3.522857 4.222327 2.754937 3.266172 11 H 4.391207 4.467169 5.355332 3.465183 3.927546 12 C 4.239756 4.788733 4.913531 3.079892 2.926556 13 H 3.991759 4.708038 4.457072 2.926556 2.509311 14 C 5.469054 6.007506 6.149932 4.239756 3.991759 15 H 6.007506 6.408509 6.800842 4.788733 4.708038 16 H 6.149932 6.800842 6.707329 4.913531 4.457072 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.085198 1.754917 0.000000 9 C 1.555447 2.163698 2.158111 0.000000 10 H 2.158111 2.492215 3.041495 1.085198 0.000000 11 H 2.163698 2.436718 2.492215 1.084606 1.754917 12 C 2.547064 3.465183 2.754937 1.509832 2.137950 13 H 2.946267 3.927546 3.266172 2.205110 2.500102 14 C 3.519681 4.391207 3.394202 2.501956 3.243774 15 H 3.768882 4.467169 3.522857 2.757285 3.578955 16 H 4.411386 5.355332 4.222327 3.484561 4.141589 11 12 13 14 15 11 H 0.000000 12 C 2.132245 0.000000 13 H 3.067742 1.075681 0.000000 14 C 2.624482 1.316433 2.070333 0.000000 15 H 2.437219 2.093178 3.040557 1.074785 0.000000 16 H 3.694020 2.092229 2.413599 1.073431 1.824580 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 0.385069 2.707279 -0.366435 2 1 0 0.194635 3.198338 0.570453 3 1 0 0.382586 3.331770 -1.239509 4 6 0 0.612914 1.412717 -0.438505 5 1 0 0.806800 0.960851 -1.395226 6 6 0 0.612914 0.478739 0.747782 7 1 0 0.602675 1.058859 1.664148 8 1 0 1.515734 -0.123381 0.743082 9 6 0 -0.612914 -0.478739 0.747782 10 1 0 -1.515734 0.123381 0.743082 11 1 0 -0.602675 -1.058859 1.664148 12 6 0 -0.612914 -1.412717 -0.438505 13 1 0 -0.806800 -0.960851 -1.395226 14 6 0 -0.385069 -2.707279 -0.366435 15 1 0 -0.194635 -3.198338 0.570453 16 1 0 -0.382586 -3.331770 -1.239509 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9345331 1.6565131 1.5528026 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 216.4682251338 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= 7.08D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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) = -231.691530324 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97616 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61204 Alpha occ. eigenvalues -- -0.56498 -0.55841 -0.53459 -0.50903 -0.47434 Alpha occ. eigenvalues -- -0.45906 -0.37321 -0.35203 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33532 0.34624 0.36228 0.37543 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45082 0.49783 0.52815 Alpha virt. eigenvalues -- 0.58399 0.61656 0.85087 0.89120 0.94307 Alpha virt. eigenvalues -- 0.94644 0.98751 1.01037 1.02238 1.03406 Alpha virt. eigenvalues -- 1.09217 1.09382 1.11378 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20946 1.28286 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39432 1.41412 1.43199 Alpha virt. eigenvalues -- 1.43666 1.45675 1.63142 1.64858 1.67817 Alpha virt. eigenvalues -- 1.72743 1.76909 1.99123 2.09017 2.35747 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196559 0.399739 0.396480 0.541316 -0.041772 -0.081041 2 H 0.399739 0.469890 -0.021695 -0.054862 0.002279 -0.001877 3 H 0.396480 -0.021695 0.466168 -0.051304 -0.001996 0.002588 4 C 0.541316 -0.054862 -0.051304 5.292947 0.398315 0.269552 5 H -0.041772 0.002279 -0.001996 0.398315 0.454043 -0.038321 6 C -0.081041 -0.001877 0.002588 0.269552 -0.038321 5.452858 7 H 0.001129 0.002309 0.000060 -0.050738 0.002159 0.391612 8 H 0.001477 0.000056 -0.000060 -0.046038 -0.000701 0.382221 9 C 0.000614 0.000052 -0.000067 -0.089705 -0.000602 0.249764 10 H 0.001359 0.000085 -0.000012 -0.000132 0.000242 -0.048016 11 H -0.000035 -0.000002 0.000001 0.003775 -0.000032 -0.039379 12 C 0.000114 0.000000 0.000002 0.000227 0.001727 -0.089705 13 H 0.000110 0.000000 -0.000002 0.001727 0.000276 -0.000602 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000614 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001129 0.001477 0.000614 0.001359 -0.000035 0.000114 2 H 0.002309 0.000056 0.000052 0.000085 -0.000002 0.000000 3 H 0.000060 -0.000060 -0.000067 -0.000012 0.000001 0.000002 4 C -0.050738 -0.046038 -0.089705 -0.000132 0.003775 0.000227 5 H 0.002159 -0.000701 -0.000602 0.000242 -0.000032 0.001727 6 C 0.391612 0.382221 0.249764 -0.048016 -0.039379 -0.089705 7 H 0.496388 -0.022046 -0.039379 -0.000591 -0.002235 0.003775 8 H -0.022046 0.503024 -0.048016 0.003400 -0.000591 -0.000132 9 C -0.039379 -0.048016 5.452858 0.382221 0.391612 0.269552 10 H -0.000591 0.003400 0.382221 0.503024 -0.022046 -0.046038 11 H -0.002235 -0.000591 0.391612 -0.022046 0.496388 -0.050738 12 C 0.003775 -0.000132 0.269552 -0.046038 -0.050738 5.292947 13 H -0.000032 0.000242 -0.038321 -0.000701 0.002159 0.398315 14 C -0.000035 0.001359 -0.081041 0.001477 0.001129 0.541316 15 H -0.000002 0.000085 -0.001877 0.000056 0.002309 -0.054862 16 H 0.000001 -0.000012 0.002588 -0.000060 0.000060 -0.051304 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001727 0.000114 0.000000 0.000002 5 H 0.000276 0.000110 0.000000 -0.000002 6 C -0.000602 0.000614 0.000052 -0.000067 7 H -0.000032 -0.000035 -0.000002 0.000001 8 H 0.000242 0.001359 0.000085 -0.000012 9 C -0.038321 -0.081041 -0.001877 0.002588 10 H -0.000701 0.001477 0.000056 -0.000060 11 H 0.002159 0.001129 0.002309 0.000060 12 C 0.398315 0.541316 -0.054862 -0.051304 13 H 0.454043 -0.041772 0.002279 -0.001996 14 C -0.041772 5.196559 0.399739 0.396480 15 H 0.002279 0.399739 0.469890 -0.021695 16 H -0.001996 0.396480 -0.021695 0.466168 Mulliken charges: 1 1 C -0.416049 2 H 0.204026 3 H 0.209838 4 C -0.215195 5 H 0.224276 6 C -0.450253 7 H 0.217624 8 H 0.225732 9 C -0.450253 10 H 0.225732 11 H 0.217624 12 C -0.215195 13 H 0.224276 14 C -0.416049 15 H 0.204026 16 H 0.209838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002184 4 C 0.009080 6 C -0.006896 9 C -0.006896 12 C 0.009080 14 C -0.002184 Electronic spatial extent (au): = 815.8137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3062 YY= -38.0574 ZZ= -36.5657 XY= -1.4275 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3298 YY= 0.9191 ZZ= 2.4107 XY= -1.4275 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6810 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9059 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0965 XYZ= -1.0462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4479 YYYY= -798.0067 ZZZZ= -147.3268 XXXY= -97.8683 XXXZ= 0.0000 YYYX= -93.9608 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0156 XXZZ= -48.6097 YYZZ= -150.4596 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.2964 N-N= 2.164682251338D+02 E-N=-9.711233418165D+02 KE= 2.312813264681D+02 Symmetry A KE= 1.167036649991D+02 Symmetry B KE= 1.145776614690D+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 -0.000009072 0.000014813 -0.000004194 2 1 0.000009636 0.000010619 -0.000003530 3 1 -0.000012401 -0.000002022 -0.000001448 4 6 0.000014807 -0.000039322 0.000000808 5 1 0.000011029 -0.000001091 -0.000000618 6 6 0.000053609 0.000059893 -0.000008450 7 1 -0.000004435 0.000001068 0.000007734 8 1 -0.000010358 0.000008929 0.000009699 9 6 -0.000053609 -0.000059893 -0.000008450 10 1 0.000010358 -0.000008929 0.000009699 11 1 0.000004435 -0.000001068 0.000007734 12 6 -0.000014807 0.000039322 0.000000808 13 1 -0.000011029 0.000001091 -0.000000618 14 6 0.000009072 -0.000014813 -0.000004194 15 1 -0.000009636 -0.000010619 -0.000003530 16 1 0.000012401 0.000002022 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059893 RMS 0.000019876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074436 RMS 0.000012397 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00636 0.00636 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04114 Eigenvalues --- 0.04114 0.05437 0.05437 0.09233 0.09233 Eigenvalues --- 0.12775 0.12775 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21992 0.21992 Eigenvalues --- 0.22000 0.22000 0.27193 0.31367 0.31367 Eigenvalues --- 0.35373 0.35373 0.35443 0.35443 0.36521 Eigenvalues --- 0.36521 0.36632 0.36632 0.36800 0.36800 Eigenvalues --- 0.62828 0.62828 RFO step: Lambda=-7.62740260D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046494 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.67D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48770 -0.00003 0.00000 -0.00004 -0.00004 2.48766 R4 2.03274 0.00000 0.00000 -0.00001 -0.00001 2.03274 R5 2.85317 0.00002 0.00000 0.00006 0.00006 2.85323 R6 2.04961 0.00001 0.00000 0.00002 0.00002 2.04962 R7 2.05073 0.00001 0.00000 0.00004 0.00004 2.05076 R8 2.93937 -0.00007 0.00000 -0.00027 -0.00027 2.93910 R9 2.05073 0.00001 0.00000 0.00004 0.00004 2.05076 R10 2.04961 0.00001 0.00000 0.00002 0.00002 2.04962 R11 2.85317 0.00002 0.00000 0.00006 0.00006 2.85323 R12 2.03274 0.00000 0.00000 -0.00001 -0.00001 2.03274 R13 2.48770 -0.00003 0.00000 -0.00004 -0.00004 2.48766 R14 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02949 0.00001 0.00000 0.00004 0.00004 2.02953 A2 2.12667 0.00000 0.00000 -0.00002 -0.00002 2.12665 A3 2.12701 0.00000 0.00000 -0.00001 -0.00001 2.12700 A4 2.08631 -0.00001 0.00000 -0.00005 -0.00005 2.08626 A5 2.17160 0.00001 0.00000 0.00004 0.00004 2.17164 A6 2.02524 0.00000 0.00000 0.00001 0.00001 2.02524 A7 1.91024 0.00000 0.00000 -0.00002 -0.00002 1.91023 A8 1.91753 0.00000 0.00000 0.00010 0.00010 1.91762 A9 1.96144 0.00001 0.00000 0.00008 0.00008 1.96152 A10 1.88418 0.00000 0.00000 -0.00008 -0.00008 1.88410 A11 1.89843 0.00000 0.00000 -0.00005 -0.00005 1.89838 A12 1.89030 -0.00001 0.00000 -0.00003 -0.00003 1.89027 A13 1.89030 -0.00001 0.00000 -0.00003 -0.00003 1.89027 A14 1.89843 0.00000 0.00000 -0.00005 -0.00005 1.89838 A15 1.96144 0.00001 0.00000 0.00008 0.00008 1.96152 A16 1.88418 0.00000 0.00000 -0.00008 -0.00008 1.88410 A17 1.91753 0.00000 0.00000 0.00010 0.00010 1.91762 A18 1.91024 0.00000 0.00000 -0.00002 -0.00002 1.91023 A19 2.02524 0.00000 0.00000 0.00001 0.00001 2.02524 A20 2.17160 0.00001 0.00000 0.00004 0.00004 2.17164 A21 2.08631 -0.00001 0.00000 -0.00005 -0.00005 2.08626 A22 2.12667 0.00000 0.00000 -0.00002 -0.00002 2.12665 A23 2.12701 0.00000 0.00000 -0.00001 -0.00001 2.12700 A24 2.02949 0.00001 0.00000 0.00004 0.00004 2.02953 D1 -3.13339 -0.00001 0.00000 -0.00033 -0.00033 -3.13373 D2 0.01792 -0.00001 0.00000 -0.00038 -0.00038 0.01755 D3 0.00431 -0.00001 0.00000 -0.00030 -0.00030 0.00401 D4 -3.12756 -0.00001 0.00000 -0.00035 -0.00035 -3.12790 D5 -0.20138 0.00000 0.00000 -0.00013 -0.00013 -0.20151 D6 -2.26739 0.00000 0.00000 -0.00008 -0.00008 -2.26746 D7 1.90984 0.00000 0.00000 -0.00015 -0.00015 1.90969 D8 2.94963 0.00000 0.00000 -0.00017 -0.00017 2.94946 D9 0.88362 0.00000 0.00000 -0.00012 -0.00012 0.88351 D10 -1.22233 0.00000 0.00000 -0.00019 -0.00019 -1.22253 D11 -1.01090 0.00000 0.00000 0.00052 0.00052 -1.01037 D12 -3.05453 0.00001 0.00000 0.00067 0.00067 -3.05386 D13 1.11067 0.00001 0.00000 0.00067 0.00067 1.11134 D14 1.10709 0.00000 0.00000 0.00052 0.00052 1.10761 D15 -0.93654 0.00001 0.00000 0.00066 0.00066 -0.93588 D16 -3.05453 0.00001 0.00000 0.00067 0.00067 -3.05386 D17 -3.13247 -0.00001 0.00000 0.00038 0.00038 -3.13209 D18 1.10709 0.00000 0.00000 0.00052 0.00052 1.10761 D19 -1.01090 0.00000 0.00000 0.00052 0.00052 -1.01037 D20 -1.22233 0.00000 0.00000 -0.00019 -0.00019 -1.22253 D21 1.90984 0.00000 0.00000 -0.00015 -0.00015 1.90969 D22 0.88362 0.00000 0.00000 -0.00012 -0.00012 0.88351 D23 -2.26739 0.00000 0.00000 -0.00008 -0.00008 -2.26746 D24 2.94963 0.00000 0.00000 -0.00017 -0.00017 2.94946 D25 -0.20138 0.00000 0.00000 -0.00013 -0.00013 -0.20151 D26 0.01792 -0.00001 0.00000 -0.00038 -0.00038 0.01755 D27 -3.12756 -0.00001 0.00000 -0.00035 -0.00035 -3.12790 D28 -3.13339 -0.00001 0.00000 -0.00033 -0.00033 -3.13373 D29 0.00431 -0.00001 0.00000 -0.00030 -0.00030 0.00401 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-3.813697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5554 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2813 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8494 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8689 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5369 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4235 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0375 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4488 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8662 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3824 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9558 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7721 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3063 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3063 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7721 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3824 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9558 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8662 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4488 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0375 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4235 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5369 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8494 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8689 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2813 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5302 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.027 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.247 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1958 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -11.5382 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -129.9116 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4258 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 169.0013 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 50.6279 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -70.0346 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.9202 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -175.0114 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6368 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4316 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -53.6596 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -175.0114 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.4772 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4316 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.9202 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.0346 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4258 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 50.6279 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -129.9116 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 169.0013 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -11.5382 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.027 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1958 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5302 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197136 -2.727412 -0.366434 2 1 0 0.487266 -3.166989 0.570453 3 1 0 0.331844 -3.337206 -1.239508 4 6 0 -0.299758 -1.510489 -0.438504 5 1 0 -0.584960 -1.109947 -1.395226 6 6 0 -0.497597 -0.597705 0.747782 7 1 0 -0.364707 -1.162492 1.664148 8 1 0 -1.507474 -0.200487 0.743082 9 6 0 0.497597 0.597705 0.747782 10 1 0 1.507474 0.200487 0.743082 11 1 0 0.364707 1.162492 1.664148 12 6 0 0.299758 1.510489 -0.438504 13 1 0 0.584960 1.109947 -1.395226 14 6 0 -0.197136 2.727412 -0.366434 15 1 0 -0.487266 3.166989 0.570453 16 1 0 -0.331844 3.337206 -1.239508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074785 0.000000 3 H 1.073431 1.824580 0.000000 4 C 1.316433 2.093178 2.092229 0.000000 5 H 2.070333 3.040557 2.413599 1.075681 0.000000 6 C 2.501956 2.757285 3.484561 1.509832 2.205110 7 H 2.624482 2.437219 3.694020 2.132245 3.067742 8 H 3.243774 3.578955 4.141589 2.137950 2.500102 9 C 3.519681 3.768882 4.411386 2.547064 2.946267 10 H 3.394202 3.522857 4.222327 2.754937 3.266172 11 H 4.391207 4.467169 5.355332 3.465183 3.927546 12 C 4.239756 4.788733 4.913531 3.079892 2.926556 13 H 3.991759 4.708038 4.457072 2.926556 2.509311 14 C 5.469054 6.007506 6.149932 4.239756 3.991759 15 H 6.007506 6.408509 6.800842 4.788733 4.708038 16 H 6.149932 6.800842 6.707329 4.913531 4.457072 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.085198 1.754917 0.000000 9 C 1.555447 2.163698 2.158111 0.000000 10 H 2.158111 2.492215 3.041495 1.085198 0.000000 11 H 2.163698 2.436718 2.492215 1.084606 1.754917 12 C 2.547064 3.465183 2.754937 1.509832 2.137950 13 H 2.946267 3.927546 3.266172 2.205110 2.500102 14 C 3.519681 4.391207 3.394202 2.501956 3.243774 15 H 3.768882 4.467169 3.522857 2.757285 3.578955 16 H 4.411386 5.355332 4.222327 3.484561 4.141589 11 12 13 14 15 11 H 0.000000 12 C 2.132245 0.000000 13 H 3.067742 1.075681 0.000000 14 C 2.624482 1.316433 2.070333 0.000000 15 H 2.437219 2.093178 3.040557 1.074785 0.000000 16 H 3.694020 2.092229 2.413599 1.073431 1.824580 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 0.385069 2.707279 -0.366435 2 1 0 0.194635 3.198338 0.570453 3 1 0 0.382586 3.331770 -1.239509 4 6 0 0.612914 1.412717 -0.438505 5 1 0 0.806800 0.960851 -1.395226 6 6 0 0.612914 0.478739 0.747782 7 1 0 0.602675 1.058859 1.664148 8 1 0 1.515734 -0.123381 0.743082 9 6 0 -0.612914 -0.478739 0.747782 10 1 0 -1.515734 0.123381 0.743082 11 1 0 -0.602675 -1.058859 1.664148 12 6 0 -0.612914 -1.412717 -0.438505 13 1 0 -0.806800 -0.960851 -1.395226 14 6 0 -0.385069 -2.707279 -0.366435 15 1 0 -0.194635 -3.198338 0.570453 16 1 0 -0.382586 -3.331770 -1.239509 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9345331 1.6565131 1.5528026 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|PB1611|06-Feb-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.197 13561,-2.72741163,-0.36643392|H,0.48726612,-3.16698903,0.57045344|H,0. 33184427,-3.33720614,-1.23950818|C,-0.29975821,-1.51048949,-0.43850439 |H,-0.58496042,-1.109947,-1.39522583|C,-0.49759718,-0.59770498,0.74778 239|H,-0.36470703,-1.16249199,1.66414845|H,-1.50747414,-0.20048735,0.7 4308233|C,0.49759718,0.59770498,0.74778239|H,1.50747414,0.20048735,0.7 4308233|H,0.36470703,1.16249199,1.66414845|C,0.29975821,1.51048949,-0. 43850439|H,0.58496042,1.109947,-1.39522583|C,-0.19713561,2.72741163,-0 .36643392|H,-0.48726612,3.16698903,0.57045344|H,-0.33184427,3.33720614 ,-1.23950818||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6915303|RMSD= 4.749e-009|RMSF=1.988e-005|Dipole=0.,0.,0.0503943|Quadrupole=-1.894439 2,0.102138,1.7923012,-1.6200452,0.,0.|PG=C02 [X(C6H10)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 06 12:52:05 2014.