Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 544. 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 20-Jan-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti3 optimisa tion\anti3 optimisation.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; ------------------ anti3 optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.61146 -0.47119 0. H -2.19994 -1.46161 0. H -3.68299 -0.40768 0. C -1.86527 0.61341 0. H -2.34918 1.57533 0. C -0.35273 0.68153 0. H -0.03679 1.24815 -0.87194 H -0.03679 1.24815 0.87194 C 0.35273 -0.68153 0. H 0.03679 -1.24815 0.87194 H 0.03679 -1.24815 -0.87194 C 1.86527 -0.61341 0. H 2.34918 -1.57533 0. C 2.61146 0.47119 0. H 2.19994 1.46161 0. H 3.68299 0.40768 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5141 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,9) 1.5348 estimate D2E/DX2 ! ! R9 R(9,10) 1.0868 estimate D2E/DX2 ! ! R10 R(9,11) 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.5141 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0725 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9549 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.9096 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1355 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.7669 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1061 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.127 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.2922 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.2922 estimate D2E/DX2 ! ! A9 A(4,6,9) 114.7854 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.6988 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.2329 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.2329 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.2329 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.2329 estimate D2E/DX2 ! ! A15 A(6,9,12) 114.7854 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6988 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.2922 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.2922 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.127 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1061 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.7669 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.9096 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1355 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.9549 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.3292 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -122.3292 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.6708 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 57.6708 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.1807 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.1807 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -63.6385 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.1807 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 63.6385 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.1807 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 57.6708 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -122.3292 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -57.6708 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.3292 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -2.611464 -0.471194 0.000000 2 1 0 -2.199945 -1.461615 0.000000 3 1 0 -3.682991 -0.407682 0.000000 4 6 0 -1.865269 0.613411 0.000000 5 1 0 -2.349182 1.575334 0.000000 6 6 0 -0.352727 0.681527 0.000000 7 1 0 -0.036788 1.248153 -0.871939 8 1 0 -0.036788 1.248153 0.871939 9 6 0 0.352727 -0.681527 0.000000 10 1 0 0.036788 -1.248153 0.871939 11 1 0 0.036788 -1.248153 -0.871939 12 6 0 1.865269 -0.613411 0.000000 13 1 0 2.349182 -1.575334 0.000000 14 6 0 2.611464 0.471194 0.000000 15 1 0 2.199945 1.461615 0.000000 16 1 0 3.682991 0.407682 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072512 0.000000 3 H 1.073408 1.819396 0.000000 4 C 1.316501 2.101842 2.084885 0.000000 5 H 2.063266 3.040614 2.389854 1.076786 0.000000 6 C 2.535875 2.829359 3.503861 1.514075 2.187402 7 H 3.216424 3.575243 4.098398 2.122855 2.492888 8 H 3.216424 3.575243 4.098398 2.122855 2.492888 9 C 2.971644 2.669207 4.044998 2.568340 3.520474 10 H 2.894337 2.410149 3.911960 2.800628 3.798054 11 H 2.894337 2.410149 3.911960 2.800628 3.798054 12 C 4.478991 4.152759 5.552073 3.927086 4.748916 13 H 5.082041 4.550548 6.144146 4.748916 5.656973 14 C 5.307266 5.185114 6.355517 4.478991 5.082041 15 H 5.185114 5.282452 6.172780 4.152759 4.550548 16 H 6.355517 6.172780 7.410973 5.552073 6.144146 6 7 8 9 10 6 C 0.000000 7 H 1.086812 0.000000 8 H 1.086812 1.743878 0.000000 9 C 1.534790 2.153060 2.153060 0.000000 10 H 2.153060 3.045992 2.497390 1.086812 0.000000 11 H 2.153060 2.497390 3.045992 1.086812 1.743878 12 C 2.568340 2.800628 2.800628 1.514075 2.122855 13 H 3.520474 3.798054 3.798054 2.187402 2.492888 14 C 2.971644 2.894337 2.894337 2.535875 3.216424 15 H 2.669207 2.410149 2.410149 2.829359 3.575243 16 H 4.044998 3.911960 3.911960 3.503861 4.098398 11 12 13 14 15 11 H 0.000000 12 C 2.122855 0.000000 13 H 2.492888 1.076786 0.000000 14 C 3.216424 1.316501 2.063266 0.000000 15 H 3.575243 2.101842 3.040614 1.072512 0.000000 16 H 4.098398 2.084885 2.389854 1.073408 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353230 2.630019 0.000000 2 1 0 1.361162 2.263473 0.000000 3 1 0 0.241576 3.697603 0.000000 4 6 0 -0.696706 1.835784 0.000000 5 1 0 -1.679426 2.275931 0.000000 6 6 0 -0.696706 0.321709 0.000000 7 1 0 -1.248544 -0.019402 0.871939 8 1 0 -1.248544 -0.019402 -0.871939 9 6 0 0.696706 -0.321709 0.000000 10 1 0 1.248544 0.019402 -0.871939 11 1 0 1.248544 0.019402 0.871939 12 6 0 0.696706 -1.835784 0.000000 13 1 0 1.679426 -2.275931 0.000000 14 6 0 -0.353230 -2.630019 0.000000 15 1 0 -1.361162 -2.263473 0.000000 16 1 0 -0.241576 -3.697603 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614241 1.6764110 1.4872091 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of BG symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1850246631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 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= 7.05D-03 NBF= 29 8 8 29 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 29 8 8 29 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 (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4964902. 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) = -231.689070630 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16874 -11.16850 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88850 Alpha occ. eigenvalues -- -0.76701 -0.72460 -0.66168 -0.62847 -0.62777 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51287 -0.49860 -0.48692 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19331 0.19657 0.27678 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33539 0.34752 0.36335 0.38516 Alpha virt. eigenvalues -- 0.38787 0.40716 0.40767 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63455 0.89157 0.89316 0.92660 Alpha virt. eigenvalues -- 0.95012 0.98937 0.99537 1.06354 1.08494 Alpha virt. eigenvalues -- 1.08904 1.09258 1.11362 1.12393 1.12932 Alpha virt. eigenvalues -- 1.19932 1.26694 1.27499 1.32668 1.34245 Alpha virt. eigenvalues -- 1.35918 1.39649 1.39911 1.43156 1.46135 Alpha virt. eigenvalues -- 1.48536 1.51028 1.51822 1.63341 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75682 2.00389 2.02909 2.21542 Alpha virt. eigenvalues -- 2.71101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208962 0.399104 0.397388 0.547278 -0.044730 -0.070125 2 H 0.399104 0.465825 -0.022284 -0.051201 0.002247 -0.002793 3 H 0.397388 -0.022284 0.465053 -0.051215 -0.002738 0.002532 4 C 0.547278 -0.051201 -0.051215 5.232723 0.404363 0.277183 5 H -0.044730 0.002247 -0.002738 0.404363 0.462458 -0.042503 6 C -0.070125 -0.002793 0.002532 0.277183 -0.042503 5.433136 7 H 0.000964 0.000052 -0.000051 -0.048091 -0.000715 0.384251 8 H 0.000964 0.000052 -0.000051 -0.048091 -0.000715 0.384251 9 C -0.005780 0.000771 0.000057 -0.068935 0.002377 0.253742 10 H 0.000898 0.000414 -0.000017 -0.000252 -0.000004 -0.044009 11 H 0.000898 0.000414 -0.000017 -0.000252 -0.000004 -0.044009 12 C 0.000025 0.000024 0.000000 0.003224 -0.000038 -0.068935 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002377 14 C -0.000006 -0.000001 0.000000 0.000025 0.000003 -0.005780 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000771 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000964 0.000964 -0.005780 0.000898 0.000898 0.000025 2 H 0.000052 0.000052 0.000771 0.000414 0.000414 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048091 -0.048091 -0.068935 -0.000252 -0.000252 0.003224 5 H -0.000715 -0.000715 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384251 0.384251 0.253742 -0.044009 -0.044009 -0.068935 7 H 0.508631 -0.029507 -0.044009 0.003389 -0.002965 -0.000252 8 H -0.029507 0.508631 -0.044009 -0.002965 0.003389 -0.000252 9 C -0.044009 -0.044009 5.433136 0.384251 0.384251 0.277183 10 H 0.003389 -0.002965 0.384251 0.508631 -0.029507 -0.048091 11 H -0.002965 0.003389 0.384251 -0.029507 0.508631 -0.048091 12 C -0.000252 -0.000252 0.277183 -0.048091 -0.048091 5.232723 13 H -0.000004 -0.000004 -0.042503 -0.000715 -0.000715 0.404363 14 C 0.000898 0.000898 -0.070125 0.000964 0.000964 0.547278 15 H 0.000414 0.000414 -0.002793 0.000052 0.000052 -0.051201 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051215 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000025 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002377 -0.005780 0.000771 0.000057 7 H -0.000004 0.000898 0.000414 -0.000017 8 H -0.000004 0.000898 0.000414 -0.000017 9 C -0.042503 -0.070125 -0.002793 0.002532 10 H -0.000715 0.000964 0.000052 -0.000051 11 H -0.000715 0.000964 0.000052 -0.000051 12 C 0.404363 0.547278 -0.051201 -0.051215 13 H 0.462458 -0.044730 0.002247 -0.002738 14 C -0.044730 5.208962 0.399104 0.397388 15 H 0.002247 0.399104 0.465825 -0.022284 16 H -0.002738 0.397388 -0.022284 0.465053 Mulliken charges: 1 1 C -0.435841 2 H 0.207370 3 H 0.211342 4 C -0.196745 5 H 0.219996 6 C -0.460147 7 H 0.227012 8 H 0.227012 9 C -0.460147 10 H 0.227012 11 H 0.227012 12 C -0.196745 13 H 0.219996 14 C -0.435841 15 H 0.207370 16 H 0.211342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017128 4 C 0.023251 6 C -0.006123 9 C -0.006123 12 C 0.023251 14 C -0.017128 Electronic spatial extent (au): = 817.1116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9097 YY= -38.3426 ZZ= -42.4100 XY= -0.2810 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9777 YY= 0.5448 ZZ= -3.5226 XY= -0.2810 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1792 YYYY= -837.0274 ZZZZ= -56.7031 XXXY= 12.0981 XXXZ= 0.0000 YYYX= 15.1106 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.5963 XXZZ= -37.9933 YYZZ= -184.3340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4584 N-N= 2.171850246631D+02 E-N=-9.725159529600D+02 KE= 2.312752041710D+02 Symmetry AG KE= 1.131453852292D+02 Symmetry BG KE= 4.001719575365D+00 Symmetry AU KE= 3.814643017908D+00 Symmetry BU KE= 1.103134563486D+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 -0.000006450 0.000006808 0.000000000 2 1 0.000003137 0.000002476 0.000000000 3 1 0.000000616 -0.000000511 0.000000000 4 6 -0.000010434 -0.000013347 0.000000000 5 1 0.000001943 -0.000000445 0.000000000 6 6 0.000034654 0.000023917 0.000000000 7 1 -0.000008953 0.000000397 0.000062677 8 1 -0.000008953 0.000000397 -0.000062677 9 6 -0.000034654 -0.000023917 0.000000000 10 1 0.000008953 -0.000000397 -0.000062677 11 1 0.000008953 -0.000000397 0.000062677 12 6 0.000010434 0.000013347 0.000000000 13 1 -0.000001943 0.000000445 0.000000000 14 6 0.000006450 -0.000006808 0.000000000 15 1 -0.000003137 -0.000002476 0.000000000 16 1 -0.000000616 0.000000511 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062677 RMS 0.000020601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000052681 RMS 0.000015324 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 --- 0.00306 0.00580 0.00580 0.01676 0.01676 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03842 Eigenvalues --- 0.03842 0.05320 0.05320 0.09705 0.09705 Eigenvalues --- 0.13055 0.13055 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21990 0.21990 Eigenvalues --- 0.22000 0.22000 0.28985 0.30944 0.30944 Eigenvalues --- 0.35184 0.35184 0.35184 0.35184 0.36385 Eigenvalues --- 0.36385 0.36803 0.36803 0.36914 0.36914 Eigenvalues --- 0.62811 0.62811 RFO step: Lambda=-8.72327982D-08 EMin= 3.05737242D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010809 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.25D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 R2 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R3 2.48783 -0.00001 0.00000 -0.00001 -0.00001 2.48782 R4 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R5 2.86119 0.00001 0.00000 0.00004 0.00004 2.86122 R6 2.05378 -0.00005 0.00000 -0.00015 -0.00015 2.05363 R7 2.05378 -0.00005 0.00000 -0.00015 -0.00015 2.05363 R8 2.90033 0.00001 0.00000 0.00005 0.00005 2.90039 R9 2.05378 -0.00005 0.00000 -0.00015 -0.00015 2.05363 R10 2.05378 -0.00005 0.00000 -0.00015 -0.00015 2.05363 R11 2.86119 0.00001 0.00000 0.00004 0.00004 2.86122 R12 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R13 2.48783 -0.00001 0.00000 -0.00001 -0.00001 2.48782 R14 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 R15 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.02380 0.00000 0.00000 0.00001 0.00001 2.02381 A2 2.14518 -0.00001 0.00000 -0.00003 -0.00003 2.14514 A3 2.11421 0.00000 0.00000 0.00002 0.00002 2.11423 A4 2.07287 0.00000 0.00000 -0.00001 -0.00001 2.07287 A5 2.21842 0.00001 0.00000 0.00003 0.00003 2.21845 A6 1.99189 -0.00001 0.00000 -0.00003 -0.00003 1.99187 A7 1.89006 0.00000 0.00000 0.00002 0.00002 1.89008 A8 1.89006 0.00000 0.00000 0.00002 0.00002 1.89008 A9 2.00338 -0.00001 0.00000 0.00001 0.00001 2.00339 A10 1.86225 -0.00002 0.00000 -0.00035 -0.00035 1.86190 A11 1.90647 0.00002 0.00000 0.00013 0.00013 1.90661 A12 1.90647 0.00002 0.00000 0.00013 0.00013 1.90661 A13 1.90647 0.00002 0.00000 0.00013 0.00013 1.90661 A14 1.90647 0.00002 0.00000 0.00013 0.00013 1.90661 A15 2.00338 -0.00001 0.00000 0.00001 0.00001 2.00339 A16 1.86225 -0.00002 0.00000 -0.00035 -0.00035 1.86190 A17 1.89006 0.00000 0.00000 0.00002 0.00002 1.89008 A18 1.89006 0.00000 0.00000 0.00002 0.00002 1.89008 A19 1.99189 -0.00001 0.00000 -0.00003 -0.00003 1.99187 A20 2.21842 0.00001 0.00000 0.00003 0.00003 2.21845 A21 2.07287 0.00000 0.00000 -0.00001 -0.00001 2.07287 A22 2.14518 -0.00001 0.00000 -0.00003 -0.00003 2.14514 A23 2.11421 0.00000 0.00000 0.00002 0.00002 2.11423 A24 2.02380 0.00000 0.00000 0.00001 0.00001 2.02381 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13505 0.00001 0.00000 0.00019 0.00019 2.13524 D6 -2.13505 -0.00001 0.00000 -0.00019 -0.00019 -2.13524 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.00655 0.00001 0.00000 0.00019 0.00019 -1.00635 D9 1.00655 -0.00001 0.00000 -0.00019 -0.00019 1.00635 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01545 0.00001 0.00000 0.00013 0.00013 -1.01531 D12 1.01545 -0.00001 0.00000 -0.00013 -0.00013 1.01531 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11070 -0.00001 0.00000 -0.00027 -0.00027 -1.11097 D16 1.01545 -0.00001 0.00000 -0.00013 -0.00013 1.01531 D17 1.11070 0.00001 0.00000 0.00027 0.00027 1.11097 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01545 0.00001 0.00000 0.00013 0.00013 -1.01531 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.00655 -0.00001 0.00000 -0.00019 -0.00019 1.00635 D23 -2.13505 -0.00001 0.00000 -0.00019 -0.00019 -2.13524 D24 -1.00655 0.00001 0.00000 0.00019 0.00019 -1.00635 D25 2.13505 0.00001 0.00000 0.00019 0.00019 2.13524 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.361668D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0868 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0868 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.0868 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9549 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9096 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1355 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7669 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1061 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.127 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2922 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2922 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7854 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6988 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2329 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2329 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2329 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2329 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7854 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6988 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2922 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2922 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.127 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1061 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7669 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9096 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1355 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9549 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.3292 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.3292 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.6708 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.6708 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 180.0 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1807 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1807 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.6385 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1807 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.6385 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1807 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 180.0 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.6708 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.3292 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6708 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.3292 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 180.0 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611464 -0.471194 0.000000 2 1 0 -2.199945 -1.461615 0.000000 3 1 0 -3.682991 -0.407682 0.000000 4 6 0 -1.865269 0.613411 0.000000 5 1 0 -2.349182 1.575334 0.000000 6 6 0 -0.352727 0.681527 0.000000 7 1 0 -0.036788 1.248153 -0.871939 8 1 0 -0.036788 1.248153 0.871939 9 6 0 0.352727 -0.681527 0.000000 10 1 0 0.036788 -1.248153 0.871939 11 1 0 0.036788 -1.248153 -0.871939 12 6 0 1.865269 -0.613411 0.000000 13 1 0 2.349182 -1.575334 0.000000 14 6 0 2.611464 0.471194 0.000000 15 1 0 2.199945 1.461615 0.000000 16 1 0 3.682991 0.407682 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072512 0.000000 3 H 1.073408 1.819396 0.000000 4 C 1.316501 2.101842 2.084885 0.000000 5 H 2.063266 3.040614 2.389854 1.076786 0.000000 6 C 2.535875 2.829359 3.503861 1.514075 2.187402 7 H 3.216424 3.575243 4.098398 2.122855 2.492888 8 H 3.216424 3.575243 4.098398 2.122855 2.492888 9 C 2.971644 2.669207 4.044998 2.568340 3.520474 10 H 2.894337 2.410149 3.911960 2.800628 3.798054 11 H 2.894337 2.410149 3.911960 2.800628 3.798054 12 C 4.478991 4.152759 5.552073 3.927086 4.748916 13 H 5.082041 4.550548 6.144146 4.748916 5.656973 14 C 5.307266 5.185114 6.355517 4.478991 5.082041 15 H 5.185114 5.282452 6.172780 4.152759 4.550548 16 H 6.355517 6.172780 7.410973 5.552073 6.144146 6 7 8 9 10 6 C 0.000000 7 H 1.086812 0.000000 8 H 1.086812 1.743878 0.000000 9 C 1.534790 2.153060 2.153060 0.000000 10 H 2.153060 3.045992 2.497390 1.086812 0.000000 11 H 2.153060 2.497390 3.045992 1.086812 1.743878 12 C 2.568340 2.800628 2.800628 1.514075 2.122855 13 H 3.520474 3.798054 3.798054 2.187402 2.492888 14 C 2.971644 2.894337 2.894337 2.535875 3.216424 15 H 2.669207 2.410149 2.410149 2.829359 3.575243 16 H 4.044998 3.911960 3.911960 3.503861 4.098398 11 12 13 14 15 11 H 0.000000 12 C 2.122855 0.000000 13 H 2.492888 1.076786 0.000000 14 C 3.216424 1.316501 2.063266 0.000000 15 H 3.575243 2.101842 3.040614 1.072512 0.000000 16 H 4.098398 2.084885 2.389854 1.073408 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353230 2.630019 0.000000 2 1 0 1.361162 2.263473 0.000000 3 1 0 0.241576 3.697603 0.000000 4 6 0 -0.696706 1.835784 0.000000 5 1 0 -1.679426 2.275931 0.000000 6 6 0 -0.696706 0.321709 0.000000 7 1 0 -1.248544 -0.019402 0.871939 8 1 0 -1.248544 -0.019402 -0.871939 9 6 0 0.696706 -0.321709 0.000000 10 1 0 1.248544 0.019402 -0.871939 11 1 0 1.248544 0.019402 0.871939 12 6 0 0.696706 -1.835784 0.000000 13 1 0 1.679426 -2.275931 0.000000 14 6 0 -0.353230 -2.630019 0.000000 15 1 0 -1.361162 -2.263473 0.000000 16 1 0 -0.241576 -3.697603 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614241 1.6764110 1.4872091 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|PM3412|20-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||anti3 op timisation||0,1|C,-2.61146423,-0.47119375,0.|H,-2.1999447,-1.46161495, 0.|H,-3.6829912,-0.40768224,0.|C,-1.86526871,0.61341089,0.|H,-2.349182 25,1.57533413,0.|C,-0.35272667,0.68152717,0.|H,-0.03678843,1.24815303, -0.87193899|H,-0.03678843,1.24815303,0.87193899|C,0.35272667,-0.681527 17,0.|H,0.03678843,-1.24815303,0.87193899|H,0.03678843,-1.24815303,-0. 87193899|C,1.86526871,-0.61341089,0.|H,2.34918225,-1.57533413,0.|C,2.6 1146423,0.47119375,0.|H,2.1999447,1.46161495,0.|H,3.6829912,0.40768224 ,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6890706|RMSD=5.032e-0 09|RMSF=2.060e-005|Dipole=0.,0.,0.|Quadrupole=0.4275122,2.1914205,-2.6 189327,-0.2893558,0.,0.|PG=C02H [SGH(C6H6),X(H4)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 14:43:38 2015.