Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5900. 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\an ti_1_trial.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; ----------- anti1 trial ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00233 2.82147 0.61713 H -0.55216 2.63053 1.51758 H 0.47968 3.78023 0.54605 C 0.08825 1.92958 -0.34685 H 0.65353 2.15684 -1.235 C -0.53942 0.55817 -0.30816 H -1.18005 0.42557 -1.17606 H -1.15687 0.45168 0.57597 C 0.53942 -0.55817 -0.30816 H 1.15687 -0.45168 0.57597 H 1.18005 -0.42557 -1.17606 C -0.08825 -1.92958 -0.34685 H -0.65353 -2.15684 -1.235 C -0.00233 -2.82147 0.61713 H 0.55216 -2.63053 1.51758 H -0.47968 -3.78023 0.54605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5087 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0836 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.5087 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3389 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8059 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.855 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6881 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7543 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5499 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.6119 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.3225 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.379 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6782 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7771 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9835 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.9835 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7771 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.379 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6782 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3225 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6119 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5499 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7543 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6881 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8059 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.855 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3389 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9833 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0419 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.194 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1353 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 124.445 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 6.0378 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -115.1273 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -56.5743 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -174.9815 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 63.8533 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 61.2121 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -55.9265 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -176.8441 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -177.8703 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 64.9912 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -55.9265 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.7317 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -177.8703 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 61.2121 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 63.8533 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -115.1273 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.9815 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.0378 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -56.5743 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 124.445 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0419 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1353 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9833 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.194 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 0.002326 2.821468 0.617133 2 1 0 -0.552161 2.630535 1.517583 3 1 0 0.479678 3.780228 0.546048 4 6 0 0.088253 1.929581 -0.346847 5 1 0 0.653531 2.156840 -1.235001 6 6 0 -0.539415 0.558172 -0.308160 7 1 0 -1.180052 0.425574 -1.176059 8 1 0 -1.156868 0.451678 0.575967 9 6 0 0.539415 -0.558172 -0.308160 10 1 0 1.156868 -0.451678 0.575967 11 1 0 1.180052 -0.425574 -1.176059 12 6 0 -0.088253 -1.929581 -0.346847 13 1 0 -0.653531 -2.156840 -1.235001 14 6 0 -0.002326 -2.821468 0.617133 15 1 0 0.552161 -2.630535 1.517583 16 1 0 -0.479678 -3.780228 0.546048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074580 0.000000 3 H 1.073377 1.824930 0.000000 4 C 1.316094 2.092264 2.091738 0.000000 5 H 2.072727 3.042170 2.416143 1.077035 0.000000 6 C 2.504428 2.761918 3.485666 1.508717 2.199521 7 H 3.217742 3.537203 4.119959 2.135001 2.522456 8 H 2.638433 2.449434 3.709235 2.141520 3.076480 9 C 3.544940 3.833109 4.422098 2.528628 2.871123 10 H 3.471044 3.647939 4.285850 2.768378 3.215171 11 H 3.891768 4.426745 4.598363 2.725137 2.636202 12 C 4.848704 4.948330 5.807041 3.863196 4.247105 13 H 5.352018 5.523220 6.301196 4.247105 4.507354 14 C 5.642938 5.553149 6.619650 4.848704 5.352018 15 H 5.553149 5.375722 6.484367 4.948330 5.523220 16 H 6.619650 6.484367 7.621080 5.807041 6.301196 6 7 8 9 10 6 C 0.000000 7 H 1.086852 0.000000 8 H 1.083637 1.752374 0.000000 9 C 1.552449 2.162770 2.163066 0.000000 10 H 2.163066 3.049649 2.483832 1.083637 0.000000 11 H 2.162770 2.508894 3.049649 1.086852 1.752374 12 C 2.528628 2.725137 2.768378 1.508717 2.141520 13 H 2.871123 2.636202 3.215171 2.199521 3.076480 14 C 3.544940 3.891768 3.471044 2.504428 2.638433 15 H 3.833109 4.426745 3.647939 2.761918 2.449434 16 H 4.422098 4.598363 4.285850 3.485666 3.709235 11 12 13 14 15 11 H 0.000000 12 C 2.135001 0.000000 13 H 2.522456 1.077035 0.000000 14 C 3.217742 1.316094 2.072727 0.000000 15 H 3.537203 2.092264 3.042170 1.074580 0.000000 16 H 4.119959 2.091738 2.416143 1.073377 1.824930 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 -0.051456 2.821000 0.617077 2 1 0 -0.602203 2.619532 1.517527 3 1 0 0.407534 3.788685 0.545992 4 6 0 0.051456 1.930913 -0.346903 5 1 0 0.612299 2.168905 -1.235058 6 6 0 -0.549957 0.547788 -0.308216 7 1 0 -1.187950 0.403003 -1.176115 8 1 0 -1.165267 0.429544 0.575911 9 6 0 0.549957 -0.547788 -0.308216 10 1 0 1.165267 -0.429544 0.575911 11 1 0 1.187950 -0.403003 -1.176115 12 6 0 -0.051456 -1.930913 -0.346903 13 1 0 -0.612299 -2.168905 -1.235058 14 6 0 0.051456 -2.821000 0.617077 15 1 0 0.602203 -2.619532 1.517527 16 1 0 -0.407534 -3.788685 0.545992 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4215367 1.4219563 1.3774966 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 213.3009287221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-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) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602283 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17261 -11.17238 -11.16817 -11.16796 -11.15762 Alpha occ. eigenvalues -- -11.15761 -1.09903 -1.05388 -0.97652 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75536 -0.66085 -0.63389 -0.60298 Alpha occ. eigenvalues -- -0.59560 -0.54871 -0.51607 -0.50741 -0.48282 Alpha occ. eigenvalues -- -0.46337 -0.37324 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27889 0.29806 0.30481 Alpha virt. eigenvalues -- 0.30704 0.33668 0.35884 0.36291 0.36859 Alpha virt. eigenvalues -- 0.38327 0.39351 0.43975 0.51382 0.52706 Alpha virt. eigenvalues -- 0.60494 0.60507 0.86231 0.89312 0.93992 Alpha virt. eigenvalues -- 0.94995 0.97509 0.99925 1.01458 1.02002 Alpha virt. eigenvalues -- 1.08622 1.10575 1.12087 1.12152 1.12705 Alpha virt. eigenvalues -- 1.16555 1.19387 1.28797 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38631 1.39100 1.41123 1.41349 Alpha virt. eigenvalues -- 1.45480 1.47152 1.62028 1.64200 1.73387 Alpha virt. eigenvalues -- 1.73443 1.79831 1.99838 2.14853 2.23388 Alpha virt. eigenvalues -- 2.53138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194419 0.399776 0.396091 0.545246 -0.040765 -0.079800 2 H 0.399776 0.468187 -0.021603 -0.054739 0.002314 -0.001868 3 H 0.396091 -0.021603 0.466463 -0.051342 -0.002133 0.002632 4 C 0.545246 -0.054739 -0.051342 5.269583 0.397901 0.272547 5 H -0.040765 0.002314 -0.002133 0.397901 0.460049 -0.040275 6 C -0.079800 -0.001868 0.002632 0.272547 -0.040275 5.464898 7 H 0.000967 0.000058 -0.000062 -0.048131 -0.000488 0.385502 8 H 0.001734 0.002200 0.000057 -0.047369 0.002133 0.389226 9 C 0.000823 0.000054 -0.000068 -0.081842 -0.000074 0.233691 10 H 0.000843 0.000054 -0.000009 0.000418 0.000190 -0.042688 11 H 0.000193 0.000004 0.000000 0.000337 0.001576 -0.050076 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081842 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000074 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000823 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000054 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000967 0.001734 0.000823 0.000843 0.000193 -0.000035 2 H 0.000058 0.002200 0.000054 0.000054 0.000004 -0.000002 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 C -0.048131 -0.047369 -0.081842 0.000418 0.000337 0.004570 5 H -0.000488 0.002133 -0.000074 0.000190 0.001576 -0.000063 6 C 0.385502 0.389226 0.233691 -0.042688 -0.050076 -0.081842 7 H 0.512170 -0.022519 -0.050076 0.003075 -0.000960 0.000337 8 H -0.022519 0.488055 -0.042688 -0.001127 0.003075 0.000418 9 C -0.050076 -0.042688 5.464898 0.389226 0.385502 0.272547 10 H 0.003075 -0.001127 0.389226 0.488055 -0.022519 -0.047369 11 H -0.000960 0.003075 0.385502 -0.022519 0.512170 -0.048131 12 C 0.000337 0.000418 0.272547 -0.047369 -0.048131 5.269583 13 H 0.001576 0.000190 -0.040275 0.002133 -0.000488 0.397901 14 C 0.000193 0.000843 -0.079800 0.001734 0.000967 0.545246 15 H 0.000004 0.000054 -0.001868 0.002200 0.000058 -0.054739 16 H 0.000000 -0.000009 0.002632 0.000057 -0.000062 -0.051342 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000074 0.000823 0.000054 -0.000068 7 H 0.001576 0.000193 0.000004 0.000000 8 H 0.000190 0.000843 0.000054 -0.000009 9 C -0.040275 -0.079800 -0.001868 0.002632 10 H 0.002133 0.001734 0.002200 0.000057 11 H -0.000488 0.000967 0.000058 -0.000062 12 C 0.397901 0.545246 -0.054739 -0.051342 13 H 0.460049 -0.040765 0.002314 -0.002133 14 C -0.040765 5.194419 0.399776 0.396091 15 H 0.002314 0.399776 0.468187 -0.021603 16 H -0.002133 0.396091 -0.021603 0.466463 Mulliken charges: 1 1 C -0.419491 2 H 0.205565 3 H 0.209974 4 C -0.207080 5 H 0.219632 6 C -0.452682 7 H 0.218355 8 H 0.225727 9 C -0.452682 10 H 0.225727 11 H 0.218355 12 C -0.207080 13 H 0.219632 14 C -0.419491 15 H 0.205565 16 H 0.209974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003952 4 C 0.012551 6 C -0.008600 9 C -0.008600 12 C 0.012551 14 C -0.003952 Electronic spatial extent (au): = 894.9509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2023 Tot= 0.2023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7770 YY= -39.1214 ZZ= -37.1299 XY= 1.8387 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7676 YY= -0.1120 ZZ= 1.8796 XY= 1.8387 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0815 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5302 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6011 XYZ= -5.1232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3656 YYYY= -982.8973 ZZZZ= -120.5856 XXXY= 10.8260 XXXZ= 0.0000 YYYX= 48.9382 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2206 XXZZ= -33.6178 YYZZ= -185.2679 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9512 N-N= 2.133009287221D+02 E-N=-9.647831494706D+02 KE= 2.312835831590D+02 Symmetry A KE= 1.169401398315D+02 Symmetry B KE= 1.143434433275D+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 -0.000003096 0.000020300 -0.000000637 2 1 0.000014781 0.000004265 0.000015664 3 1 -0.000011049 0.000012079 0.000014847 4 6 0.000023005 0.000049298 0.000017930 5 1 0.000006189 -0.000033341 -0.000003480 6 6 -0.000046533 -0.000071126 -0.000012357 7 1 -0.000005209 -0.000020856 -0.000024914 8 1 0.000002696 0.000025825 -0.000007052 9 6 0.000046533 0.000071126 -0.000012357 10 1 -0.000002696 -0.000025825 -0.000007052 11 1 0.000005209 0.000020856 -0.000024914 12 6 -0.000023005 -0.000049298 0.000017930 13 1 -0.000006189 0.000033341 -0.000003480 14 6 0.000003096 -0.000020300 -0.000000637 15 1 -0.000014781 -0.000004265 0.000015664 16 1 0.000011049 -0.000012079 0.000014847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071126 RMS 0.000025016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059088 RMS 0.000020137 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 0.00651 0.00651 0.01717 0.01717 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09099 0.09099 Eigenvalues --- 0.12680 0.12680 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27444 0.31480 0.31480 Eigenvalues --- 0.35179 0.35179 0.35558 0.35558 0.36355 Eigenvalues --- 0.36355 0.36657 0.36657 0.36807 0.36807 Eigenvalues --- 0.62915 0.62915 RFO step: Lambda=-2.05747380D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00106166 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.06D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03066 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 R3 2.48706 0.00005 0.00000 0.00007 0.00007 2.48713 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85106 0.00006 0.00000 0.00019 0.00019 2.85125 R6 2.05385 0.00003 0.00000 0.00007 0.00007 2.05392 R7 2.04778 -0.00001 0.00000 -0.00003 -0.00003 2.04775 R8 2.93370 0.00000 0.00000 0.00001 0.00001 2.93372 R9 2.04778 -0.00001 0.00000 -0.00003 -0.00003 2.04775 R10 2.05385 0.00003 0.00000 0.00007 0.00007 2.05392 R11 2.85106 0.00006 0.00000 0.00019 0.00019 2.85125 R12 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R13 2.48706 0.00005 0.00000 0.00007 0.00007 2.48713 R14 2.03066 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A1 2.03050 -0.00002 0.00000 -0.00014 -0.00014 2.03036 A2 2.12591 0.00000 0.00000 0.00002 0.00002 2.12594 A3 2.12677 0.00002 0.00000 0.00012 0.00012 2.12689 A4 2.08895 0.00002 0.00000 0.00014 0.00014 2.08909 A5 2.17737 0.00002 0.00000 0.00010 0.00010 2.17748 A6 2.01673 -0.00004 0.00000 -0.00024 -0.00024 2.01648 A7 1.91309 0.00003 0.00000 0.00019 0.00019 1.91328 A8 1.92549 -0.00002 0.00000 -0.00021 -0.00021 1.92528 A9 1.94393 -0.00002 0.00000 -0.00012 -0.00012 1.94381 A10 1.87934 0.00000 0.00000 0.00007 0.00007 1.87941 A11 1.89852 -0.00002 0.00000 -0.00012 -0.00012 1.89840 A12 1.90212 0.00003 0.00000 0.00019 0.00019 1.90231 A13 1.90212 0.00003 0.00000 0.00019 0.00019 1.90231 A14 1.89852 -0.00002 0.00000 -0.00012 -0.00012 1.89840 A15 1.94393 -0.00002 0.00000 -0.00012 -0.00012 1.94381 A16 1.87934 0.00000 0.00000 0.00007 0.00007 1.87941 A17 1.92549 -0.00002 0.00000 -0.00021 -0.00021 1.92528 A18 1.91309 0.00003 0.00000 0.00019 0.00019 1.91328 A19 2.01673 -0.00004 0.00000 -0.00024 -0.00024 2.01648 A20 2.17737 0.00002 0.00000 0.00010 0.00010 2.17748 A21 2.08895 0.00002 0.00000 0.00014 0.00014 2.08909 A22 2.12591 0.00000 0.00000 0.00002 0.00002 2.12594 A23 2.12677 0.00002 0.00000 0.00012 0.00012 2.12689 A24 2.03050 -0.00002 0.00000 -0.00014 -0.00014 2.03036 D1 -3.14130 0.00002 0.00000 0.00057 0.00057 -3.14074 D2 -0.01818 0.00001 0.00000 0.00036 0.00036 -0.01782 D3 0.00339 0.00001 0.00000 0.00030 0.00030 0.00368 D4 3.12650 0.00000 0.00000 0.00010 0.00010 3.12660 D5 2.17198 0.00001 0.00000 0.00022 0.00022 2.17219 D6 0.10538 0.00000 0.00000 0.00014 0.00014 0.10552 D7 -2.00935 -0.00001 0.00000 0.00012 0.00012 -2.00923 D8 -0.98741 0.00001 0.00000 0.00003 0.00003 -0.98738 D9 -3.05400 0.00000 0.00000 -0.00005 -0.00005 -3.05406 D10 1.11445 -0.00001 0.00000 -0.00007 -0.00007 1.11438 D11 1.06835 0.00000 0.00000 -0.00145 -0.00145 1.06690 D12 -0.97610 -0.00001 0.00000 -0.00158 -0.00158 -0.97768 D13 -3.08651 -0.00002 0.00000 -0.00166 -0.00166 -3.08817 D14 -3.10442 0.00001 0.00000 -0.00137 -0.00137 -3.10579 D15 1.13431 0.00000 0.00000 -0.00149 -0.00149 1.13282 D16 -0.97610 -0.00001 0.00000 -0.00158 -0.00158 -0.97768 D17 -1.05997 0.00001 0.00000 -0.00124 -0.00124 -1.06121 D18 -3.10442 0.00001 0.00000 -0.00137 -0.00137 -3.10579 D19 1.06835 0.00000 0.00000 -0.00145 -0.00145 1.06690 D20 1.11445 -0.00001 0.00000 -0.00007 -0.00007 1.11438 D21 -2.00935 -0.00001 0.00000 0.00012 0.00012 -2.00923 D22 -3.05400 0.00000 0.00000 -0.00005 -0.00005 -3.05406 D23 0.10538 0.00000 0.00000 0.00014 0.00014 0.10552 D24 -0.98741 0.00001 0.00000 0.00003 0.00003 -0.98738 D25 2.17198 0.00001 0.00000 0.00022 0.00022 2.17219 D26 -0.01818 0.00001 0.00000 0.00036 0.00036 -0.01782 D27 3.12650 0.00000 0.00000 0.00010 0.00010 3.12660 D28 -3.14130 0.00002 0.00000 0.00057 0.00057 -3.14074 D29 0.00339 0.00001 0.00000 0.00030 0.00030 0.00368 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002871 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-1.028746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002189 2.821031 0.617844 2 1 0 -0.552458 2.629586 1.518096 3 1 0 0.479593 3.779833 0.547567 4 6 0 0.088431 1.929625 -0.346606 5 1 0 0.654263 2.157077 -1.234355 6 6 0 -0.539430 0.558162 -0.309080 7 1 0 -1.179551 0.425889 -1.177457 8 1 0 -1.157378 0.451436 0.574655 9 6 0 0.539430 -0.558162 -0.309080 10 1 0 1.157378 -0.451436 0.574655 11 1 0 1.179551 -0.425889 -1.177457 12 6 0 -0.088431 -1.929625 -0.346606 13 1 0 -0.654263 -2.157077 -1.234355 14 6 0 -0.002189 -2.821031 0.617844 15 1 0 0.552458 -2.629586 1.518096 16 1 0 -0.479593 -3.779833 0.547567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074587 0.000000 3 H 1.073384 1.824862 0.000000 4 C 1.316133 2.092318 2.091847 0.000000 5 H 2.072843 3.042273 2.416421 1.077033 0.000000 6 C 2.504619 2.762162 3.485888 1.508816 2.199447 7 H 3.218124 3.537730 4.120365 2.135255 2.522524 8 H 2.638455 2.449561 3.709263 2.141449 3.076325 9 C 3.544963 3.833084 4.422175 2.528615 2.870862 10 H 3.470643 3.647782 4.285296 2.767818 3.214029 11 H 3.892529 4.427391 4.599321 2.725675 2.636453 12 C 4.848413 4.947609 5.806901 3.863300 4.247450 13 H 5.351929 5.522544 6.301411 4.247450 4.508234 14 C 5.642064 5.551800 6.618796 4.848413 5.351929 15 H 5.551800 5.373987 6.482892 4.947609 5.522544 16 H 6.618796 6.482892 7.620275 5.806901 6.301411 6 7 8 9 10 6 C 0.000000 7 H 1.086890 0.000000 8 H 1.083623 1.752439 0.000000 9 C 1.552456 2.162714 2.163200 0.000000 10 H 2.163200 3.049727 2.484606 1.083623 0.000000 11 H 2.162714 2.508165 3.049727 1.086890 1.752439 12 C 2.528615 2.725675 2.767818 1.508816 2.141449 13 H 2.870862 2.636453 3.214029 2.199447 3.076325 14 C 3.544963 3.892529 3.470643 2.504619 2.638455 15 H 3.833084 4.427391 3.647782 2.762162 2.449561 16 H 4.422175 4.599321 4.285296 3.485888 3.709263 11 12 13 14 15 11 H 0.000000 12 C 2.135255 0.000000 13 H 2.522524 1.077033 0.000000 14 C 3.218124 1.316133 2.072843 0.000000 15 H 3.537730 2.092318 3.042273 1.074587 0.000000 16 H 4.120365 2.091847 2.416421 1.073384 1.824862 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 -0.051613 2.820560 0.617781 2 1 0 -0.602508 2.618572 1.518032 3 1 0 0.407418 3.788292 0.547504 4 6 0 0.051613 1.930960 -0.346669 5 1 0 0.613005 2.169163 -1.234418 6 6 0 -0.549977 0.547773 -0.309143 7 1 0 -1.187459 0.403316 -1.177521 8 1 0 -1.165777 0.429280 0.574592 9 6 0 0.549977 -0.547773 -0.309143 10 1 0 1.165777 -0.429280 0.574592 11 1 0 1.187459 -0.403316 -1.177521 12 6 0 -0.051613 -1.930960 -0.346669 13 1 0 -0.613005 -2.169163 -1.234418 14 6 0 0.051613 -2.820560 0.617781 15 1 0 0.602508 -2.618572 1.518032 16 1 0 -0.407418 -3.788292 0.547504 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4089986 1.4222192 1.3776156 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 213.2971572156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\anti_1_trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.692602363 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0018 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 0.000005895 -0.000026771 -0.000015635 2 1 -0.000007284 0.000003434 -0.000001462 3 1 0.000000373 -0.000001732 0.000000796 4 6 0.000008335 0.000029827 0.000001211 5 1 -0.000002825 0.000002429 -0.000003868 6 6 -0.000016845 -0.000017432 0.000017183 7 1 0.000007977 0.000007756 0.000002318 8 1 0.000000130 -0.000001066 -0.000000542 9 6 0.000016845 0.000017432 0.000017183 10 1 -0.000000130 0.000001066 -0.000000542 11 1 -0.000007977 -0.000007756 0.000002318 12 6 -0.000008335 -0.000029827 0.000001211 13 1 0.000002825 -0.000002429 -0.000003868 14 6 -0.000005895 0.000026771 -0.000015635 15 1 0.000007284 -0.000003434 -0.000001462 16 1 -0.000000373 0.000001732 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029827 RMS 0.000011309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028858 RMS 0.000006752 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.94D-08 DEPred=-1.03D-07 R= 7.72D-01 Trust test= 7.72D-01 RLast= 4.62D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00256 0.00651 0.00652 0.01717 0.01720 Eigenvalues --- 0.03190 0.03199 0.03199 0.03406 0.04203 Eigenvalues --- 0.04428 0.05347 0.05447 0.09083 0.09098 Eigenvalues --- 0.12679 0.12861 0.15432 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21740 0.21957 Eigenvalues --- 0.22000 0.22695 0.27441 0.30185 0.31480 Eigenvalues --- 0.35179 0.35407 0.35542 0.35558 0.36355 Eigenvalues --- 0.36366 0.36648 0.36657 0.36807 0.36817 Eigenvalues --- 0.62915 0.65447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.81422 0.18578 Iteration 1 RMS(Cart)= 0.00037386 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.29D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48713 -0.00003 -0.00001 -0.00002 -0.00003 2.48710 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85125 0.00001 -0.00003 0.00007 0.00003 2.85128 R6 2.05392 -0.00001 -0.00001 0.00000 -0.00001 2.05391 R7 2.04775 0.00000 0.00001 -0.00001 0.00000 2.04775 R8 2.93372 0.00000 0.00000 0.00000 0.00000 2.93372 R9 2.04775 0.00000 0.00001 -0.00001 0.00000 2.04775 R10 2.05392 -0.00001 -0.00001 0.00000 -0.00001 2.05391 R11 2.85125 0.00001 -0.00003 0.00007 0.00003 2.85128 R12 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R13 2.48713 -0.00003 -0.00001 -0.00002 -0.00003 2.48710 R14 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03036 0.00000 0.00003 -0.00004 -0.00001 2.03035 A2 2.12594 0.00000 0.00000 0.00001 0.00001 2.12594 A3 2.12689 0.00000 -0.00002 0.00003 0.00001 2.12689 A4 2.08909 0.00001 -0.00003 0.00006 0.00003 2.08912 A5 2.17748 -0.00001 -0.00002 -0.00002 -0.00004 2.17744 A6 2.01648 0.00001 0.00005 -0.00004 0.00001 2.01649 A7 1.91328 -0.00001 -0.00004 -0.00005 -0.00009 1.91319 A8 1.92528 0.00001 0.00004 0.00002 0.00005 1.92534 A9 1.94381 0.00000 0.00002 -0.00005 -0.00002 1.94379 A10 1.87941 0.00000 -0.00001 0.00004 0.00003 1.87944 A11 1.89840 0.00000 0.00002 -0.00004 -0.00002 1.89837 A12 1.90231 0.00000 -0.00003 0.00009 0.00005 1.90236 A13 1.90231 0.00000 -0.00003 0.00009 0.00005 1.90236 A14 1.89840 0.00000 0.00002 -0.00004 -0.00002 1.89837 A15 1.94381 0.00000 0.00002 -0.00005 -0.00002 1.94379 A16 1.87941 0.00000 -0.00001 0.00004 0.00003 1.87944 A17 1.92528 0.00001 0.00004 0.00002 0.00005 1.92534 A18 1.91328 -0.00001 -0.00004 -0.00005 -0.00009 1.91319 A19 2.01648 0.00001 0.00005 -0.00004 0.00001 2.01649 A20 2.17748 -0.00001 -0.00002 -0.00002 -0.00004 2.17744 A21 2.08909 0.00001 -0.00003 0.00006 0.00003 2.08912 A22 2.12594 0.00000 0.00000 0.00001 0.00001 2.12594 A23 2.12689 0.00000 -0.00002 0.00003 0.00001 2.12689 A24 2.03036 0.00000 0.00003 -0.00004 -0.00001 2.03035 D1 -3.14074 -0.00001 -0.00010 -0.00005 -0.00016 -3.14089 D2 -0.01782 -0.00001 -0.00007 -0.00007 -0.00013 -0.01795 D3 0.00368 0.00000 -0.00006 0.00003 -0.00003 0.00366 D4 3.12660 0.00000 -0.00002 0.00001 0.00000 3.12659 D5 2.17219 0.00000 -0.00004 0.00002 -0.00002 2.17217 D6 0.10552 0.00000 -0.00003 -0.00001 -0.00004 0.10548 D7 -2.00923 0.00000 -0.00002 -0.00010 -0.00012 -2.00936 D8 -0.98738 0.00000 -0.00001 0.00001 0.00000 -0.98738 D9 -3.05406 0.00000 0.00001 -0.00002 -0.00001 -3.05407 D10 1.11438 0.00000 0.00001 -0.00011 -0.00010 1.11428 D11 1.06690 0.00001 0.00027 0.00023 0.00050 1.06740 D12 -0.97768 0.00000 0.00029 0.00016 0.00045 -0.97723 D13 -3.08817 0.00001 0.00031 0.00028 0.00059 -3.08758 D14 -3.10579 0.00000 0.00025 0.00011 0.00036 -3.10543 D15 1.13282 -0.00001 0.00028 0.00003 0.00031 1.13313 D16 -0.97768 0.00000 0.00029 0.00016 0.00045 -0.97723 D17 -1.06121 0.00000 0.00023 0.00018 0.00041 -1.06080 D18 -3.10579 0.00000 0.00025 0.00011 0.00036 -3.10543 D19 1.06690 0.00001 0.00027 0.00023 0.00050 1.06740 D20 1.11438 0.00000 0.00001 -0.00011 -0.00010 1.11428 D21 -2.00923 0.00000 -0.00002 -0.00010 -0.00012 -2.00936 D22 -3.05406 0.00000 0.00001 -0.00002 -0.00001 -3.05407 D23 0.10552 0.00000 -0.00003 -0.00001 -0.00004 0.10548 D24 -0.98738 0.00000 -0.00001 0.00001 0.00000 -0.98738 D25 2.17219 0.00000 -0.00004 0.00002 -0.00002 2.17217 D26 -0.01782 -0.00001 -0.00007 -0.00007 -0.00013 -0.01795 D27 3.12660 0.00000 -0.00002 0.00001 0.00000 3.12659 D28 -3.14074 -0.00001 -0.00010 -0.00005 -0.00016 -3.14089 D29 0.00368 0.00000 -0.00006 0.00003 -0.00003 0.00366 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.056856D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5525 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3309 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8072 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8617 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.696 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7602 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.536 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6228 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3106 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3723 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6823 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7701 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9943 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9943 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7701 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3723 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6823 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3106 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6228 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.536 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7602 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.696 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8072 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8617 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3309 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9509 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0211 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2111 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1409 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.4576 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.0458 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1205 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.5727 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.9845 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8492 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1289 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.0167 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9392 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9487 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.9057 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -56.0167 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -60.803 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9487 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 61.1289 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8492 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1205 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.9845 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0458 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.5727 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.4576 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0211 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1409 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9509 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002189 2.821031 0.617844 2 1 0 -0.552458 2.629586 1.518096 3 1 0 0.479593 3.779833 0.547567 4 6 0 0.088431 1.929625 -0.346606 5 1 0 0.654263 2.157077 -1.234355 6 6 0 -0.539430 0.558162 -0.309080 7 1 0 -1.179551 0.425889 -1.177457 8 1 0 -1.157378 0.451436 0.574655 9 6 0 0.539430 -0.558162 -0.309080 10 1 0 1.157378 -0.451436 0.574655 11 1 0 1.179551 -0.425889 -1.177457 12 6 0 -0.088431 -1.929625 -0.346606 13 1 0 -0.654263 -2.157077 -1.234355 14 6 0 -0.002189 -2.821031 0.617844 15 1 0 0.552458 -2.629586 1.518096 16 1 0 -0.479593 -3.779833 0.547567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074587 0.000000 3 H 1.073384 1.824862 0.000000 4 C 1.316133 2.092318 2.091847 0.000000 5 H 2.072843 3.042273 2.416421 1.077033 0.000000 6 C 2.504619 2.762162 3.485888 1.508816 2.199447 7 H 3.218124 3.537730 4.120365 2.135255 2.522524 8 H 2.638455 2.449561 3.709263 2.141449 3.076325 9 C 3.544963 3.833084 4.422175 2.528615 2.870862 10 H 3.470643 3.647782 4.285296 2.767818 3.214029 11 H 3.892529 4.427391 4.599321 2.725675 2.636453 12 C 4.848413 4.947609 5.806901 3.863300 4.247450 13 H 5.351929 5.522544 6.301411 4.247450 4.508234 14 C 5.642064 5.551800 6.618796 4.848413 5.351929 15 H 5.551800 5.373987 6.482892 4.947609 5.522544 16 H 6.618796 6.482892 7.620275 5.806901 6.301411 6 7 8 9 10 6 C 0.000000 7 H 1.086890 0.000000 8 H 1.083623 1.752439 0.000000 9 C 1.552456 2.162714 2.163200 0.000000 10 H 2.163200 3.049727 2.484606 1.083623 0.000000 11 H 2.162714 2.508165 3.049727 1.086890 1.752439 12 C 2.528615 2.725675 2.767818 1.508816 2.141449 13 H 2.870862 2.636453 3.214029 2.199447 3.076325 14 C 3.544963 3.892529 3.470643 2.504619 2.638455 15 H 3.833084 4.427391 3.647782 2.762162 2.449561 16 H 4.422175 4.599321 4.285296 3.485888 3.709263 11 12 13 14 15 11 H 0.000000 12 C 2.135255 0.000000 13 H 2.522524 1.077033 0.000000 14 C 3.218124 1.316133 2.072843 0.000000 15 H 3.537730 2.092318 3.042273 1.074587 0.000000 16 H 4.120365 2.091847 2.416421 1.073384 1.824862 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 -0.051613 2.820560 0.617781 2 1 0 -0.602508 2.618572 1.518032 3 1 0 0.407418 3.788292 0.547504 4 6 0 0.051613 1.930960 -0.346669 5 1 0 0.613005 2.169163 -1.234418 6 6 0 -0.549977 0.547773 -0.309143 7 1 0 -1.187459 0.403316 -1.177521 8 1 0 -1.165777 0.429280 0.574592 9 6 0 0.549977 -0.547773 -0.309143 10 1 0 1.165777 -0.429280 0.574592 11 1 0 1.187459 -0.403316 -1.177521 12 6 0 -0.051613 -1.930960 -0.346669 13 1 0 -0.613005 -2.169163 -1.234418 14 6 0 0.051613 -2.820560 0.617781 15 1 0 0.602508 -2.618572 1.518032 16 1 0 -0.407418 -3.788292 0.547504 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4089986 1.4222192 1.3776156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15763 -1.09901 -1.05385 -0.97652 -0.86592 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59554 -0.54876 -0.51608 -0.50736 -0.48283 Alpha occ. eigenvalues -- -0.46334 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18366 0.19669 0.27886 0.29811 0.30482 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35885 0.36285 0.36849 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43974 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60497 0.60503 0.86229 0.89317 0.93990 Alpha virt. eigenvalues -- 0.94997 0.97509 0.99924 1.01454 1.01999 Alpha virt. eigenvalues -- 1.08622 1.10570 1.12082 1.12151 1.12708 Alpha virt. eigenvalues -- 1.16561 1.19381 1.28794 1.31661 1.34270 Alpha virt. eigenvalues -- 1.36628 1.38629 1.39101 1.41122 1.41351 Alpha virt. eigenvalues -- 1.45483 1.47136 1.62023 1.64191 1.73409 Alpha virt. eigenvalues -- 1.73435 1.79839 1.99833 2.14839 2.23394 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194356 0.399766 0.396082 0.545298 -0.040753 -0.079756 2 H 0.399766 0.468201 -0.021613 -0.054732 0.002314 -0.001868 3 H 0.396082 -0.021613 0.466456 -0.051324 -0.002133 0.002630 4 C 0.545298 -0.054732 -0.051324 5.269473 0.397884 0.272571 5 H -0.040753 0.002314 -0.002133 0.397884 0.460084 -0.040299 6 C -0.079756 -0.001868 0.002630 0.272571 -0.040299 5.464865 7 H 0.000965 0.000057 -0.000062 -0.048091 -0.000489 0.385495 8 H 0.001735 0.002200 0.000057 -0.047384 0.002135 0.389213 9 C 0.000818 0.000055 -0.000068 -0.081856 -0.000069 0.233694 10 H 0.000844 0.000055 -0.000009 0.000413 0.000191 -0.042671 11 H 0.000192 0.000004 0.000000 0.000342 0.001575 -0.050084 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081856 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000069 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000818 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000965 0.001735 0.000818 0.000844 0.000192 -0.000035 2 H 0.000057 0.002200 0.000055 0.000055 0.000004 -0.000002 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 C -0.048091 -0.047384 -0.081856 0.000413 0.000342 0.004569 5 H -0.000489 0.002135 -0.000069 0.000191 0.001575 -0.000063 6 C 0.385495 0.389213 0.233694 -0.042671 -0.050084 -0.081856 7 H 0.512164 -0.022517 -0.050084 0.003074 -0.000967 0.000342 8 H -0.022517 0.488049 -0.042671 -0.001119 0.003074 0.000413 9 C -0.050084 -0.042671 5.464865 0.389213 0.385495 0.272571 10 H 0.003074 -0.001119 0.389213 0.488049 -0.022517 -0.047384 11 H -0.000967 0.003074 0.385495 -0.022517 0.512164 -0.048091 12 C 0.000342 0.000413 0.272571 -0.047384 -0.048091 5.269473 13 H 0.001575 0.000191 -0.040299 0.002135 -0.000489 0.397884 14 C 0.000192 0.000844 -0.079756 0.001735 0.000965 0.545298 15 H 0.000004 0.000055 -0.001868 0.002200 0.000057 -0.054732 16 H 0.000000 -0.000009 0.002630 0.000057 -0.000062 -0.051324 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000069 0.000818 0.000055 -0.000068 7 H 0.001575 0.000192 0.000004 0.000000 8 H 0.000191 0.000844 0.000055 -0.000009 9 C -0.040299 -0.079756 -0.001868 0.002630 10 H 0.002135 0.001735 0.002200 0.000057 11 H -0.000489 0.000965 0.000057 -0.000062 12 C 0.397884 0.545298 -0.054732 -0.051324 13 H 0.460084 -0.040753 0.002314 -0.002133 14 C -0.040753 5.194356 0.399766 0.396082 15 H 0.002314 0.399766 0.468201 -0.021613 16 H -0.002133 0.396082 -0.021613 0.466456 Mulliken charges: 1 1 C -0.419511 2 H 0.205564 3 H 0.209983 4 C -0.207063 5 H 0.219620 6 C -0.452670 7 H 0.218341 8 H 0.225736 9 C -0.452670 10 H 0.225736 11 H 0.218341 12 C -0.207063 13 H 0.219620 14 C -0.419511 15 H 0.205564 16 H 0.209983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003963 4 C 0.012556 6 C -0.008593 9 C -0.008593 12 C 0.012556 14 C -0.003963 Electronic spatial extent (au): = 894.8933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7757 YY= -39.1234 ZZ= -37.1301 XY= 1.8411 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7659 YY= -0.1137 ZZ= 1.8796 XY= 1.8411 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0809 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5309 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6148 XYZ= -5.1205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3778 YYYY= -982.7389 ZZZZ= -120.6977 XXXY= 10.8310 XXXZ= 0.0000 YYYX= 48.9553 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1815 XXZZ= -33.6372 YYZZ= -185.2488 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9521 N-N= 2.132971572156D+02 E-N=-9.647748363673D+02 KE= 2.312827666201D+02 Symmetry A KE= 1.169397082713D+02 Symmetry B KE= 1.143430583488D+02 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||anti1 tr ial||0,1|C,0.0021890051,2.8210313158,0.6178442013|H,-0.5524581009,2.62 95861572,1.5180956121|H,0.4795927545,3.7798329739,0.5475670348|C,0.088 4305643,1.9296247556,-0.3466055878|H,0.6542632923,2.1570774823,-1.2343 550403|C,-0.5394300076,0.5581623492,-0.3090800017|H,-1.1795511349,0.42 58892712,-1.1774571472|H,-1.1573775427,0.4514356246,0.5746554189|C,0.5 394300076,-0.5581623492,-0.3090800017|H,1.1573775427,-0.4514356246,0.5 746554189|H,1.1795511349,-0.4258892712,-1.1774571472|C,-0.0884305643,- 1.9296247556,-0.3466055878|H,-0.6542632923,-2.1570774823,-1.2343550403 |C,-0.0021890051,-2.8210313158,0.6178442013|H,0.5524581009,-2.62958615 72,1.5180956121|H,-0.4795927545,-3.7798329739,0.5475670348||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=1.992e-009|RMSF=1.131e-0 05|Dipole=0.,0.,-0.0795109|Quadrupole=-1.2602836,-0.1371683,1.3974519, 1.3912381,0.,0.|PG=C02 [X(C6H10)]||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 17 15:07:09 2015.