Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5400. 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_1.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_1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57314 1.66067 0.99597 H 0.62095 2.47231 1.69704 H 1.2956 0.87936 1.1251 C -0.33968 1.63172 0.04874 H -1.04841 2.44027 -0.01593 C -0.5125 0.574 -1.0221 H -0.45473 1.07592 -1.98529 H -1.51596 0.16233 -0.95813 C 0.5125 -0.574 -1.0221 H 1.51596 -0.16233 -0.95813 H 0.45473 -1.07592 -1.98529 C 0.33968 -1.63172 0.04874 H 1.04841 -2.44027 -0.01593 C -0.57314 -1.66067 0.99597 H -0.62095 -2.47231 1.69704 H -1.2956 -0.87936 1.1251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 estimate D2E/DX2 ! ! R2 R(1,3) 1.072 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0771 estimate D2E/DX2 ! ! R5 R(4,6) 1.515 estimate D2E/DX2 ! ! R6 R(6,7) 1.0876 estimate D2E/DX2 ! ! R7 R(6,8) 1.0865 estimate D2E/DX2 ! ! R8 R(6,9) 1.539 estimate D2E/DX2 ! ! R9 R(9,10) 1.0865 estimate D2E/DX2 ! ! R10 R(9,11) 1.0876 estimate D2E/DX2 ! ! R11 R(9,12) 1.515 estimate D2E/DX2 ! ! R12 R(12,13) 1.0771 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0736 estimate D2E/DX2 ! ! R15 R(14,16) 1.072 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2544 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1738 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.5646 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8931 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1077 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9892 estimate D2E/DX2 ! ! A7 A(4,6,7) 107.3193 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.1627 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.4108 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0244 estimate D2E/DX2 ! ! A11 A(7,6,9) 107.9901 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.419 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.419 estimate D2E/DX2 ! ! A14 A(6,9,11) 107.9901 estimate D2E/DX2 ! ! A15 A(6,9,12) 116.4108 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.0244 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1627 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.3193 estimate D2E/DX2 ! ! A19 A(9,12,13) 113.9892 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1077 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8931 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.1738 estimate D2E/DX2 ! ! A23 A(12,14,16) 122.5646 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2544 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0917 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 178.6844 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 178.892 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -2.332 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -122.6634 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 122.8497 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.5929 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 56.1637 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -58.3232 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 177.2342 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -48.5292 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -163.5041 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 75.7823 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 72.1844 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -42.7904 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -163.5041 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -172.8407 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 72.1844 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -48.5292 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 177.2342 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -1.5929 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -58.3232 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 122.8497 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 56.1637 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -122.6634 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 178.6844 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -2.332 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0917 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 178.892 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 0.573144 1.660671 0.995965 2 1 0 0.620947 2.472305 1.697044 3 1 0 1.295605 0.879357 1.125102 4 6 0 -0.339683 1.631722 0.048745 5 1 0 -1.048411 2.440270 -0.015934 6 6 0 -0.512499 0.574001 -1.022104 7 1 0 -0.454731 1.075916 -1.985286 8 1 0 -1.515958 0.162329 -0.958126 9 6 0 0.512499 -0.574001 -1.022104 10 1 0 1.515958 -0.162329 -0.958126 11 1 0 0.454731 -1.075916 -1.985286 12 6 0 0.339683 -1.631722 0.048745 13 1 0 1.048411 -2.440270 -0.015934 14 6 0 -0.573144 -1.660671 0.995965 15 1 0 -0.620947 -2.472305 1.697044 16 1 0 -1.295605 -0.879357 1.125102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073567 0.000000 3 H 1.071950 1.822022 0.000000 4 C 1.315795 2.084774 2.097323 0.000000 5 H 2.064256 2.392087 3.038556 1.077139 0.000000 6 C 2.536154 3.504572 2.823646 1.515043 2.186902 7 H 3.207230 4.082468 3.574469 2.111738 2.468251 8 H 3.229218 4.117315 3.571954 2.134603 2.509052 9 C 3.011651 4.084790 2.708505 2.595794 3.540430 10 H 2.833849 3.846072 2.339553 2.770526 3.773226 11 H 4.048554 5.116352 3.768909 3.478459 4.301319 12 C 3.433887 4.431595 2.894452 3.333407 4.302570 13 H 4.250593 5.220193 3.518948 4.302570 5.311905 14 C 3.513586 4.358768 3.156048 3.433887 4.250593 15 H 4.358768 5.098183 3.903067 4.431595 5.220193 16 H 3.156048 3.903067 3.131683 2.894452 3.518948 6 7 8 9 10 6 C 0.000000 7 H 1.087647 0.000000 8 H 1.086507 1.736635 0.000000 9 C 1.539003 2.141373 2.158914 0.000000 10 H 2.158914 2.543997 3.049248 1.086507 0.000000 11 H 2.141373 2.336129 2.543997 1.087647 1.736635 12 C 2.595794 3.478459 2.770526 1.515043 2.134603 13 H 3.540430 4.301319 3.773226 2.186902 2.509052 14 C 3.011651 4.048554 2.833849 2.536154 3.229218 15 H 4.084790 5.116352 3.846072 3.504572 4.117315 16 H 2.708505 3.768909 2.339553 2.823646 3.571954 11 12 13 14 15 11 H 0.000000 12 C 2.111738 0.000000 13 H 2.468251 1.077139 0.000000 14 C 3.207230 1.315795 2.064256 0.000000 15 H 4.082468 2.084774 2.392087 1.073567 0.000000 16 H 3.574469 2.097323 3.038556 1.071950 1.822022 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 -0.527882 1.675608 -0.996033 2 1 0 -0.553650 2.488240 -1.697112 3 1 0 -1.271272 0.914181 -1.125170 4 6 0 0.383824 1.621907 -0.048813 5 1 0 1.114225 2.410930 0.015866 6 6 0 0.527882 0.559887 1.022036 7 1 0 0.483751 1.063184 1.985218 8 1 0 1.519804 0.121144 0.958058 9 6 0 -0.527882 -0.559887 1.022036 10 1 0 -1.519804 -0.121144 0.958058 11 1 0 -0.483751 -1.063184 1.985218 12 6 0 -0.383824 -1.621907 -0.048813 13 1 0 -1.114225 -2.410930 0.015866 14 6 0 0.527882 -1.675608 -0.996033 15 1 0 0.553650 -2.488240 -1.697112 16 1 0 1.271272 -0.914181 -1.125170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942338 2.5963999 2.1656394 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 223.7647748507 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= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (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) = -231.687716054 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17049 -11.16869 -11.16844 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04286 -0.97398 -0.88529 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65807 -0.64874 -0.59783 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49746 -0.47435 Alpha occ. eigenvalues -- -0.45871 -0.36995 -0.34768 Alpha virt. eigenvalues -- 0.19447 0.19973 0.26775 0.29714 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34367 0.36159 0.36916 0.38836 Alpha virt. eigenvalues -- 0.39060 0.39235 0.40777 0.51497 0.52361 Alpha virt. eigenvalues -- 0.58872 0.64709 0.85306 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94938 0.99227 1.03973 1.05953 1.07816 Alpha virt. eigenvalues -- 1.09180 1.09407 1.11296 1.11756 1.15048 Alpha virt. eigenvalues -- 1.19446 1.21599 1.33703 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37471 1.38144 1.40899 1.42917 1.43971 Alpha virt. eigenvalues -- 1.44883 1.48459 1.51475 1.63179 1.65930 Alpha virt. eigenvalues -- 1.70901 1.78137 1.99487 2.04429 2.26755 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202866 0.397001 0.396641 0.548270 -0.044967 -0.069806 2 H 0.397001 0.468726 -0.021469 -0.052360 -0.002727 0.002537 3 H 0.396641 -0.021469 0.455051 -0.049623 0.002265 -0.002904 4 C 0.548270 -0.052360 -0.049623 5.255798 0.403805 0.268339 5 H -0.044967 -0.002727 0.002265 0.403805 0.465888 -0.042417 6 C -0.069806 0.002537 -0.002904 0.268339 -0.042417 5.429674 7 H 0.001056 -0.000058 0.000025 -0.050657 -0.000821 0.390268 8 H 0.000875 -0.000053 0.000042 -0.048597 -0.000358 0.382919 9 C -0.003158 0.000014 -0.001317 -0.072137 0.002273 0.257258 10 H 0.002150 -0.000044 0.000038 -0.002282 0.000023 -0.042165 11 H -0.000034 0.000000 0.000093 0.003275 -0.000028 -0.041998 12 C -0.001531 0.000007 0.001306 0.003944 -0.000068 -0.072137 13 H 0.000024 0.000000 0.000027 -0.000068 0.000000 0.002273 14 C -0.002597 0.000034 0.001270 -0.001531 0.000024 -0.003158 15 H 0.000034 0.000000 0.000010 0.000007 0.000000 0.000014 16 H 0.001270 0.000010 0.000022 0.001306 0.000027 -0.001317 7 8 9 10 11 12 1 C 0.001056 0.000875 -0.003158 0.002150 -0.000034 -0.001531 2 H -0.000058 -0.000053 0.000014 -0.000044 0.000000 0.000007 3 H 0.000025 0.000042 -0.001317 0.000038 0.000093 0.001306 4 C -0.050657 -0.048597 -0.072137 -0.002282 0.003275 0.003944 5 H -0.000821 -0.000358 0.002273 0.000023 -0.000028 -0.000068 6 C 0.390268 0.382919 0.257258 -0.042165 -0.041998 -0.072137 7 H 0.506719 -0.028476 -0.041998 -0.001063 -0.003298 0.003275 8 H -0.028476 0.509633 -0.042165 0.003378 -0.001063 -0.002282 9 C -0.041998 -0.042165 5.429674 0.382919 0.390268 0.268339 10 H -0.001063 0.003378 0.382919 0.509633 -0.028476 -0.048597 11 H -0.003298 -0.001063 0.390268 -0.028476 0.506719 -0.050657 12 C 0.003275 -0.002282 0.268339 -0.048597 -0.050657 5.255798 13 H -0.000028 0.000023 -0.042417 -0.000358 -0.000821 0.403805 14 C -0.000034 0.002150 -0.069806 0.000875 0.001056 0.548270 15 H 0.000000 -0.000044 0.002537 -0.000053 -0.000058 -0.052360 16 H 0.000093 0.000038 -0.002904 0.000042 0.000025 -0.049623 13 14 15 16 1 C 0.000024 -0.002597 0.000034 0.001270 2 H 0.000000 0.000034 0.000000 0.000010 3 H 0.000027 0.001270 0.000010 0.000022 4 C -0.000068 -0.001531 0.000007 0.001306 5 H 0.000000 0.000024 0.000000 0.000027 6 C 0.002273 -0.003158 0.000014 -0.001317 7 H -0.000028 -0.000034 0.000000 0.000093 8 H 0.000023 0.002150 -0.000044 0.000038 9 C -0.042417 -0.069806 0.002537 -0.002904 10 H -0.000358 0.000875 -0.000053 0.000042 11 H -0.000821 0.001056 -0.000058 0.000025 12 C 0.403805 0.548270 -0.052360 -0.049623 13 H 0.465888 -0.044967 -0.002727 0.002265 14 C -0.044967 5.202866 0.397001 0.396641 15 H -0.002727 0.397001 0.468726 -0.021469 16 H 0.002265 0.396641 -0.021469 0.455051 Mulliken charges: 1 1 C -0.428093 2 H 0.208380 3 H 0.218523 4 C -0.207490 5 H 0.217083 6 C -0.457381 7 H 0.224997 8 H 0.223981 9 C -0.457381 10 H 0.223981 11 H 0.224997 12 C -0.207490 13 H 0.217083 14 C -0.428093 15 H 0.208380 16 H 0.218523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001190 4 C 0.009593 6 C -0.008403 9 C -0.008403 12 C 0.009593 14 C -0.001190 Electronic spatial extent (au): = 654.9938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3800 YY= -38.8126 ZZ= -38.4505 XY= 2.1474 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1677 YY= -0.2649 ZZ= 0.0972 XY= 2.1474 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3614 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3726 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1769 XYZ= 3.1869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.3103 YYYY= -517.5770 ZZZZ= -243.2243 XXXY= -0.4056 XXXZ= 0.0000 YYYX= 14.6681 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2383 XXZZ= -63.6979 YYZZ= -117.1842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7827 N-N= 2.237647748507D+02 E-N=-9.857873378811D+02 KE= 2.312699651495D+02 Symmetry A KE= 1.167390122374D+02 Symmetry B KE= 1.145309529121D+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 0.000014770 0.000011834 0.000019910 2 1 -0.000000431 -0.000002142 -0.000001100 3 1 -0.000004178 0.000000915 -0.000000719 4 6 -0.000031608 -0.000097799 -0.000103936 5 1 0.000005946 0.000007307 0.000011177 6 6 -0.000044816 0.000223890 0.000082795 7 1 -0.000008315 0.000006710 -0.000005968 8 1 0.000006130 -0.000022854 -0.000002160 9 6 0.000044816 -0.000223890 0.000082795 10 1 -0.000006130 0.000022854 -0.000002160 11 1 0.000008315 -0.000006710 -0.000005968 12 6 0.000031608 0.000097799 -0.000103936 13 1 -0.000005946 -0.000007307 0.000011177 14 6 -0.000014770 -0.000011834 0.000019910 15 1 0.000000431 0.000002142 -0.000001100 16 1 0.000004178 -0.000000915 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223890 RMS 0.000058475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137003 RMS 0.000026550 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 --- 0.00250 0.00567 0.00567 0.01676 0.01676 Eigenvalues --- 0.03203 0.03203 0.03203 0.03203 0.03623 Eigenvalues --- 0.03623 0.05282 0.05282 0.09944 0.09944 Eigenvalues --- 0.13229 0.13229 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28607 0.30849 0.30849 Eigenvalues --- 0.35086 0.35086 0.35219 0.35219 0.36342 Eigenvalues --- 0.36342 0.36783 0.36783 0.36985 0.36985 Eigenvalues --- 0.62991 0.62991 RFO step: Lambda=-1.94554188D-07 EMin= 2.50018923D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055425 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.74D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02874 R2 2.02569 0.00000 0.00000 -0.00001 -0.00001 2.02568 R3 2.48649 0.00002 0.00000 0.00003 0.00003 2.48652 R4 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R5 2.86302 -0.00011 0.00000 -0.00036 -0.00036 2.86266 R6 2.05535 0.00001 0.00000 0.00002 0.00002 2.05538 R7 2.05320 0.00000 0.00000 0.00001 0.00001 2.05321 R8 2.90829 0.00014 0.00000 0.00048 0.00048 2.90877 R9 2.05320 0.00000 0.00000 0.00001 0.00001 2.05321 R10 2.05535 0.00001 0.00000 0.00002 0.00002 2.05538 R11 2.86302 -0.00011 0.00000 -0.00036 -0.00036 2.86266 R12 2.03550 0.00000 0.00000 0.00000 0.00000 2.03550 R13 2.48649 0.00002 0.00000 0.00003 0.00003 2.48652 R14 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02874 R15 2.02569 0.00000 0.00000 -0.00001 -0.00001 2.02568 A1 2.02902 0.00000 0.00000 0.00001 0.00001 2.02903 A2 2.11488 0.00000 0.00000 0.00001 0.00001 2.11489 A3 2.13916 0.00000 0.00000 -0.00002 -0.00002 2.13914 A4 2.07508 -0.00002 0.00000 -0.00011 -0.00011 2.07497 A5 2.21845 0.00001 0.00000 0.00003 0.00003 2.21848 A6 1.98949 0.00001 0.00000 0.00008 0.00008 1.98956 A7 1.87307 0.00000 0.00000 0.00008 0.00008 1.87316 A8 1.90525 0.00001 0.00000 0.00003 0.00003 1.90528 A9 2.03175 0.00000 0.00000 0.00002 0.00002 2.03177 A10 1.85048 0.00000 0.00000 0.00000 0.00000 1.85048 A11 1.88478 0.00001 0.00000 0.00015 0.00015 1.88493 A12 1.90972 -0.00002 0.00000 -0.00027 -0.00027 1.90945 A13 1.90972 -0.00002 0.00000 -0.00027 -0.00027 1.90945 A14 1.88478 0.00001 0.00000 0.00015 0.00015 1.88493 A15 2.03175 0.00000 0.00000 0.00002 0.00002 2.03177 A16 1.85048 0.00000 0.00000 0.00000 0.00000 1.85048 A17 1.90525 0.00001 0.00000 0.00003 0.00003 1.90528 A18 1.87307 0.00000 0.00000 0.00008 0.00008 1.87316 A19 1.98949 0.00001 0.00000 0.00008 0.00008 1.98956 A20 2.21845 0.00001 0.00000 0.00003 0.00003 2.21848 A21 2.07508 -0.00002 0.00000 -0.00011 -0.00011 2.07497 A22 2.11488 0.00000 0.00000 0.00001 0.00001 2.11489 A23 2.13916 0.00000 0.00000 -0.00002 -0.00002 2.13914 A24 2.02902 0.00000 0.00000 0.00001 0.00001 2.02903 D1 -0.00160 0.00000 0.00000 0.00002 0.00002 -0.00158 D2 3.11863 0.00000 0.00000 0.00001 0.00001 3.11864 D3 3.12225 0.00000 0.00000 -0.00004 -0.00004 3.12221 D4 -0.04070 0.00000 0.00000 -0.00005 -0.00005 -0.04075 D5 -2.14088 0.00000 0.00000 -0.00016 -0.00016 -2.14104 D6 2.14413 -0.00001 0.00000 -0.00022 -0.00022 2.14391 D7 -0.02780 0.00001 0.00000 0.00011 0.00011 -0.02769 D8 0.98024 0.00000 0.00000 -0.00017 -0.00017 0.98007 D9 -1.01793 -0.00001 0.00000 -0.00023 -0.00023 -1.01816 D10 3.09332 0.00001 0.00000 0.00010 0.00010 3.09342 D11 -0.84699 -0.00001 0.00000 -0.00064 -0.00064 -0.84764 D12 -2.85368 0.00000 0.00000 -0.00059 -0.00059 -2.85427 D13 1.32265 -0.00001 0.00000 -0.00082 -0.00082 1.32183 D14 1.25986 0.00000 0.00000 -0.00041 -0.00041 1.25944 D15 -0.74683 0.00001 0.00000 -0.00035 -0.00035 -0.74719 D16 -2.85368 0.00000 0.00000 -0.00059 -0.00059 -2.85427 D17 -3.01664 0.00000 0.00000 -0.00047 -0.00047 -3.01711 D18 1.25986 0.00000 0.00000 -0.00041 -0.00041 1.25944 D19 -0.84699 -0.00001 0.00000 -0.00064 -0.00064 -0.84764 D20 3.09332 0.00001 0.00000 0.00010 0.00010 3.09342 D21 -0.02780 0.00001 0.00000 0.00011 0.00011 -0.02769 D22 -1.01793 -0.00001 0.00000 -0.00023 -0.00023 -1.01816 D23 2.14413 -0.00001 0.00000 -0.00022 -0.00022 2.14391 D24 0.98024 0.00000 0.00000 -0.00017 -0.00017 0.98007 D25 -2.14088 0.00000 0.00000 -0.00016 -0.00016 -2.14104 D26 3.11863 0.00000 0.00000 0.00001 0.00001 3.11864 D27 -0.04070 0.00000 0.00000 -0.00005 -0.00005 -0.04075 D28 -0.00160 0.00000 0.00000 0.00002 0.00002 -0.00158 D29 3.12225 0.00000 0.00000 -0.00004 -0.00004 3.12221 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-9.727792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.072 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.515 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0876 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,9) 1.539 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0876 -DE/DX = 0.0 ! ! R11 R(9,12) 1.515 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,16) 1.072 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2544 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1738 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.5646 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8931 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1077 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9892 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.3193 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.1627 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4108 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0244 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.9901 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.419 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.419 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.9901 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4108 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0244 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1627 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.3193 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9892 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1077 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8931 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1738 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5646 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2544 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0917 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.6844 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.892 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -2.332 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.6634 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8497 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5929 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.1637 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -58.3232 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2342 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -48.5292 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -163.5041 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7823 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1844 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -42.7904 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -163.5041 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -172.8407 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1844 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -48.5292 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2342 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5929 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -58.3232 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8497 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.1637 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.6634 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.6844 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -2.332 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0917 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573144 1.660671 0.995965 2 1 0 0.620947 2.472305 1.697044 3 1 0 1.295605 0.879357 1.125102 4 6 0 -0.339683 1.631722 0.048745 5 1 0 -1.048411 2.440270 -0.015934 6 6 0 -0.512499 0.574001 -1.022104 7 1 0 -0.454731 1.075916 -1.985286 8 1 0 -1.515958 0.162329 -0.958126 9 6 0 0.512499 -0.574001 -1.022104 10 1 0 1.515958 -0.162329 -0.958126 11 1 0 0.454731 -1.075916 -1.985286 12 6 0 0.339683 -1.631722 0.048745 13 1 0 1.048411 -2.440270 -0.015934 14 6 0 -0.573144 -1.660671 0.995965 15 1 0 -0.620947 -2.472305 1.697044 16 1 0 -1.295605 -0.879357 1.125102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073567 0.000000 3 H 1.071950 1.822022 0.000000 4 C 1.315795 2.084774 2.097323 0.000000 5 H 2.064256 2.392087 3.038556 1.077139 0.000000 6 C 2.536154 3.504572 2.823646 1.515043 2.186902 7 H 3.207230 4.082468 3.574469 2.111738 2.468251 8 H 3.229218 4.117315 3.571954 2.134603 2.509052 9 C 3.011651 4.084790 2.708505 2.595794 3.540430 10 H 2.833849 3.846072 2.339553 2.770526 3.773226 11 H 4.048554 5.116352 3.768909 3.478459 4.301319 12 C 3.433887 4.431595 2.894452 3.333407 4.302570 13 H 4.250593 5.220193 3.518948 4.302570 5.311905 14 C 3.513586 4.358768 3.156048 3.433887 4.250593 15 H 4.358768 5.098183 3.903067 4.431595 5.220193 16 H 3.156048 3.903067 3.131683 2.894452 3.518948 6 7 8 9 10 6 C 0.000000 7 H 1.087647 0.000000 8 H 1.086507 1.736635 0.000000 9 C 1.539003 2.141373 2.158914 0.000000 10 H 2.158914 2.543997 3.049248 1.086507 0.000000 11 H 2.141373 2.336129 2.543997 1.087647 1.736635 12 C 2.595794 3.478459 2.770526 1.515043 2.134603 13 H 3.540430 4.301319 3.773226 2.186902 2.509052 14 C 3.011651 4.048554 2.833849 2.536154 3.229218 15 H 4.084790 5.116352 3.846072 3.504572 4.117315 16 H 2.708505 3.768909 2.339553 2.823646 3.571954 11 12 13 14 15 11 H 0.000000 12 C 2.111738 0.000000 13 H 2.468251 1.077139 0.000000 14 C 3.207230 1.315795 2.064256 0.000000 15 H 4.082468 2.084774 2.392087 1.073567 0.000000 16 H 3.574469 2.097323 3.038556 1.071950 1.822022 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 -0.527882 1.675608 -0.996033 2 1 0 -0.553650 2.488240 -1.697112 3 1 0 -1.271272 0.914181 -1.125170 4 6 0 0.383824 1.621907 -0.048813 5 1 0 1.114225 2.410930 0.015866 6 6 0 0.527882 0.559887 1.022036 7 1 0 0.483751 1.063184 1.985218 8 1 0 1.519804 0.121144 0.958058 9 6 0 -0.527882 -0.559887 1.022036 10 1 0 -1.519804 -0.121144 0.958058 11 1 0 -0.483751 -1.063184 1.985218 12 6 0 -0.383824 -1.621907 -0.048813 13 1 0 -1.114225 -2.410930 0.015866 14 6 0 0.527882 -1.675608 -0.996033 15 1 0 0.553650 -2.488240 -1.697112 16 1 0 1.271272 -0.914181 -1.125170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942338 2.5963999 2.1656394 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_1 ||0,1|C,0.57314366,1.66067106,0.99596514|H,0.62094749,2.47230509,1.697 04412|H,1.29560464,0.87935707,1.12510235|C,-0.3396831,1.63172202,0.048 74492|H,-1.04841109,2.44027002,-0.01593428|C,-0.51249884,0.57400098,-1 .02210408|H,-0.45473061,1.07591594,-1.98528609|H,-1.51595785,0.1623289 8,-0.95812631|C,0.51249884,-0.57400098,-1.02210408|H,1.51595785,-0.162 32898,-0.95812631|H,0.45473061,-1.07591594,-1.98528609|C,0.3396831,-1. 63172202,0.04874492|H,1.04841109,-2.44027002,-0.01593428|C,-0.57314366 ,-1.66067106,0.99596514|H,-0.62094749,-2.47230509,1.69704412|H,-1.2956 0464,-0.87935707,1.12510235||Version=EM64W-G09RevD.01|State=1-A|HF=-23 1.6877161|RMSD=5.073e-009|RMSF=5.848e-005|Dipole=0.,0.,-0.1792841|Quad rupole=0.0378569,-0.1101191,0.0722622,-1.6029246,0.,0.|PG=C02 [X(C6H10 )]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS 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 18:34:19 2015.