Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5104. 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_4.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 4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19685 2.72768 -0.36633 H 0.33145 3.33757 -1.23935 H 0.48642 3.16737 0.57067 C -0.29942 1.51053 -0.43858 H -0.58396 1.10986 -1.39544 C 0.29942 -1.51053 -0.43858 H 0.58396 -1.10986 -1.39544 C -0.19685 -2.72768 -0.36633 H -0.48642 -3.16737 0.57067 H -0.33145 -3.33757 -1.23935 C -0.49746 0.5976 0.74764 H -0.36482 1.16228 1.66411 H -1.50734 0.20037 0.7427 C 0.49746 -0.5976 0.74764 H 1.50734 -0.20037 0.7427 H 0.36482 -1.16228 1.66411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0748 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0757 estimate D2E/DX2 ! ! R5 R(4,11) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0757 estimate D2E/DX2 ! ! R7 R(6,8) 1.3164 estimate D2E/DX2 ! ! R8 R(6,14) 1.5099 estimate D2E/DX2 ! ! R9 R(8,9) 1.0748 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(11,12) 1.0846 estimate D2E/DX2 ! ! R12 R(11,13) 1.0852 estimate D2E/DX2 ! ! R13 R(11,14) 1.5551 estimate D2E/DX2 ! ! R14 R(14,15) 1.0852 estimate D2E/DX2 ! ! R15 R(14,16) 1.0846 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2838 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8677 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8481 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5334 estimate D2E/DX2 ! ! A5 A(1,4,11) 124.4277 estimate D2E/DX2 ! ! A6 A(5,4,11) 116.0367 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.5334 estimate D2E/DX2 ! ! A8 A(7,6,14) 116.0367 estimate D2E/DX2 ! ! A9 A(8,6,14) 124.4277 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.8481 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.8677 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.2838 estimate D2E/DX2 ! ! A13 A(4,11,12) 109.4515 estimate D2E/DX2 ! ! A14 A(4,11,13) 109.865 estimate D2E/DX2 ! ! A15 A(4,11,14) 112.3819 estimate D2E/DX2 ! ! A16 A(12,11,13) 107.9519 estimate D2E/DX2 ! ! A17 A(12,11,14) 108.7778 estimate D2E/DX2 ! ! A18 A(13,11,14) 108.3034 estimate D2E/DX2 ! ! A19 A(6,14,11) 112.3819 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.865 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4515 estimate D2E/DX2 ! ! A22 A(11,14,15) 108.3034 estimate D2E/DX2 ! ! A23 A(11,14,16) 108.7778 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.9519 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.2321 estimate D2E/DX2 ! ! D2 D(2,1,4,11) 179.2125 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.5369 estimate D2E/DX2 ! ! D4 D(3,1,4,11) -1.0184 estimate D2E/DX2 ! ! D5 D(1,4,11,12) 11.5091 estimate D2E/DX2 ! ! D6 D(1,4,11,13) 129.8787 estimate D2E/DX2 ! ! D7 D(1,4,11,14) -109.4636 estimate D2E/DX2 ! ! D8 D(5,4,11,12) -169.0287 estimate D2E/DX2 ! ! D9 D(5,4,11,13) -50.6591 estimate D2E/DX2 ! ! D10 D(5,4,11,14) 69.9986 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.5369 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -0.2321 estimate D2E/DX2 ! ! D13 D(14,6,8,9) -1.0184 estimate D2E/DX2 ! ! D14 D(14,6,8,10) 179.2125 estimate D2E/DX2 ! ! D15 D(7,6,14,11) 69.9986 estimate D2E/DX2 ! ! D16 D(7,6,14,15) -50.6591 estimate D2E/DX2 ! ! D17 D(7,6,14,16) -169.0287 estimate D2E/DX2 ! ! D18 D(8,6,14,11) -109.4636 estimate D2E/DX2 ! ! D19 D(8,6,14,15) 129.8787 estimate D2E/DX2 ! ! D20 D(8,6,14,16) 11.5091 estimate D2E/DX2 ! ! D21 D(4,11,14,6) -63.6554 estimate D2E/DX2 ! ! D22 D(4,11,14,15) 57.8978 estimate D2E/DX2 ! ! D23 D(4,11,14,16) 174.9858 estimate D2E/DX2 ! ! D24 D(12,11,14,6) 174.9858 estimate D2E/DX2 ! ! D25 D(12,11,14,15) -63.461 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 53.627 estimate D2E/DX2 ! ! D27 D(13,11,14,6) 57.8978 estimate D2E/DX2 ! ! D28 D(13,11,14,15) 179.4509 estimate D2E/DX2 ! ! D29 D(13,11,14,16) -63.461 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 0.196853 2.727678 -0.366329 2 1 0 0.331454 3.337570 -1.239353 3 1 0 0.486420 3.167373 0.570668 4 6 0 -0.299417 1.510527 -0.438579 5 1 0 -0.583956 1.109862 -1.395442 6 6 0 0.299417 -1.510527 -0.438579 7 1 0 0.583956 -1.109862 -1.395442 8 6 0 -0.196853 -2.727678 -0.366329 9 1 0 -0.486420 -3.167373 0.570668 10 1 0 -0.331454 -3.337570 -1.239353 11 6 0 -0.497463 0.597598 0.747642 12 1 0 -0.364824 1.162281 1.664110 13 1 0 -1.507345 0.200372 0.742705 14 6 0 0.497463 -0.597598 0.747642 15 1 0 1.507345 -0.200372 0.742705 16 1 0 0.364824 -1.162281 1.664110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073432 0.000000 3 H 1.074776 1.824598 0.000000 4 C 1.316420 2.092205 2.093145 0.000000 5 H 2.070281 2.413508 3.040501 1.075677 0.000000 6 C 4.240062 4.913890 4.789186 3.079833 2.926153 7 H 3.991946 4.457328 4.708486 2.926153 2.508225 8 C 5.469544 6.150489 6.008032 4.240062 3.991946 9 H 6.008032 6.801425 6.409011 4.789186 4.708486 10 H 6.150489 6.707976 6.801425 4.913890 4.457328 11 C 2.502049 3.484638 2.757370 1.509895 2.205154 12 H 2.624620 3.694155 2.437340 2.132335 3.067837 13 H 3.243690 4.141467 3.578797 2.137996 2.500298 14 C 3.519767 4.411491 3.769144 2.546827 2.945793 15 H 3.394234 4.222358 3.523293 2.754450 3.265260 16 H 4.391205 5.355359 4.467248 3.465028 3.927299 6 7 8 9 10 6 C 0.000000 7 H 1.075677 0.000000 8 C 1.316420 2.070281 0.000000 9 H 2.093145 3.040501 1.074776 0.000000 10 H 2.092205 2.413508 1.073432 1.824598 0.000000 11 C 2.546827 2.945793 3.519767 3.769144 4.411491 12 H 3.465028 3.927299 4.391205 4.467248 5.355359 13 H 2.754450 3.265260 3.394234 3.523293 4.222358 14 C 1.509895 2.205154 2.502049 2.757370 3.484638 15 H 2.137996 2.500298 3.243690 3.578797 4.141467 16 H 2.132335 3.067837 2.624620 2.437340 3.694155 11 12 13 14 15 11 C 0.000000 12 H 1.084608 0.000000 13 H 1.085207 1.754882 0.000000 14 C 1.555111 2.163476 2.157785 0.000000 15 H 2.157785 2.492153 3.041209 1.085207 0.000000 16 H 2.163476 2.436386 2.492153 1.084608 1.754882 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 -0.385899 2.707408 -0.366290 2 1 0 -0.383657 3.331973 -1.239314 3 1 0 -0.196131 3.198498 0.570707 4 6 0 -0.612848 1.412714 -0.438540 5 1 0 -0.805977 0.960833 -1.395403 6 6 0 0.612848 -1.412714 -0.438540 7 1 0 0.805977 -0.960833 -1.395403 8 6 0 0.385899 -2.707408 -0.366290 9 1 0 0.196131 -3.198498 0.570707 10 1 0 0.383657 -3.331973 -1.239314 11 6 0 -0.612848 0.478550 0.747682 12 1 0 -0.602939 1.058517 1.664149 13 1 0 -1.515561 -0.123745 0.742745 14 6 0 0.612848 -0.478550 0.747682 15 1 0 1.515561 0.123745 0.742745 16 1 0 0.602939 -1.058517 1.664149 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9388084 1.6563668 1.5526252 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4709314009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530319 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16800 -11.16784 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09952 -1.05162 -0.97621 -0.86650 Alpha occ. eigenvalues -- -0.77540 -0.73716 -0.65878 -0.64045 -0.61207 Alpha occ. eigenvalues -- -0.56499 -0.55842 -0.53461 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45904 -0.37321 -0.35206 Alpha virt. eigenvalues -- 0.18512 0.18930 0.28321 0.29465 0.31106 Alpha virt. eigenvalues -- 0.32008 0.33530 0.34622 0.36221 0.37548 Alpha virt. eigenvalues -- 0.38047 0.39780 0.45088 0.49783 0.52816 Alpha virt. eigenvalues -- 0.58395 0.61658 0.85081 0.89129 0.94312 Alpha virt. eigenvalues -- 0.94643 0.98747 1.01039 1.02241 1.03407 Alpha virt. eigenvalues -- 1.09216 1.09392 1.11374 1.11962 1.13214 Alpha virt. eigenvalues -- 1.19802 1.20945 1.28286 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34872 1.37779 1.39439 1.41419 1.43201 Alpha virt. eigenvalues -- 1.43666 1.45677 1.63142 1.64858 1.67822 Alpha virt. eigenvalues -- 1.72744 1.76910 1.99125 2.09026 2.35756 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196530 0.396486 0.399739 0.541326 -0.041781 0.000114 2 H 0.396486 0.466163 -0.021692 -0.051311 -0.001997 0.000002 3 H 0.399739 -0.021692 0.469886 -0.054865 0.002280 0.000000 4 C 0.541326 -0.051311 -0.054865 5.292925 0.398313 0.000233 5 H -0.041781 -0.001997 0.002280 0.398313 0.454063 0.001726 6 C 0.000114 0.000002 0.000000 0.000233 0.001726 5.292925 7 H 0.000110 -0.000002 0.000000 0.001726 0.000278 0.398313 8 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.541326 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054865 10 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.051311 11 C -0.081010 0.002588 -0.001877 0.269584 -0.038320 -0.089762 12 H 0.001131 0.000060 0.002309 -0.050722 0.002158 0.003778 13 H 0.001473 -0.000060 0.000056 -0.046032 -0.000700 -0.000136 14 C 0.000615 -0.000067 0.000052 -0.089762 -0.000602 0.269584 15 H 0.001359 -0.000012 0.000085 -0.000136 0.000242 -0.046032 16 H -0.000035 0.000001 -0.000002 0.003778 -0.000032 -0.050722 7 8 9 10 11 12 1 C 0.000110 0.000000 0.000000 0.000000 -0.081010 0.001131 2 H -0.000002 0.000000 0.000000 0.000000 0.002588 0.000060 3 H 0.000000 0.000000 0.000000 0.000000 -0.001877 0.002309 4 C 0.001726 0.000114 0.000000 0.000002 0.269584 -0.050722 5 H 0.000278 0.000110 0.000000 -0.000002 -0.038320 0.002158 6 C 0.398313 0.541326 -0.054865 -0.051311 -0.089762 0.003778 7 H 0.454063 -0.041781 0.002280 -0.001997 -0.000602 -0.000032 8 C -0.041781 5.196530 0.399739 0.396486 0.000615 -0.000035 9 H 0.002280 0.399739 0.469886 -0.021692 0.000052 -0.000002 10 H -0.001997 0.396486 -0.021692 0.466163 -0.000067 0.000001 11 C -0.000602 0.000615 0.000052 -0.000067 5.453048 0.391631 12 H -0.000032 -0.000035 -0.000002 0.000001 0.391631 0.496365 13 H 0.000242 0.001359 0.000085 -0.000012 0.382227 -0.022045 14 C -0.038320 -0.081010 -0.001877 0.002588 0.249629 -0.039395 15 H -0.000700 0.001473 0.000056 -0.000060 -0.048057 -0.000592 16 H 0.002158 0.001131 0.002309 0.000060 -0.039395 -0.002241 13 14 15 16 1 C 0.001473 0.000615 0.001359 -0.000035 2 H -0.000060 -0.000067 -0.000012 0.000001 3 H 0.000056 0.000052 0.000085 -0.000002 4 C -0.046032 -0.089762 -0.000136 0.003778 5 H -0.000700 -0.000602 0.000242 -0.000032 6 C -0.000136 0.269584 -0.046032 -0.050722 7 H 0.000242 -0.038320 -0.000700 0.002158 8 C 0.001359 -0.081010 0.001473 0.001131 9 H 0.000085 -0.001877 0.000056 0.002309 10 H -0.000012 0.002588 -0.000060 0.000060 11 C 0.382227 0.249629 -0.048057 -0.039395 12 H -0.022045 -0.039395 -0.000592 -0.002241 13 H 0.503039 -0.048057 0.003405 -0.000592 14 C -0.048057 5.453048 0.382227 0.391631 15 H 0.003405 0.382227 0.503039 -0.022045 16 H -0.000592 0.391631 -0.022045 0.496365 Mulliken charges: 1 1 C -0.416058 2 H 0.209842 3 H 0.204030 4 C -0.215174 5 H 0.224263 6 C -0.215174 7 H 0.224263 8 C -0.416058 9 H 0.204030 10 H 0.209842 11 C -0.450283 12 H 0.217631 13 H 0.225749 14 C -0.450283 15 H 0.225749 16 H 0.217631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002187 4 C 0.009090 6 C 0.009090 8 C -0.002187 11 C -0.006903 14 C -0.006903 Electronic spatial extent (au): = 815.8560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1282 Tot= 0.1282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3089 YY= -38.0556 ZZ= -36.5644 XY= 1.4234 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3326 YY= 0.9207 ZZ= 2.4119 XY= 1.4234 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6797 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9079 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0950 XYZ= 1.0442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4953 YYYY= -798.0027 ZZZZ= -147.3035 XXXY= 97.9806 XXXZ= 0.0000 YYYX= 93.9769 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0235 XXZZ= -48.6150 YYZZ= -150.4624 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.3226 N-N= 2.164709314009D+02 E-N=-9.711290243884D+02 KE= 2.312817986067D+02 Symmetry A KE= 1.167041762107D+02 Symmetry B KE= 1.145776223959D+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 -0.000015251 -0.000005141 0.000005523 2 1 0.000001171 -0.000001098 0.000000108 3 1 0.000009054 -0.000002028 -0.000000396 4 6 -0.000003766 0.000016219 0.000017125 5 1 -0.000000664 -0.000000810 0.000000094 6 6 0.000003766 -0.000016219 0.000017125 7 1 0.000000664 0.000000810 0.000000094 8 6 0.000015251 0.000005141 0.000005523 9 1 -0.000009054 0.000002028 -0.000000396 10 1 -0.000001171 0.000001098 0.000000108 11 6 -0.000041155 0.000041193 -0.000029113 12 1 -0.000001297 0.000011124 0.000001217 13 1 -0.000018062 0.000009201 0.000005443 14 6 0.000041155 -0.000041193 -0.000029113 15 1 0.000018062 -0.000009201 0.000005443 16 1 0.000001297 -0.000011124 0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041193 RMS 0.000015486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097534 RMS 0.000015375 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 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04114 Eigenvalues --- 0.04114 0.05437 0.05437 0.09232 0.09232 Eigenvalues --- 0.12775 0.12775 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27221 0.31361 0.31361 Eigenvalues --- 0.35372 0.35372 0.35443 0.35443 0.36522 Eigenvalues --- 0.36522 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62832 0.62832 RFO step: Lambda=-1.02932543D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054971 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.28D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 R3 2.48767 -0.00001 0.00000 -0.00001 -0.00001 2.48766 R4 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R5 2.85329 -0.00001 0.00000 -0.00005 -0.00005 2.85324 R6 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R7 2.48767 -0.00001 0.00000 -0.00001 -0.00001 2.48766 R8 2.85329 -0.00001 0.00000 -0.00005 -0.00005 2.85324 R9 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.04961 0.00001 0.00000 0.00002 0.00002 2.04963 R12 2.05074 0.00001 0.00000 0.00004 0.00004 2.05078 R13 2.93873 0.00010 0.00000 0.00036 0.00036 2.93909 R14 2.05074 0.00001 0.00000 0.00004 0.00004 2.05078 R15 2.04961 0.00001 0.00000 0.00002 0.00002 2.04963 A1 2.02954 0.00000 0.00000 0.00000 0.00000 2.02953 A2 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12699 A3 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A4 2.08625 0.00000 0.00000 0.00002 0.00002 2.08627 A5 2.17167 -0.00001 0.00000 -0.00003 -0.00003 2.17164 A6 2.02522 0.00000 0.00000 0.00001 0.00001 2.02523 A7 2.08625 0.00000 0.00000 0.00002 0.00002 2.08627 A8 2.02522 0.00000 0.00000 0.00001 0.00001 2.02523 A9 2.17167 -0.00001 0.00000 -0.00003 -0.00003 2.17164 A10 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A11 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12699 A12 2.02954 0.00000 0.00000 0.00000 0.00000 2.02953 A13 1.91029 -0.00002 0.00000 -0.00020 -0.00020 1.91009 A14 1.91751 -0.00001 0.00000 0.00001 0.00001 1.91751 A15 1.96143 0.00004 0.00000 0.00019 0.00019 1.96162 A16 1.88412 0.00000 0.00000 -0.00009 -0.00009 1.88403 A17 1.89853 -0.00001 0.00000 -0.00008 -0.00008 1.89845 A18 1.89025 0.00000 0.00000 0.00017 0.00017 1.89042 A19 1.96143 0.00004 0.00000 0.00019 0.00019 1.96162 A20 1.91751 -0.00001 0.00000 0.00001 0.00001 1.91751 A21 1.91029 -0.00002 0.00000 -0.00020 -0.00020 1.91009 A22 1.89025 0.00000 0.00000 0.00017 0.00017 1.89042 A23 1.89853 -0.00001 0.00000 -0.00008 -0.00008 1.89845 A24 1.88412 0.00000 0.00000 -0.00009 -0.00009 1.88403 D1 -0.00405 0.00000 0.00000 -0.00005 -0.00005 -0.00410 D2 3.12785 0.00000 0.00000 -0.00003 -0.00003 3.12782 D3 3.13351 0.00001 0.00000 0.00024 0.00024 3.13375 D4 -0.01778 0.00001 0.00000 0.00026 0.00026 -0.01752 D5 0.20087 0.00001 0.00000 0.00036 0.00036 0.20123 D6 2.26681 -0.00001 0.00000 0.00014 0.00014 2.26695 D7 -1.91050 0.00001 0.00000 0.00048 0.00048 -1.91002 D8 -2.95011 0.00001 0.00000 0.00038 0.00038 -2.94972 D9 -0.88417 -0.00001 0.00000 0.00016 0.00016 -0.88401 D10 1.22171 0.00001 0.00000 0.00050 0.00050 1.22221 D11 3.13351 0.00001 0.00000 0.00024 0.00024 3.13375 D12 -0.00405 0.00000 0.00000 -0.00005 -0.00005 -0.00410 D13 -0.01778 0.00001 0.00000 0.00026 0.00026 -0.01752 D14 3.12785 0.00000 0.00000 -0.00003 -0.00003 3.12782 D15 1.22171 0.00001 0.00000 0.00050 0.00050 1.22221 D16 -0.88417 -0.00001 0.00000 0.00016 0.00016 -0.88401 D17 -2.95011 0.00001 0.00000 0.00038 0.00038 -2.94972 D18 -1.91050 0.00001 0.00000 0.00048 0.00048 -1.91002 D19 2.26681 -0.00001 0.00000 0.00014 0.00014 2.26695 D20 0.20087 0.00001 0.00000 0.00036 0.00036 0.20123 D21 -1.11100 -0.00001 0.00000 -0.00057 -0.00057 -1.11157 D22 1.01051 0.00000 0.00000 -0.00032 -0.00032 1.01018 D23 3.05408 0.00000 0.00000 -0.00038 -0.00038 3.05370 D24 3.05408 0.00000 0.00000 -0.00038 -0.00038 3.05370 D25 -1.10760 0.00000 0.00000 -0.00013 -0.00013 -1.10774 D26 0.93597 0.00000 0.00000 -0.00019 -0.00019 0.93578 D27 1.01051 0.00000 0.00000 -0.00032 -0.00032 1.01018 D28 3.13201 0.00001 0.00000 -0.00008 -0.00008 3.13193 D29 -1.10760 0.00000 0.00000 -0.00013 -0.00013 -1.10774 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001515 0.001800 YES RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-5.146928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,11) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0757 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3164 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5099 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0748 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0846 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0852 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5551 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0852 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2838 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8677 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8481 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5334 -DE/DX = 0.0 ! ! A5 A(1,4,11) 124.4277 -DE/DX = 0.0 ! ! A6 A(5,4,11) 116.0367 -DE/DX = 0.0 ! ! A7 A(7,6,8) 119.5334 -DE/DX = 0.0 ! ! A8 A(7,6,14) 116.0367 -DE/DX = 0.0 ! ! A9 A(8,6,14) 124.4277 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.8481 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8677 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.2838 -DE/DX = 0.0 ! ! A13 A(4,11,12) 109.4515 -DE/DX = 0.0 ! ! A14 A(4,11,13) 109.865 -DE/DX = 0.0 ! ! A15 A(4,11,14) 112.3819 -DE/DX = 0.0 ! ! A16 A(12,11,13) 107.9519 -DE/DX = 0.0 ! ! A17 A(12,11,14) 108.7778 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.3034 -DE/DX = 0.0 ! ! A19 A(6,14,11) 112.3819 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.865 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.4515 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.3034 -DE/DX = 0.0 ! ! A23 A(11,14,16) 108.7778 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.9519 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2321 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) 179.2125 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.5369 -DE/DX = 0.0 ! ! D4 D(3,1,4,11) -1.0184 -DE/DX = 0.0 ! ! D5 D(1,4,11,12) 11.5091 -DE/DX = 0.0 ! ! D6 D(1,4,11,13) 129.8787 -DE/DX = 0.0 ! ! D7 D(1,4,11,14) -109.4636 -DE/DX = 0.0 ! ! D8 D(5,4,11,12) -169.0287 -DE/DX = 0.0 ! ! D9 D(5,4,11,13) -50.6591 -DE/DX = 0.0 ! ! D10 D(5,4,11,14) 69.9986 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.5369 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.2321 -DE/DX = 0.0 ! ! D13 D(14,6,8,9) -1.0184 -DE/DX = 0.0 ! ! D14 D(14,6,8,10) 179.2125 -DE/DX = 0.0 ! ! D15 D(7,6,14,11) 69.9986 -DE/DX = 0.0 ! ! D16 D(7,6,14,15) -50.6591 -DE/DX = 0.0 ! ! D17 D(7,6,14,16) -169.0287 -DE/DX = 0.0 ! ! D18 D(8,6,14,11) -109.4636 -DE/DX = 0.0 ! ! D19 D(8,6,14,15) 129.8787 -DE/DX = 0.0 ! ! D20 D(8,6,14,16) 11.5091 -DE/DX = 0.0 ! ! D21 D(4,11,14,6) -63.6554 -DE/DX = 0.0 ! ! D22 D(4,11,14,15) 57.8978 -DE/DX = 0.0 ! ! D23 D(4,11,14,16) 174.9858 -DE/DX = 0.0 ! ! D24 D(12,11,14,6) 174.9858 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) -63.461 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 53.627 -DE/DX = 0.0 ! ! D27 D(13,11,14,6) 57.8978 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) 179.4509 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) -63.461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196853 2.727678 -0.366329 2 1 0 0.331454 3.337570 -1.239353 3 1 0 0.486420 3.167373 0.570668 4 6 0 -0.299417 1.510527 -0.438579 5 1 0 -0.583956 1.109862 -1.395442 6 6 0 0.299417 -1.510527 -0.438579 7 1 0 0.583956 -1.109862 -1.395442 8 6 0 -0.196853 -2.727678 -0.366329 9 1 0 -0.486420 -3.167373 0.570668 10 1 0 -0.331454 -3.337570 -1.239353 11 6 0 -0.497463 0.597598 0.747642 12 1 0 -0.364824 1.162281 1.664110 13 1 0 -1.507345 0.200372 0.742705 14 6 0 0.497463 -0.597598 0.747642 15 1 0 1.507345 -0.200372 0.742705 16 1 0 0.364824 -1.162281 1.664110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073432 0.000000 3 H 1.074776 1.824598 0.000000 4 C 1.316420 2.092205 2.093145 0.000000 5 H 2.070281 2.413508 3.040501 1.075677 0.000000 6 C 4.240062 4.913890 4.789186 3.079833 2.926153 7 H 3.991946 4.457328 4.708486 2.926153 2.508225 8 C 5.469544 6.150489 6.008032 4.240062 3.991946 9 H 6.008032 6.801425 6.409011 4.789186 4.708486 10 H 6.150489 6.707976 6.801425 4.913890 4.457328 11 C 2.502049 3.484638 2.757370 1.509895 2.205154 12 H 2.624620 3.694155 2.437340 2.132335 3.067837 13 H 3.243690 4.141467 3.578797 2.137996 2.500298 14 C 3.519767 4.411491 3.769144 2.546827 2.945793 15 H 3.394234 4.222358 3.523293 2.754450 3.265260 16 H 4.391205 5.355359 4.467248 3.465028 3.927299 6 7 8 9 10 6 C 0.000000 7 H 1.075677 0.000000 8 C 1.316420 2.070281 0.000000 9 H 2.093145 3.040501 1.074776 0.000000 10 H 2.092205 2.413508 1.073432 1.824598 0.000000 11 C 2.546827 2.945793 3.519767 3.769144 4.411491 12 H 3.465028 3.927299 4.391205 4.467248 5.355359 13 H 2.754450 3.265260 3.394234 3.523293 4.222358 14 C 1.509895 2.205154 2.502049 2.757370 3.484638 15 H 2.137996 2.500298 3.243690 3.578797 4.141467 16 H 2.132335 3.067837 2.624620 2.437340 3.694155 11 12 13 14 15 11 C 0.000000 12 H 1.084608 0.000000 13 H 1.085207 1.754882 0.000000 14 C 1.555111 2.163476 2.157785 0.000000 15 H 2.157785 2.492153 3.041209 1.085207 0.000000 16 H 2.163476 2.436386 2.492153 1.084608 1.754882 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 -0.385899 2.707408 -0.366290 2 1 0 -0.383657 3.331973 -1.239314 3 1 0 -0.196131 3.198498 0.570707 4 6 0 -0.612848 1.412714 -0.438540 5 1 0 -0.805977 0.960833 -1.395403 6 6 0 0.612848 -1.412714 -0.438540 7 1 0 0.805977 -0.960833 -1.395403 8 6 0 0.385899 -2.707408 -0.366290 9 1 0 0.196131 -3.198498 0.570707 10 1 0 0.383657 -3.331973 -1.239314 11 6 0 -0.612848 0.478550 0.747682 12 1 0 -0.602939 1.058517 1.664149 13 1 0 -1.515561 -0.123745 0.742745 14 6 0 0.612848 -0.478550 0.747682 15 1 0 1.515561 0.123745 0.742745 16 1 0 0.602939 -1.058517 1.664149 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9388084 1.6563668 1.5526252 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 4 ||0,1|C,0.19685302,2.72767808,-0.36632924|H,0.33145402,3.33757005,-1.2 3935326|H,0.48642,3.16737311,0.57066775|C,-0.29941697,1.51052707,-0.43 857921|H,-0.58395595,1.10986203,-1.3954422|C,0.29941697,-1.51052707,-0 .43857921|H,0.58395595,-1.10986203,-1.3954422|C,-0.19685302,-2.7276780 8,-0.36632924|H,-0.48642,-3.16737311,0.57066775|H,-0.33145402,-3.33757 005,-1.23935326|C,-0.49746297,0.59759811,0.74764182|H,-0.36482399,1.16 228114,1.6641098|H,-1.50734497,0.20037209,0.74270482|C,0.49746297,-0.5 9759811,0.74764182|H,1.50734497,-0.20037209,0.74270482|H,0.36482399,-1 .16228114,1.6641098||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691530 3|RMSD=4.751e-009|RMSF=1.549e-005|Dipole=0.,0.,0.050429|Quadrupole=-1. 8970781,0.1039036,1.7931745,1.6182708,0.,0.|PG=C02 [X(C6H10)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP 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 18:38:16 2015.