Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3856. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\config1_go2.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 2.61151 -0.47118 0.00012 H 2.19997 -1.4616 0.0002 H 3.68304 -0.40768 0.00015 C 1.86529 0.6134 -0.00004 H 2.34915 1.57535 -0.00007 C 0.35273 0.68151 -0.00011 H 0.03676 1.24833 0.8716 H 0.03686 1.24821 -0.87196 C -0.35274 -0.68152 -0.00006 H -0.03684 -1.24829 -0.87184 H -0.03681 -1.24826 0.87172 C -1.86529 -0.6134 -0.00004 H -2.34915 -1.57535 -0.0002 C -2.61151 0.47119 0.00013 H -2.19996 1.4616 0.0003 H -3.68303 0.40769 0.00009 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) 1.0867 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) 1.0867 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) 115.9558 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.9069 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1374 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.7684 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1078 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.1238 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.2936 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.2921 estimate D2E/DX2 ! ! A9 A(4,6,9) 114.7864 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.6798 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.2407 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.24 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.2401 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.2411 estimate D2E/DX2 ! ! A15 A(6,9,12) 114.7864 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6802 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.2925 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.2923 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.1237 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1074 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.7688 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.907 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1372 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.9558 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9981 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0013 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0042 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.3378 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -122.3422 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -0.0032 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.6591 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 57.6609 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 179.9999 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.1784 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.1694 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9957 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9939 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -63.6583 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.168 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 63.6468 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9946 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.179 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 179.9888 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -0.0098 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 57.6493 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -122.3493 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -57.6706 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.3308 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0023 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9973 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9992 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0012 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 2.611513 -0.471182 0.000122 2 1 0 2.199975 -1.461596 0.000198 3 1 0 3.683039 -0.407676 0.000148 4 6 0 1.865290 0.613395 -0.000036 5 1 0 2.349151 1.575346 -0.000073 6 6 0 0.352734 0.681514 -0.000112 7 1 0 0.036758 1.248333 0.871600 8 1 0 0.036863 1.248207 -0.871957 9 6 0 -0.352739 -0.681517 -0.000064 10 1 0 -0.036838 -1.248290 -0.871844 11 1 0 -0.036812 -1.248258 0.871715 12 6 0 -1.865289 -0.613397 -0.000037 13 1 0 -2.349150 -1.575348 -0.000196 14 6 0 -2.611506 0.471187 0.000129 15 1 0 -2.199963 1.461598 0.000304 16 1 0 -3.683032 0.407685 0.000089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072512 0.000000 3 H 1.073406 1.819403 0.000000 4 C 1.316495 2.101810 2.084898 0.000000 5 H 2.063277 3.040604 2.389903 1.076787 0.000000 6 C 2.535901 2.829350 3.503893 1.514089 2.187377 7 H 3.216453 3.575271 4.098434 2.122834 2.492772 8 H 3.216465 3.575295 4.098428 2.122823 2.492765 9 C 2.971705 2.669246 4.045058 2.568356 3.520461 10 H 2.894475 2.410246 3.912095 2.800717 3.798138 11 H 2.894330 2.410036 3.911969 2.800660 3.798101 12 C 4.479061 4.152808 5.552141 3.927116 4.748905 13 H 5.082063 4.550547 6.144165 4.748905 5.656935 14 C 5.307352 5.185171 6.355604 4.479054 5.082055 15 H 5.185165 5.282472 6.172835 4.152797 4.550535 16 H 6.355604 6.172842 7.411060 5.552134 6.144157 6 7 8 9 10 6 C 0.000000 7 H 1.086741 0.000000 8 H 1.086751 1.743557 0.000000 9 C 1.534779 2.153097 2.153096 0.000000 10 H 2.153098 3.046004 2.497585 1.086751 0.000000 11 H 2.153102 2.497674 3.046007 1.086740 1.743560 12 C 2.568350 2.800638 2.800714 1.514083 2.122821 13 H 3.520455 3.798126 3.798091 2.187371 2.492694 14 C 2.971692 2.894256 2.894504 2.535893 3.216497 15 H 2.669230 2.409887 2.410345 2.829342 3.575367 16 H 4.045045 3.911912 3.912104 3.503885 4.098445 11 12 13 14 15 11 H 0.000000 12 C 2.122811 0.000000 13 H 2.492814 1.076787 0.000000 14 C 3.216396 1.316497 2.063283 0.000000 15 H 3.575178 2.101812 3.040609 1.072512 0.000000 16 H 4.098390 2.084898 2.389909 1.073406 1.819403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611513 0.471182 -0.000122 2 1 0 2.199975 1.461596 -0.000198 3 1 0 3.683039 0.407676 -0.000148 4 6 0 1.865290 -0.613395 0.000036 5 1 0 2.349151 -1.575346 0.000073 6 6 0 0.352734 -0.681514 0.000112 7 1 0 0.036758 -1.248333 -0.871600 8 1 0 0.036863 -1.248207 0.871957 9 6 0 -0.352739 0.681517 0.000064 10 1 0 -0.036838 1.248290 0.871844 11 1 0 -0.036812 1.248258 -0.871715 12 6 0 -1.865289 0.613397 0.000037 13 1 0 -2.349150 1.575348 0.000196 14 6 0 -2.611506 -0.471187 -0.000129 15 1 0 -2.199963 -1.461598 -0.000304 16 1 0 -3.683032 -0.407685 -0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616658 1.6763712 1.4871720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1848947953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070667 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49861 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89315 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08907 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26699 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35922 1.39652 1.39911 1.43164 1.46119 Alpha virt. eigenvalues -- 1.48548 1.51031 1.51820 1.63342 1.65237 Alpha virt. eigenvalues -- 1.73447 1.75683 2.00389 2.02911 2.21541 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208944 0.399106 0.397389 0.547288 -0.044727 -0.070121 2 H 0.399106 0.465838 -0.022283 -0.051209 0.002247 -0.002793 3 H 0.397389 -0.022283 0.465043 -0.051212 -0.002737 0.002532 4 C 0.547288 -0.051209 -0.051212 5.232688 0.404359 0.277197 5 H -0.044727 0.002247 -0.002737 0.404359 0.462467 -0.042507 6 C -0.070121 -0.002793 0.002532 0.277197 -0.042507 5.433079 7 H 0.000963 0.000052 -0.000051 -0.048085 -0.000714 0.384248 8 H 0.000963 0.000052 -0.000051 -0.048087 -0.000715 0.384247 9 C -0.005776 0.000772 0.000057 -0.068931 0.002377 0.253786 10 H 0.000898 0.000414 -0.000017 -0.000252 -0.000004 -0.043992 11 H 0.000898 0.000415 -0.000017 -0.000252 -0.000004 -0.043992 12 C 0.000025 0.000024 0.000000 0.003223 -0.000038 -0.068932 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002377 14 C -0.000006 -0.000001 0.000000 0.000026 0.000003 -0.005776 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000772 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000963 0.000963 -0.005776 0.000898 0.000898 0.000025 2 H 0.000052 0.000052 0.000772 0.000414 0.000415 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048085 -0.048087 -0.068931 -0.000252 -0.000252 0.003223 5 H -0.000714 -0.000715 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384248 0.384247 0.253786 -0.043992 -0.043992 -0.068932 7 H 0.508628 -0.029543 -0.043993 0.003388 -0.002966 -0.000252 8 H -0.029543 0.508630 -0.043993 -0.002967 0.003388 -0.000251 9 C -0.043993 -0.043993 5.433086 0.384250 0.384246 0.277193 10 H 0.003388 -0.002967 0.384250 0.508631 -0.029542 -0.048087 11 H -0.002966 0.003388 0.384246 -0.029542 0.508626 -0.048088 12 C -0.000252 -0.000251 0.277193 -0.048087 -0.048088 5.232695 13 H -0.000004 -0.000004 -0.042508 -0.000715 -0.000714 0.404359 14 C 0.000897 0.000899 -0.070122 0.000963 0.000962 0.547288 15 H 0.000415 0.000414 -0.002793 0.000052 0.000052 -0.051209 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051212 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 0.000026 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002377 -0.005776 0.000772 0.000057 7 H -0.000004 0.000897 0.000415 -0.000017 8 H -0.000004 0.000899 0.000414 -0.000017 9 C -0.042508 -0.070122 -0.002793 0.002532 10 H -0.000715 0.000963 0.000052 -0.000051 11 H -0.000714 0.000962 0.000052 -0.000051 12 C 0.404359 0.547288 -0.051209 -0.051212 13 H 0.462465 -0.044725 0.002247 -0.002737 14 C -0.044725 5.208944 0.399106 0.397389 15 H 0.002247 0.399106 0.465837 -0.022283 16 H -0.002737 0.397389 -0.022283 0.465044 Mulliken charges: 1 1 C -0.435845 2 H 0.207362 3 H 0.211347 4 C -0.196738 5 H 0.219990 6 C -0.460182 7 H 0.227033 8 H 0.227034 9 C -0.460183 10 H 0.227030 11 H 0.227038 12 C -0.196738 13 H 0.219990 14 C -0.435846 15 H 0.207362 16 H 0.211347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017137 4 C 0.023251 6 C -0.006115 9 C -0.006115 12 C 0.023252 14 C -0.017137 Electronic spatial extent (au): = 817.1252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3123 YY= -35.9383 ZZ= -42.4110 XY= -0.3891 XZ= -0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5749 YY= 2.9489 ZZ= -3.5238 XY= -0.3891 XZ= -0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0000 ZZZ= 0.0010 XYY= -0.0001 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0002 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4171 YYYY= -164.3761 ZZZZ= -56.7002 XXXY= 0.1463 XXXZ= -0.0038 YYYX= -3.2405 YYYZ= 0.0012 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -168.3133 XXZZ= -184.6219 YYZZ= -37.7088 XXYZ= 0.0015 YYXZ= -0.0002 ZZXY= -0.1449 N-N= 2.171848947953D+02 E-N=-9.725158695285D+02 KE= 2.312755281299D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000292 -0.000000876 -0.000004585 2 1 0.000000325 -0.000000435 -0.000000213 3 1 -0.000000905 0.000000973 0.000002049 4 6 0.000000371 0.000004743 0.000007576 5 1 0.000002822 -0.000002599 -0.000002978 6 6 -0.000001963 0.000004949 -0.000007047 7 1 0.000002003 -0.000001275 0.000001769 8 1 -0.000000470 -0.000004290 0.000004605 9 6 0.000003301 -0.000005539 -0.000004393 10 1 -0.000000591 0.000004128 0.000004616 11 1 0.000002468 0.000000682 0.000002083 12 6 -0.000004046 -0.000000966 -0.000003850 13 1 -0.000003500 0.000003137 0.000000290 14 6 -0.000000050 -0.000002263 -0.000000316 15 1 -0.000000258 0.000000337 -0.000001582 16 1 0.000000783 -0.000000708 0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007576 RMS 0.000003014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007043 RMS 0.000002059 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 0.03841 Eigenvalues --- 0.03841 0.05319 0.05319 0.09706 0.09706 Eigenvalues --- 0.13056 0.13056 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28986 0.30943 0.30944 Eigenvalues --- 0.35191 0.35191 0.35192 0.35192 0.36385 Eigenvalues --- 0.36385 0.36803 0.36803 0.36914 0.36914 Eigenvalues --- 0.62812 0.62813 RFO step: Lambda= 0.00000000D+00 EMin= 3.05883487D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017618 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 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 2.02676 R2 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R3 2.48781 0.00000 0.00000 0.00000 0.00000 2.48781 R4 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R5 2.86121 0.00000 0.00000 0.00001 0.00001 2.86122 R6 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R7 2.05366 -0.00001 0.00000 -0.00002 -0.00002 2.05365 R8 2.90031 0.00000 0.00000 0.00001 0.00001 2.90032 R9 2.05366 -0.00001 0.00000 -0.00002 -0.00002 2.05364 R10 2.05364 0.00000 0.00000 0.00001 0.00001 2.05365 R11 2.86120 0.00001 0.00000 0.00002 0.00002 2.86122 R12 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R13 2.48782 0.00000 0.00000 0.00000 0.00000 2.48781 R14 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 A2 2.14513 0.00000 0.00000 0.00001 0.00001 2.14514 A3 2.11425 0.00000 0.00000 -0.00001 -0.00001 2.11424 A4 2.07290 0.00000 0.00000 -0.00002 -0.00002 2.07288 A5 2.21845 0.00000 0.00000 -0.00001 -0.00001 2.21844 A6 1.99184 0.00000 0.00000 0.00003 0.00003 1.99186 A7 1.89008 0.00000 0.00000 -0.00002 -0.00002 1.89006 A8 1.89005 0.00000 0.00000 0.00002 0.00002 1.89007 A9 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A10 1.86191 0.00000 0.00000 0.00001 0.00001 1.86193 A11 1.90661 0.00000 0.00000 -0.00001 -0.00001 1.90660 A12 1.90660 0.00000 0.00000 -0.00001 -0.00001 1.90659 A13 1.90660 0.00000 0.00000 -0.00001 -0.00001 1.90659 A14 1.90662 0.00000 0.00000 -0.00002 -0.00002 1.90659 A15 2.00340 0.00000 0.00000 0.00000 0.00000 2.00340 A16 1.86192 0.00000 0.00000 0.00001 0.00001 1.86193 A17 1.89006 0.00000 0.00000 0.00000 0.00000 1.89006 A18 1.89006 0.00000 0.00000 0.00002 0.00002 1.89008 A19 1.99183 0.00000 0.00000 0.00003 0.00003 1.99186 A20 2.21844 0.00000 0.00000 0.00000 0.00000 2.21844 A21 2.07291 0.00000 0.00000 -0.00003 -0.00003 2.07288 A22 2.14513 0.00000 0.00000 0.00001 0.00001 2.14514 A23 2.11424 0.00000 0.00000 -0.00001 -0.00001 2.11424 A24 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 D1 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14157 D2 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D3 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D5 2.13520 0.00000 0.00000 0.00005 0.00005 2.13525 D6 -2.13527 0.00000 0.00000 0.00007 0.00007 -2.13520 D7 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00002 D8 -1.00634 0.00000 0.00000 -0.00004 -0.00004 -1.00638 D9 1.00637 0.00000 0.00000 -0.00002 -0.00002 1.00635 D10 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D11 -1.01541 0.00000 0.00000 0.00019 0.00019 -1.01522 D12 1.01525 0.00000 0.00000 0.00018 0.00018 1.01542 D13 3.14152 0.00000 0.00000 0.00019 0.00019 -3.14148 D14 3.14149 0.00000 0.00000 0.00021 0.00021 -3.14149 D15 -1.11105 0.00000 0.00000 0.00020 0.00020 -1.11084 D16 1.01522 0.00000 0.00000 0.00022 0.00022 1.01544 D17 1.11085 0.00000 0.00000 0.00020 0.00020 1.11105 D18 3.14150 0.00000 0.00000 0.00019 0.00019 -3.14149 D19 -1.01542 0.00000 0.00000 0.00021 0.00021 -1.01521 D20 3.14140 0.00000 0.00000 0.00013 0.00013 3.14153 D21 -0.00017 0.00000 0.00000 0.00009 0.00009 -0.00008 D22 1.00617 0.00000 0.00000 0.00014 0.00014 1.00631 D23 -2.13540 0.00000 0.00000 0.00010 0.00010 -2.13530 D24 -1.00654 0.00000 0.00000 0.00012 0.00012 -1.00642 D25 2.13508 0.00000 0.00000 0.00008 0.00008 2.13515 D26 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D27 3.14155 0.00000 0.00000 0.00008 0.00008 -3.14156 D28 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D29 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.863656D-09 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) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! 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) 115.9558 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1374 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7684 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1078 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1238 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2936 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2921 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7864 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6798 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2407 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.24 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2401 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2411 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7864 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6802 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2925 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2923 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1237 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1074 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7688 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.907 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1372 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9558 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0019 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0013 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0042 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.999 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.3378 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.3422 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -0.0032 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.6591 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.6609 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 179.9999 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1784 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1694 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0043 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0061 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.6583 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.168 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.6468 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0054 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.179 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9888 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.0098 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.6493 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.3493 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6706 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.3308 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0023 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -180.0027 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0008 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611513 -0.471182 0.000122 2 1 0 2.199975 -1.461596 0.000198 3 1 0 3.683039 -0.407676 0.000148 4 6 0 1.865290 0.613395 -0.000036 5 1 0 2.349151 1.575346 -0.000073 6 6 0 0.352734 0.681514 -0.000112 7 1 0 0.036758 1.248333 0.871600 8 1 0 0.036863 1.248207 -0.871957 9 6 0 -0.352739 -0.681517 -0.000064 10 1 0 -0.036838 -1.248290 -0.871844 11 1 0 -0.036812 -1.248258 0.871715 12 6 0 -1.865289 -0.613397 -0.000037 13 1 0 -2.349150 -1.575348 -0.000196 14 6 0 -2.611506 0.471187 0.000129 15 1 0 -2.199963 1.461598 0.000304 16 1 0 -3.683032 0.407685 0.000089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072512 0.000000 3 H 1.073406 1.819403 0.000000 4 C 1.316495 2.101810 2.084898 0.000000 5 H 2.063277 3.040604 2.389903 1.076787 0.000000 6 C 2.535901 2.829350 3.503893 1.514089 2.187377 7 H 3.216453 3.575271 4.098434 2.122834 2.492772 8 H 3.216465 3.575295 4.098428 2.122823 2.492765 9 C 2.971705 2.669246 4.045058 2.568356 3.520461 10 H 2.894475 2.410246 3.912095 2.800717 3.798138 11 H 2.894330 2.410036 3.911969 2.800660 3.798101 12 C 4.479061 4.152808 5.552141 3.927116 4.748905 13 H 5.082063 4.550547 6.144165 4.748905 5.656935 14 C 5.307352 5.185171 6.355604 4.479054 5.082055 15 H 5.185165 5.282472 6.172835 4.152797 4.550535 16 H 6.355604 6.172842 7.411060 5.552134 6.144157 6 7 8 9 10 6 C 0.000000 7 H 1.086741 0.000000 8 H 1.086751 1.743557 0.000000 9 C 1.534779 2.153097 2.153096 0.000000 10 H 2.153098 3.046004 2.497585 1.086751 0.000000 11 H 2.153102 2.497674 3.046007 1.086740 1.743560 12 C 2.568350 2.800638 2.800714 1.514083 2.122821 13 H 3.520455 3.798126 3.798091 2.187371 2.492694 14 C 2.971692 2.894256 2.894504 2.535893 3.216497 15 H 2.669230 2.409887 2.410345 2.829342 3.575367 16 H 4.045045 3.911912 3.912104 3.503885 4.098445 11 12 13 14 15 11 H 0.000000 12 C 2.122811 0.000000 13 H 2.492814 1.076787 0.000000 14 C 3.216396 1.316497 2.063283 0.000000 15 H 3.575178 2.101812 3.040609 1.072512 0.000000 16 H 4.098390 2.084898 2.389909 1.073406 1.819403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611513 0.471182 -0.000122 2 1 0 2.199975 1.461596 -0.000198 3 1 0 3.683039 0.407676 -0.000148 4 6 0 1.865290 -0.613395 0.000036 5 1 0 2.349151 -1.575346 0.000073 6 6 0 0.352734 -0.681514 0.000112 7 1 0 0.036758 -1.248333 -0.871600 8 1 0 0.036863 -1.248207 0.871957 9 6 0 -0.352739 0.681517 0.000064 10 1 0 -0.036838 1.248290 0.871844 11 1 0 -0.036812 1.248258 -0.871715 12 6 0 -1.865289 0.613397 0.000037 13 1 0 -2.349150 1.575348 0.000196 14 6 0 -2.611506 -0.471187 -0.000129 15 1 0 -2.199963 -1.461598 -0.000304 16 1 0 -3.683032 -0.407685 -0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616658 1.6763712 1.4871720 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AS11511|28-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,2.61 151308,-0.47118241,0.00012249|H,2.19997463,-1.46159596,0.00019754|H,3. 68303889,-0.40767589,0.00014774|C,1.86528968,0.61339546,-0.00003617|H, 2.34915073,1.57534633,-0.00007285|C,0.35273364,0.68151444,-0.00011206| H,0.03675779,1.24833291,0.8716001|H,0.03686301,1.24820703,-0.87195701| C,-0.35273937,-0.68151727,-0.00006354|H,-0.03683807,-1.24829038,-0.871 84419|H,-0.03681241,-1.24825753,0.87171546|C,-1.86528914,-0.61339749,- 0.00003678|H,-2.34915023,-1.57534839,-0.00019554|C,-2.61150613,0.47118 703,0.00012873|H,-2.19996272,1.46159823,0.0003041|H,-3.68303217,0.4076 851,0.00008868||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6890707|RMS D=5.038e-009|RMSF=3.014e-006|Dipole=-0.0000011,-0.0000034,-0.0000305|Q uadrupole=0.4274186,2.1924313,-2.6198499,0.2892784,0.0001337,0.0001903 |PG=C01 [X(C6H10)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 13:24:44 2013.