Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5932. 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 17-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\ga uche_2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt 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; -------- gauche 2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.19141 -2.18672 -0.98588 H 0.30137 -2.66517 -1.81063 H -1.25384 -2.33227 -0.91666 C 0.46852 -1.45985 -0.11003 H 1.5327 -1.33331 -0.21515 C -0.46852 1.45985 -0.11003 H -1.5327 1.33331 -0.21515 C 0.19141 2.18672 -0.98588 H 1.25384 2.33227 -0.91666 H -0.30137 2.66517 -1.81063 C 0.15036 0.76077 1.07462 H -0.2462 1.1886 1.99177 H 1.22373 0.91875 1.0792 C -0.15036 -0.76077 1.07462 H 0.2462 -1.1886 1.99177 H -1.22373 -0.91875 1.0792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,14) 1.5083 estimate D2E/DX2 ! ! R6 R(6,7) 1.0768 estimate D2E/DX2 ! ! R7 R(6,8) 1.3157 estimate D2E/DX2 ! ! R8 R(6,11) 1.5083 estimate D2E/DX2 ! ! R9 R(8,9) 1.0746 estimate D2E/DX2 ! ! R10 R(8,10) 1.0733 estimate D2E/DX2 ! ! R11 R(11,12) 1.087 estimate D2E/DX2 ! ! R12 R(11,13) 1.0849 estimate D2E/DX2 ! ! R13 R(11,14) 1.551 estimate D2E/DX2 ! ! R14 R(14,15) 1.087 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2991 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8394 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8614 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7115 estimate D2E/DX2 ! ! A5 A(1,4,14) 124.9668 estimate D2E/DX2 ! ! A6 A(5,4,14) 115.3217 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.7115 estimate D2E/DX2 ! ! A8 A(7,6,11) 115.3217 estimate D2E/DX2 ! ! A9 A(8,6,11) 124.9668 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.8614 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.8394 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.2991 estimate D2E/DX2 ! ! A13 A(6,11,12) 109.3041 estimate D2E/DX2 ! ! A14 A(6,11,13) 109.9841 estimate D2E/DX2 ! ! A15 A(6,11,14) 112.0319 estimate D2E/DX2 ! ! A16 A(12,11,13) 107.4621 estimate D2E/DX2 ! ! A17 A(12,11,14) 108.3846 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.5523 estimate D2E/DX2 ! ! A19 A(4,14,11) 112.0319 estimate D2E/DX2 ! ! A20 A(4,14,15) 109.3041 estimate D2E/DX2 ! ! A21 A(4,14,16) 109.9841 estimate D2E/DX2 ! ! A22 A(11,14,15) 108.3846 estimate D2E/DX2 ! ! A23 A(11,14,16) 109.5523 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.4621 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1179 estimate D2E/DX2 ! ! D2 D(2,1,4,14) -179.8269 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.7242 estimate D2E/DX2 ! ! D4 D(3,1,4,14) 0.331 estimate D2E/DX2 ! ! D5 D(1,4,14,11) -123.9525 estimate D2E/DX2 ! ! D6 D(1,4,14,15) 115.8982 estimate D2E/DX2 ! ! D7 D(1,4,14,16) -1.8575 estimate D2E/DX2 ! ! D8 D(5,4,14,11) 56.1005 estimate D2E/DX2 ! ! D9 D(5,4,14,15) -64.0488 estimate D2E/DX2 ! ! D10 D(5,4,14,16) 178.1955 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.7242 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.1179 estimate D2E/DX2 ! ! D13 D(11,6,8,9) 0.331 estimate D2E/DX2 ! ! D14 D(11,6,8,10) -179.8269 estimate D2E/DX2 ! ! D15 D(7,6,11,12) -64.0488 estimate D2E/DX2 ! ! D16 D(7,6,11,13) 178.1955 estimate D2E/DX2 ! ! D17 D(7,6,11,14) 56.1005 estimate D2E/DX2 ! ! D18 D(8,6,11,12) 115.8982 estimate D2E/DX2 ! ! D19 D(8,6,11,13) -1.8575 estimate D2E/DX2 ! ! D20 D(8,6,11,14) -123.9525 estimate D2E/DX2 ! ! D21 D(6,11,14,4) 64.1692 estimate D2E/DX2 ! ! D22 D(6,11,14,15) -175.1469 estimate D2E/DX2 ! ! D23 D(6,11,14,16) -58.1721 estimate D2E/DX2 ! ! D24 D(12,11,14,4) -175.1469 estimate D2E/DX2 ! ! D25 D(12,11,14,15) -54.4631 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 62.5118 estimate D2E/DX2 ! ! D27 D(13,11,14,4) -58.1721 estimate D2E/DX2 ! ! D28 D(13,11,14,15) 62.5118 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 179.4866 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 -0.191409 -2.186724 -0.985883 2 1 0 0.301369 -2.665166 -1.810628 3 1 0 -1.253842 -2.332273 -0.916664 4 6 0 0.468516 -1.459850 -0.110025 5 1 0 1.532698 -1.333315 -0.215149 6 6 0 -0.468516 1.459850 -0.110025 7 1 0 -1.532698 1.333315 -0.215149 8 6 0 0.191409 2.186724 -0.985883 9 1 0 1.253842 2.332273 -0.916664 10 1 0 -0.301369 2.665166 -1.810628 11 6 0 0.150363 0.760774 1.074617 12 1 0 -0.246200 1.188603 1.991770 13 1 0 1.223732 0.918747 1.079197 14 6 0 -0.150363 -0.760774 1.074617 15 1 0 0.246200 -1.188603 1.991770 16 1 0 -1.223732 -0.918747 1.079197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074588 1.824464 0.000000 4 C 1.315665 2.091118 2.092440 0.000000 5 H 2.072410 2.415689 3.042178 1.076822 0.000000 6 C 3.760508 4.527751 3.955705 3.066379 3.437685 7 H 3.844966 4.679445 3.742515 3.437685 4.062951 8 C 4.390170 4.922716 4.744984 3.760508 3.844966 9 H 4.744984 5.165343 5.295891 3.955705 3.742515 10 H 4.922716 5.364302 5.165343 4.527751 4.679445 11 C 3.612508 4.481574 3.937503 2.536882 2.821268 12 H 4.501361 5.441470 4.676633 3.455816 3.794080 13 H 3.988876 4.695346 4.548732 2.764475 2.615832 14 C 2.506128 3.486461 2.766311 1.508342 2.196359 15 H 3.170830 4.079401 3.466568 2.130855 2.558615 16 H 2.634011 3.704997 2.445899 2.137930 3.073289 6 7 8 9 10 6 C 0.000000 7 H 1.076822 0.000000 8 C 1.315665 2.072410 0.000000 9 H 2.092440 3.042178 1.074588 0.000000 10 H 2.091118 2.415689 1.073285 1.824464 0.000000 11 C 1.508342 2.196359 2.506128 2.766311 3.486461 12 H 2.130855 2.558615 3.170830 3.466568 4.079401 13 H 2.137930 3.073289 2.634011 2.445899 3.704997 14 C 2.536882 2.821268 3.612508 3.937503 4.481574 15 H 3.455816 3.794080 4.501361 4.676633 5.441470 16 H 2.764475 2.615832 3.988876 4.548732 4.695346 11 12 13 14 15 11 C 0.000000 12 H 1.086954 0.000000 13 H 1.084941 1.751089 0.000000 14 C 1.550982 2.156484 2.170011 0.000000 15 H 2.156484 2.427667 2.495853 1.086954 0.000000 16 H 2.170011 2.495853 3.060468 1.084941 1.751089 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 0.128411 2.191326 -0.985917 2 1 0 -0.377929 2.655391 -1.810662 3 1 0 1.186216 2.367384 -0.916698 4 6 0 -0.510326 1.445765 -0.110059 5 1 0 -1.570427 1.288663 -0.215183 6 6 0 0.510326 -1.445765 -0.110059 7 1 0 1.570427 -1.288663 -0.215183 8 6 0 -0.128411 -2.191326 -0.985917 9 1 0 -1.186216 -2.367384 -0.916698 10 1 0 0.377929 -2.655391 -1.810662 11 6 0 -0.128411 -0.764785 1.074583 12 1 0 0.280298 -1.181027 1.991736 13 1 0 -1.196790 -0.953577 1.079163 14 6 0 0.128411 0.764785 1.074583 15 1 0 -0.280298 1.181027 1.991736 16 1 0 1.196790 0.953577 1.079163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447403 2.1865345 1.7838862 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 218.7353575861 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= 6.21D-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) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) = -231.691666979 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09905 -1.04818 -0.97730 -0.86484 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63625 -0.59999 Alpha occ. eigenvalues -- -0.59897 -0.55349 -0.52383 -0.49996 -0.47377 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19002 0.19677 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35710 0.36485 0.37663 Alpha virt. eigenvalues -- 0.38332 0.38904 0.44012 0.50065 0.52800 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90498 0.93241 Alpha virt. eigenvalues -- 0.94761 0.94782 1.01699 1.02378 1.05185 Alpha virt. eigenvalues -- 1.08799 1.09193 1.12179 1.12276 1.14998 Alpha virt. eigenvalues -- 1.19759 1.23006 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37259 1.40327 1.40429 1.44117 Alpha virt. eigenvalues -- 1.46234 1.48692 1.62143 1.62818 1.65847 Alpha virt. eigenvalues -- 1.72968 1.76958 1.97845 2.18692 2.25548 Alpha virt. eigenvalues -- 2.49052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187672 0.396369 0.399982 0.548998 -0.040193 0.000695 2 H 0.396369 0.467191 -0.021818 -0.051143 -0.002164 0.000006 3 H 0.399982 -0.021818 0.472001 -0.055069 0.002327 0.000027 4 C 0.548998 -0.051143 -0.055069 5.266730 0.398150 0.001762 5 H -0.040193 -0.002164 0.002327 0.398150 0.460987 0.000186 6 C 0.000695 0.000006 0.000027 0.001762 0.000186 5.266730 7 H 0.000060 0.000001 0.000028 0.000186 0.000019 0.398150 8 C -0.000064 0.000004 0.000000 0.000695 0.000060 0.548998 9 H 0.000000 0.000000 0.000000 0.000027 0.000028 -0.055069 10 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.051143 11 C 0.000849 -0.000071 0.000001 -0.090301 -0.000406 0.267099 12 H -0.000049 0.000001 0.000000 0.003922 -0.000024 -0.048788 13 H 0.000080 0.000001 0.000004 -0.001258 0.001945 -0.050527 14 C -0.078366 0.002631 -0.001966 0.267099 -0.041250 -0.090301 15 H 0.000531 -0.000064 0.000080 -0.048788 -0.000153 0.003922 16 H 0.001955 0.000056 0.002358 -0.050527 0.002266 -0.001258 7 8 9 10 11 12 1 C 0.000060 -0.000064 0.000000 0.000004 0.000849 -0.000049 2 H 0.000001 0.000004 0.000000 0.000000 -0.000071 0.000001 3 H 0.000028 0.000000 0.000000 0.000000 0.000001 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 -0.090301 0.003922 5 H 0.000019 0.000060 0.000028 0.000001 -0.000406 -0.000024 6 C 0.398150 0.548998 -0.055069 -0.051143 0.267099 -0.048788 7 H 0.460987 -0.040193 0.002327 -0.002164 -0.041250 -0.000153 8 C -0.040193 5.187672 0.399982 0.396369 -0.078366 0.000531 9 H 0.002327 0.399982 0.472001 -0.021818 -0.001966 0.000080 10 H -0.002164 0.396369 -0.021818 0.467191 0.002631 -0.000064 11 C -0.041250 -0.078366 -0.001966 0.002631 5.458566 0.387691 12 H -0.000153 0.000531 0.000080 -0.000064 0.387691 0.503803 13 H 0.002266 0.001955 0.002358 0.000056 0.391219 -0.023227 14 C -0.000406 0.000849 0.000001 -0.000071 0.248450 -0.045022 15 H -0.000024 -0.000049 0.000000 0.000001 -0.045022 -0.001407 16 H 0.001945 0.000080 0.000004 0.000001 -0.041180 -0.001293 13 14 15 16 1 C 0.000080 -0.078366 0.000531 0.001955 2 H 0.000001 0.002631 -0.000064 0.000056 3 H 0.000004 -0.001966 0.000080 0.002358 4 C -0.001258 0.267099 -0.048788 -0.050527 5 H 0.001945 -0.041250 -0.000153 0.002266 6 C -0.050527 -0.090301 0.003922 -0.001258 7 H 0.002266 -0.000406 -0.000024 0.001945 8 C 0.001955 0.000849 -0.000049 0.000080 9 H 0.002358 0.000001 0.000000 0.000004 10 H 0.000056 -0.000071 0.000001 0.000001 11 C 0.391219 0.248450 -0.045022 -0.041180 12 H -0.023227 -0.045022 -0.001407 -0.001293 13 H 0.500995 -0.041180 -0.001293 0.002906 14 C -0.041180 5.458566 0.387691 0.391219 15 H -0.001293 0.387691 0.503803 -0.023227 16 H 0.002906 0.391219 -0.023227 0.500995 Mulliken charges: 1 1 C -0.418525 2 H 0.209000 3 H 0.202044 4 C -0.190489 5 H 0.218220 6 C -0.190489 7 H 0.218220 8 C -0.418525 9 H 0.202044 10 H 0.209000 11 C -0.457947 12 H 0.223998 13 H 0.213698 14 C -0.457947 15 H 0.223998 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007481 4 C 0.027731 6 C 0.027731 8 C -0.007481 11 C -0.020251 14 C -0.020251 Electronic spatial extent (au): = 735.8297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3807 Tot= 0.3807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4078 YY= -41.6926 ZZ= -38.3916 XY= 0.7735 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4229 YY= -2.8620 ZZ= 0.4390 XY= 0.7735 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2436 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8909 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1950 XYZ= 0.5219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7678 YYYY= -710.6043 ZZZZ= -250.2887 XXXY= 11.0145 XXXZ= 0.0000 YYYX= 18.4544 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3913 XXZZ= -59.5122 YYZZ= -136.8279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6559 N-N= 2.187353575861D+02 E-N=-9.757215409703D+02 KE= 2.312788742207D+02 Symmetry A KE= 1.166984159339D+02 Symmetry B KE= 1.145804582868D+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 0.000020553 -0.000011679 0.000005609 2 1 -0.000001316 0.000010801 -0.000007479 3 1 -0.000000959 0.000003130 -0.000002405 4 6 -0.000037425 -0.000030526 0.000038583 5 1 -0.000002796 0.000002064 -0.000003147 6 6 0.000037425 0.000030526 0.000038583 7 1 0.000002796 -0.000002064 -0.000003147 8 6 -0.000020553 0.000011679 0.000005609 9 1 0.000000959 -0.000003130 -0.000002405 10 1 0.000001316 -0.000010801 -0.000007479 11 6 -0.000056278 -0.000089581 -0.000016411 12 1 -0.000008922 0.000017895 -0.000012239 13 1 -0.000002335 -0.000007320 -0.000002510 14 6 0.000056278 0.000089581 -0.000016411 15 1 0.000008922 -0.000017895 -0.000012239 16 1 0.000002335 0.000007320 -0.000002510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089581 RMS 0.000026379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060634 RMS 0.000015035 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 0.00656 0.00656 0.01724 0.01724 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09223 0.09223 Eigenvalues --- 0.12758 0.12758 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27568 0.31518 0.31518 Eigenvalues --- 0.35167 0.35167 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63024 0.63024 RFO step: Lambda=-9.99331053D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014546 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.19D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48625 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R4 2.03490 0.00000 0.00000 -0.00001 -0.00001 2.03489 R5 2.85035 -0.00002 0.00000 -0.00007 -0.00007 2.85029 R6 2.03490 0.00000 0.00000 -0.00001 -0.00001 2.03489 R7 2.48625 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R8 2.85035 -0.00002 0.00000 -0.00007 -0.00007 2.85029 R9 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R10 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R11 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R12 2.05024 0.00000 0.00000 -0.00001 -0.00001 2.05023 R13 2.93093 -0.00006 0.00000 -0.00022 -0.00022 2.93071 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R15 2.05024 0.00000 0.00000 -0.00001 -0.00001 2.05023 A1 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12650 0.00000 0.00000 -0.00001 -0.00001 2.12649 A3 2.12688 0.00000 0.00000 0.00000 0.00000 2.12689 A4 2.08936 -0.00002 0.00000 -0.00007 -0.00007 2.08929 A5 2.18108 0.00003 0.00000 0.00013 0.00013 2.18121 A6 2.01274 -0.00001 0.00000 -0.00006 -0.00006 2.01269 A7 2.08936 -0.00002 0.00000 -0.00007 -0.00007 2.08929 A8 2.01274 -0.00001 0.00000 -0.00006 -0.00006 2.01269 A9 2.18108 0.00003 0.00000 0.00013 0.00013 2.18121 A10 2.12688 0.00000 0.00000 0.00000 0.00000 2.12689 A11 2.12650 0.00000 0.00000 -0.00001 -0.00001 2.12649 A12 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A13 1.90772 -0.00003 0.00000 -0.00022 -0.00022 1.90750 A14 1.91958 -0.00001 0.00000 -0.00002 -0.00002 1.91956 A15 1.95532 0.00004 0.00000 0.00020 0.00020 1.95552 A16 1.87557 0.00001 0.00000 0.00002 0.00002 1.87559 A17 1.89167 0.00001 0.00000 0.00011 0.00011 1.89178 A18 1.91205 -0.00002 0.00000 -0.00010 -0.00010 1.91195 A19 1.95532 0.00004 0.00000 0.00020 0.00020 1.95552 A20 1.90772 -0.00003 0.00000 -0.00022 -0.00022 1.90750 A21 1.91958 -0.00001 0.00000 -0.00002 -0.00002 1.91956 A22 1.89167 0.00001 0.00000 0.00011 0.00011 1.89178 A23 1.91205 -0.00002 0.00000 -0.00010 -0.00010 1.91195 A24 1.87557 0.00001 0.00000 0.00002 0.00002 1.87559 D1 0.00206 -0.00001 0.00000 -0.00016 -0.00016 0.00189 D2 -3.13857 -0.00001 0.00000 -0.00054 -0.00054 -3.13912 D3 -3.13678 0.00001 0.00000 0.00030 0.00030 -3.13648 D4 0.00578 0.00000 0.00000 -0.00008 -0.00008 0.00570 D5 -2.16338 0.00001 0.00000 0.00027 0.00027 -2.16311 D6 2.02280 -0.00001 0.00000 0.00015 0.00015 2.02296 D7 -0.03242 0.00001 0.00000 0.00027 0.00027 -0.03215 D8 0.97914 0.00000 0.00000 -0.00009 -0.00009 0.97904 D9 -1.11786 -0.00001 0.00000 -0.00021 -0.00021 -1.11807 D10 3.11010 0.00000 0.00000 -0.00010 -0.00010 3.11000 D11 -3.13678 0.00001 0.00000 0.00030 0.00030 -3.13648 D12 0.00206 -0.00001 0.00000 -0.00016 -0.00016 0.00189 D13 0.00578 0.00000 0.00000 -0.00008 -0.00008 0.00570 D14 -3.13857 -0.00001 0.00000 -0.00054 -0.00054 -3.13912 D15 -1.11786 -0.00001 0.00000 -0.00021 -0.00021 -1.11807 D16 3.11010 0.00000 0.00000 -0.00010 -0.00010 3.11000 D17 0.97914 0.00000 0.00000 -0.00009 -0.00009 0.97904 D18 2.02280 -0.00001 0.00000 0.00015 0.00015 2.02296 D19 -0.03242 0.00001 0.00000 0.00027 0.00027 -0.03215 D20 -2.16338 0.00001 0.00000 0.00027 0.00027 -2.16311 D21 1.11996 0.00001 0.00000 -0.00005 -0.00005 1.11991 D22 -3.05689 0.00000 0.00000 -0.00013 -0.00013 -3.05702 D23 -1.01529 0.00000 0.00000 -0.00009 -0.00009 -1.01538 D24 -3.05689 0.00000 0.00000 -0.00013 -0.00013 -3.05702 D25 -0.95056 -0.00001 0.00000 -0.00020 -0.00020 -0.95076 D26 1.09104 0.00000 0.00000 -0.00016 -0.00016 1.09087 D27 -1.01529 0.00000 0.00000 -0.00009 -0.00009 -1.01538 D28 1.09104 0.00000 0.00000 -0.00016 -0.00016 1.09087 D29 3.13263 0.00000 0.00000 -0.00012 -0.00012 3.13251 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.996582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,14) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0768 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3157 -DE/DX = 0.0 ! ! R8 R(6,11) 1.5083 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0746 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(11,12) 1.087 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R13 R(11,14) 1.551 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2991 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8394 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8614 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7115 -DE/DX = 0.0 ! ! A5 A(1,4,14) 124.9668 -DE/DX = 0.0 ! ! A6 A(5,4,14) 115.3217 -DE/DX = 0.0 ! ! A7 A(7,6,8) 119.7115 -DE/DX = 0.0 ! ! A8 A(7,6,11) 115.3217 -DE/DX = 0.0 ! ! A9 A(8,6,11) 124.9668 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.8614 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8394 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.2991 -DE/DX = 0.0 ! ! A13 A(6,11,12) 109.3041 -DE/DX = 0.0 ! ! A14 A(6,11,13) 109.9841 -DE/DX = 0.0 ! ! A15 A(6,11,14) 112.0319 -DE/DX = 0.0 ! ! A16 A(12,11,13) 107.4621 -DE/DX = 0.0 ! ! A17 A(12,11,14) 108.3846 -DE/DX = 0.0 ! ! A18 A(13,11,14) 109.5523 -DE/DX = 0.0 ! ! A19 A(4,14,11) 112.0319 -DE/DX = 0.0 ! ! A20 A(4,14,15) 109.3041 -DE/DX = 0.0 ! ! A21 A(4,14,16) 109.9841 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.3846 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.5523 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4621 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1179 -DE/DX = 0.0 ! ! D2 D(2,1,4,14) -179.8269 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.7242 -DE/DX = 0.0 ! ! D4 D(3,1,4,14) 0.331 -DE/DX = 0.0 ! ! D5 D(1,4,14,11) -123.9525 -DE/DX = 0.0 ! ! D6 D(1,4,14,15) 115.8982 -DE/DX = 0.0 ! ! D7 D(1,4,14,16) -1.8575 -DE/DX = 0.0 ! ! D8 D(5,4,14,11) 56.1005 -DE/DX = 0.0 ! ! D9 D(5,4,14,15) -64.0488 -DE/DX = 0.0 ! ! D10 D(5,4,14,16) 178.1955 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.7242 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1179 -DE/DX = 0.0 ! ! D13 D(11,6,8,9) 0.331 -DE/DX = 0.0 ! ! D14 D(11,6,8,10) -179.8269 -DE/DX = 0.0 ! ! D15 D(7,6,11,12) -64.0488 -DE/DX = 0.0 ! ! D16 D(7,6,11,13) 178.1955 -DE/DX = 0.0 ! ! D17 D(7,6,11,14) 56.1005 -DE/DX = 0.0 ! ! D18 D(8,6,11,12) 115.8982 -DE/DX = 0.0 ! ! D19 D(8,6,11,13) -1.8575 -DE/DX = 0.0 ! ! D20 D(8,6,11,14) -123.9525 -DE/DX = 0.0 ! ! D21 D(6,11,14,4) 64.1692 -DE/DX = 0.0 ! ! D22 D(6,11,14,15) -175.1469 -DE/DX = 0.0 ! ! D23 D(6,11,14,16) -58.1721 -DE/DX = 0.0 ! ! D24 D(12,11,14,4) -175.1469 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) -54.4631 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 62.5118 -DE/DX = 0.0 ! ! D27 D(13,11,14,4) -58.1721 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) 62.5118 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 179.4866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191409 -2.186724 -0.985883 2 1 0 0.301369 -2.665166 -1.810628 3 1 0 -1.253842 -2.332273 -0.916664 4 6 0 0.468516 -1.459850 -0.110025 5 1 0 1.532698 -1.333315 -0.215149 6 6 0 -0.468516 1.459850 -0.110025 7 1 0 -1.532698 1.333315 -0.215149 8 6 0 0.191409 2.186724 -0.985883 9 1 0 1.253842 2.332273 -0.916664 10 1 0 -0.301369 2.665166 -1.810628 11 6 0 0.150363 0.760774 1.074617 12 1 0 -0.246200 1.188603 1.991770 13 1 0 1.223732 0.918747 1.079197 14 6 0 -0.150363 -0.760774 1.074617 15 1 0 0.246200 -1.188603 1.991770 16 1 0 -1.223732 -0.918747 1.079197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074588 1.824464 0.000000 4 C 1.315665 2.091118 2.092440 0.000000 5 H 2.072410 2.415689 3.042178 1.076822 0.000000 6 C 3.760508 4.527751 3.955705 3.066379 3.437685 7 H 3.844966 4.679445 3.742515 3.437685 4.062951 8 C 4.390170 4.922716 4.744984 3.760508 3.844966 9 H 4.744984 5.165343 5.295891 3.955705 3.742515 10 H 4.922716 5.364302 5.165343 4.527751 4.679445 11 C 3.612508 4.481574 3.937503 2.536882 2.821268 12 H 4.501361 5.441470 4.676633 3.455816 3.794080 13 H 3.988876 4.695346 4.548732 2.764475 2.615832 14 C 2.506128 3.486461 2.766311 1.508342 2.196359 15 H 3.170830 4.079401 3.466568 2.130855 2.558615 16 H 2.634011 3.704997 2.445899 2.137930 3.073289 6 7 8 9 10 6 C 0.000000 7 H 1.076822 0.000000 8 C 1.315665 2.072410 0.000000 9 H 2.092440 3.042178 1.074588 0.000000 10 H 2.091118 2.415689 1.073285 1.824464 0.000000 11 C 1.508342 2.196359 2.506128 2.766311 3.486461 12 H 2.130855 2.558615 3.170830 3.466568 4.079401 13 H 2.137930 3.073289 2.634011 2.445899 3.704997 14 C 2.536882 2.821268 3.612508 3.937503 4.481574 15 H 3.455816 3.794080 4.501361 4.676633 5.441470 16 H 2.764475 2.615832 3.988876 4.548732 4.695346 11 12 13 14 15 11 C 0.000000 12 H 1.086954 0.000000 13 H 1.084941 1.751089 0.000000 14 C 1.550982 2.156484 2.170011 0.000000 15 H 2.156484 2.427667 2.495853 1.086954 0.000000 16 H 2.170011 2.495853 3.060468 1.084941 1.751089 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 0.128411 2.191326 -0.985917 2 1 0 -0.377929 2.655391 -1.810662 3 1 0 1.186216 2.367384 -0.916698 4 6 0 -0.510326 1.445765 -0.110059 5 1 0 -1.570427 1.288663 -0.215183 6 6 0 0.510326 -1.445765 -0.110059 7 1 0 1.570427 -1.288663 -0.215183 8 6 0 -0.128411 -2.191326 -0.985917 9 1 0 -1.186216 -2.367384 -0.916698 10 1 0 0.377929 -2.655391 -1.810662 11 6 0 -0.128411 -0.764785 1.074583 12 1 0 0.280298 -1.181027 1.991736 13 1 0 -1.196790 -0.953577 1.079163 14 6 0 0.128411 0.764785 1.074583 15 1 0 -0.280298 1.181027 1.991736 16 1 0 1.196790 0.953577 1.079163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447403 2.1865345 1.7838862 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|KL1111|17-Mar-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche 2 ||0,1|C,-0.19140874,-2.18672398,-0.98588315|H,0.30136934,-2.66516596,- 1.81062812|H,-1.25384174,-2.33227303,-0.91666424|C,0.46851616,-1.45984 996,-0.1100251|H,1.53269816,-1.33331491,-0.21514901|C,-0.46851616,1.45 984996,-0.1100251|H,-1.53269816,1.33331491,-0.21514901|C,0.19140874,2. 18672398,-0.98588315|H,1.25384174,2.33227303,-0.91666424|H,-0.30136934 ,2.66516596,-1.81062812|C,0.15036297,0.76077402,1.07461688|H,-0.246200 12,1.188603,1.99176985|H,1.22373196,0.91874707,1.07919697|C,-0.1503629 7,-0.76077402,1.07461688|H,0.24620012,-1.188603,1.99176985|H,-1.223731 96,-0.91874707,1.07919697||Version=EM64W-G09RevD.01|State=1-A|HF=-231. 691667|RMSD=4.532e-009|RMSF=2.638e-005|Dipole=0.,0.,0.1497954|Quadrupo le=1.8312148,-2.1576299,0.326415,0.4611499,0.,0.|PG=C02 [X(C6H10)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 17 18:36:43 2015.