Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti1 optimisa tion\anti1 optimisation redone.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 optimisation redone ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00217 2.82136 0.61742 H -0.55272 2.6303 1.5176 H 0.47964 3.78012 0.54689 C 0.08856 1.92962 -0.34668 H 0.6547 2.15662 -1.23434 C -0.5394 0.55819 -0.30867 H -1.17983 0.426 -1.17682 H -1.1571 0.45176 0.57528 C 0.5394 -0.55819 -0.30867 H 1.1571 -0.45176 0.57528 H 1.17983 -0.426 -1.17682 C -0.08856 -1.92962 -0.34668 H -0.6547 -2.15662 -1.23434 C -0.00217 -2.82136 0.61742 H -0.47964 -3.78012 0.54689 H 0.55272 -2.6303 1.5176 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) 1.5088 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) 1.5525 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) 1.5088 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) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3307 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8076 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8615 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6985 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7558 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5376 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.6124 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.3082 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3712 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6826 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7837 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9947 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.9947 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7837 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3712 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6826 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3082 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6124 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5376 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7558 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6985 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8615 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8076 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3307 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9445 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0257 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2204 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1393 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 124.4223 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 6.018 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -115.1464 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -56.6185 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -175.0228 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 63.8128 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 61.1719 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -55.9819 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -176.8996 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -177.9103 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 64.9359 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -55.9819 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.7565 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -177.9103 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 61.1719 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 63.8128 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -115.1464 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -175.0228 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.018 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -56.6185 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 124.4223 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.1393 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -1.0257 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.2204 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9445 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 0.002165 2.821365 0.617415 2 1 0 -0.552716 2.630301 1.517598 3 1 0 0.479635 3.780116 0.546887 4 6 0 0.088561 1.929618 -0.346678 5 1 0 0.654704 2.156617 -1.234340 6 6 0 -0.539401 0.558194 -0.308667 7 1 0 -1.179828 0.426005 -1.176824 8 1 0 -1.157101 0.451757 0.575277 9 6 0 0.539401 -0.558194 -0.308667 10 1 0 1.157101 -0.451757 0.575277 11 1 0 1.179828 -0.426005 -1.176824 12 6 0 -0.088561 -1.929618 -0.346678 13 1 0 -0.654704 -2.156617 -1.234340 14 6 0 -0.002165 -2.821365 0.617415 15 1 0 -0.479635 -3.780116 0.546887 16 1 0 0.552716 -2.630301 1.517598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073385 1.824857 0.000000 4 C 1.316113 2.092300 2.091827 0.000000 5 H 2.072847 3.042269 2.416437 1.077028 0.000000 6 C 2.504569 2.762073 3.485855 1.508836 2.199480 7 H 3.217787 3.537245 4.120080 2.135136 2.522664 8 H 2.638317 2.449348 3.709135 2.141436 3.076345 9 C 3.545091 3.833336 4.422271 2.528618 2.870603 10 H 3.471164 3.648359 4.285850 2.768163 3.214146 11 H 3.892505 4.427485 4.599228 2.725613 2.636095 12 C 4.848664 4.948113 5.807096 3.863298 4.247082 13 H 5.351708 5.522513 6.301134 4.247082 4.507608 14 C 5.642732 5.552846 6.619415 4.848664 5.351708 15 H 6.619415 6.483908 7.620847 5.807096 6.301134 16 H 5.552846 5.375492 6.483908 4.948113 5.522513 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083623 1.752438 0.000000 9 C 1.552461 2.162890 2.163210 0.000000 10 H 2.163210 3.049846 2.484324 1.083623 0.000000 11 H 2.162890 2.508764 3.049846 1.086884 1.752438 12 C 2.528618 2.725613 2.768163 1.508836 2.141436 13 H 2.870603 2.636095 3.214146 2.199480 3.076345 14 C 3.545091 3.892505 3.471164 2.504569 2.638317 15 H 4.422271 4.599228 4.285850 3.485855 3.709135 16 H 3.833336 4.427485 3.648359 2.762073 2.449348 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 H 2.522664 1.077028 0.000000 14 C 3.217787 1.316113 2.072847 0.000000 15 H 4.120080 2.091827 2.416437 1.073385 0.000000 16 H 3.537245 2.092300 3.042269 1.074583 1.824857 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 -0.051703 2.820892 0.617371 2 1 0 -0.602835 2.619269 1.517554 3 1 0 0.407375 3.788584 0.546843 4 6 0 0.051703 1.930957 -0.346722 5 1 0 0.613409 2.168724 -1.234384 6 6 0 -0.549960 0.547793 -0.308711 7 1 0 -1.187747 0.403401 -1.176868 8 1 0 -1.165515 0.429582 0.575233 9 6 0 0.549960 -0.547793 -0.308711 10 1 0 1.165515 -0.429582 0.575233 11 1 0 1.187747 -0.403401 -1.176868 12 6 0 -0.051703 -1.930957 -0.346722 13 1 0 -0.613409 -2.168724 -1.234384 14 6 0 0.051703 -2.820892 0.617371 15 1 0 -0.407375 -3.788584 0.546843 16 1 0 0.602835 -2.619269 1.517554 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4157579 1.4219963 1.3775023 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 213.2960162413 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 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) = -231.692602348 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 -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66085 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59557 -0.54877 -0.51606 -0.50737 -0.48285 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35883 0.36286 0.36853 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43976 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86231 0.89315 0.93990 Alpha virt. eigenvalues -- 0.95001 0.97509 0.99923 1.01453 1.02000 Alpha virt. eigenvalues -- 1.08622 1.10572 1.12083 1.12152 1.12706 Alpha virt. eigenvalues -- 1.16554 1.19382 1.28794 1.31666 1.34270 Alpha virt. eigenvalues -- 1.36631 1.38630 1.39103 1.41125 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47150 1.62022 1.64193 1.73393 Alpha virt. eigenvalues -- 1.73434 1.79825 1.99836 2.14840 2.23386 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194368 0.399770 0.396081 0.545294 -0.040750 -0.079771 2 H 0.399770 0.468201 -0.021613 -0.054732 0.002314 -0.001870 3 H 0.396081 -0.021613 0.466465 -0.051327 -0.002132 0.002631 4 C 0.545294 -0.054732 -0.051327 5.269498 0.397886 0.272566 5 H -0.040750 0.002314 -0.002132 0.397886 0.460072 -0.040295 6 C -0.079771 -0.001870 0.002631 0.272566 -0.040295 5.464826 7 H 0.000964 0.000058 -0.000062 -0.048115 -0.000487 0.385497 8 H 0.001736 0.002200 0.000057 -0.047387 0.002134 0.389216 9 C 0.000822 0.000055 -0.000068 -0.081846 -0.000071 0.233712 10 H 0.000842 0.000054 -0.000009 0.000415 0.000191 -0.042666 11 H 0.000192 0.000004 0.000000 0.000337 0.001577 -0.050058 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081846 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000071 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000822 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.000964 0.001736 0.000822 0.000842 0.000192 -0.000035 2 H 0.000058 0.002200 0.000055 0.000054 0.000004 -0.000002 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 C -0.048115 -0.047387 -0.081846 0.000415 0.000337 0.004569 5 H -0.000487 0.002134 -0.000071 0.000191 0.001577 -0.000063 6 C 0.385497 0.389216 0.233712 -0.042666 -0.050058 -0.081846 7 H 0.512151 -0.022518 -0.050058 0.003073 -0.000963 0.000337 8 H -0.022518 0.488047 -0.042666 -0.001121 0.003073 0.000415 9 C -0.050058 -0.042666 5.464826 0.389216 0.385497 0.272566 10 H 0.003073 -0.001121 0.389216 0.488047 -0.022518 -0.047387 11 H -0.000963 0.003073 0.385497 -0.022518 0.512151 -0.048115 12 C 0.000337 0.000415 0.272566 -0.047387 -0.048115 5.269498 13 H 0.001577 0.000191 -0.040295 0.002134 -0.000487 0.397886 14 C 0.000192 0.000842 -0.079771 0.001736 0.000964 0.545294 15 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 -0.051327 16 H 0.000004 0.000054 -0.001870 0.002200 0.000058 -0.054732 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 0.000001 -0.000002 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000071 0.000822 -0.000068 0.000055 7 H 0.001577 0.000192 0.000000 0.000004 8 H 0.000191 0.000842 -0.000009 0.000054 9 C -0.040295 -0.079771 0.002631 -0.001870 10 H 0.002134 0.001736 0.000057 0.002200 11 H -0.000487 0.000964 -0.000062 0.000058 12 C 0.397886 0.545294 -0.051327 -0.054732 13 H 0.460072 -0.040750 -0.002132 0.002314 14 C -0.040750 5.194368 0.396081 0.399770 15 H -0.002132 0.396081 0.466465 -0.021613 16 H 0.002314 0.399770 -0.021613 0.468201 Mulliken charges: 1 1 C -0.419513 2 H 0.205562 3 H 0.209977 4 C -0.207057 5 H 0.219623 6 C -0.452678 7 H 0.218350 8 H 0.225736 9 C -0.452678 10 H 0.225736 11 H 0.218350 12 C -0.207057 13 H 0.219623 14 C -0.419513 15 H 0.209977 16 H 0.205562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003974 4 C 0.012566 6 C -0.008592 9 C -0.008592 12 C 0.012566 14 C -0.003974 Electronic spatial extent (au): = 894.9584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2019 Tot= 0.2019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7737 YY= -39.1243 ZZ= -37.1321 XY= 1.8396 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7637 YY= -0.1142 ZZ= 1.8779 XY= 1.8396 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0805 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5315 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6166 XYZ= -5.1253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3820 YYYY= -982.8897 ZZZZ= -120.6333 XXXY= 10.8382 XXXZ= 0.0000 YYYX= 48.9501 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2018 XXZZ= -33.6225 YYZZ= -185.2770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9527 N-N= 2.132960162413D+02 E-N=-9.647726851514D+02 KE= 2.312828820320D+02 Symmetry A KE= 1.169398229813D+02 Symmetry B KE= 1.143430590507D+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 0.000006606 0.000005172 -0.000007225 2 1 -0.000007639 0.000002445 0.000001264 3 1 0.000000528 -0.000000744 0.000002592 4 6 0.000021640 -0.000003097 0.000020748 5 1 -0.000011102 0.000005395 -0.000010423 6 6 0.000007109 0.000017453 0.000000838 7 1 0.000014603 -0.000023841 -0.000003855 8 1 -0.000001312 -0.000006638 -0.000003938 9 6 -0.000007109 -0.000017453 0.000000838 10 1 0.000001312 0.000006638 -0.000003938 11 1 -0.000014603 0.000023841 -0.000003855 12 6 -0.000021640 0.000003097 0.000020748 13 1 0.000011102 -0.000005395 -0.000010423 14 6 -0.000006606 -0.000005172 -0.000007225 15 1 -0.000000528 0.000000744 0.000002592 16 1 0.000007639 -0.000002445 0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023841 RMS 0.000010366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025560 RMS 0.000008172 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27443 0.31468 0.31468 Eigenvalues --- 0.35175 0.35175 0.35560 0.35560 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36806 0.36806 Eigenvalues --- 0.62910 0.62910 RFO step: Lambda=-5.89083260D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017187 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.50D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48709 0.00000 0.00000 0.00000 0.00000 2.48710 R4 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R5 2.85129 0.00001 0.00000 0.00004 0.00004 2.85133 R6 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05391 R7 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04775 R8 2.93373 -0.00002 0.00000 -0.00009 -0.00009 2.93364 R9 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04775 R10 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05391 R11 2.85129 0.00001 0.00000 0.00004 0.00004 2.85133 R12 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R13 2.48709 0.00000 0.00000 0.00000 0.00000 2.48710 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A2 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A3 2.12688 0.00000 0.00000 0.00001 0.00001 2.12690 A4 2.08913 0.00000 0.00000 -0.00001 -0.00001 2.08912 A5 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A6 2.01651 -0.00001 0.00000 -0.00003 -0.00003 2.01648 A7 1.91310 0.00001 0.00000 0.00011 0.00011 1.91320 A8 1.92524 0.00000 0.00000 0.00010 0.00010 1.92534 A9 1.94379 0.00001 0.00000 0.00002 0.00002 1.94382 A10 1.87942 0.00000 0.00000 0.00003 0.00003 1.87944 A11 1.89863 -0.00003 0.00000 -0.00027 -0.00027 1.89837 A12 1.90232 0.00000 0.00000 0.00001 0.00001 1.90233 A13 1.90232 0.00000 0.00000 0.00001 0.00001 1.90233 A14 1.89863 -0.00003 0.00000 -0.00027 -0.00027 1.89837 A15 1.94379 0.00001 0.00000 0.00002 0.00002 1.94382 A16 1.87942 0.00000 0.00000 0.00003 0.00003 1.87944 A17 1.92524 0.00000 0.00000 0.00010 0.00010 1.92534 A18 1.91310 0.00001 0.00000 0.00011 0.00011 1.91320 A19 2.01651 -0.00001 0.00000 -0.00003 -0.00003 2.01648 A20 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A21 2.08913 0.00000 0.00000 -0.00001 -0.00001 2.08912 A22 2.12688 0.00000 0.00000 0.00001 0.00001 2.12690 A23 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 -3.14062 -0.00001 0.00000 -0.00039 -0.00039 -3.14101 D2 -0.01790 0.00000 0.00000 0.00003 0.00003 -0.01788 D3 0.00385 -0.00001 0.00000 -0.00025 -0.00025 0.00359 D4 3.12657 0.00000 0.00000 0.00016 0.00016 3.12673 D5 2.17158 0.00001 0.00000 0.00012 0.00012 2.17170 D6 0.10503 -0.00001 0.00000 -0.00004 -0.00004 0.10500 D7 -2.00968 -0.00001 0.00000 -0.00013 -0.00013 -2.00981 D8 -0.98818 0.00002 0.00000 0.00052 0.00052 -0.98766 D9 -3.05472 0.00000 0.00000 0.00036 0.00036 -3.05436 D10 1.11374 0.00000 0.00000 0.00027 0.00027 1.11401 D11 1.06765 -0.00001 0.00000 -0.00036 -0.00036 1.06729 D12 -0.97707 0.00000 0.00000 -0.00025 -0.00025 -0.97732 D13 -3.08748 0.00000 0.00000 -0.00022 -0.00022 -3.08770 D14 -3.10512 0.00000 0.00000 -0.00039 -0.00039 -3.10551 D15 1.13335 0.00001 0.00000 -0.00028 -0.00028 1.13307 D16 -0.97707 0.00000 0.00000 -0.00025 -0.00025 -0.97732 D17 -1.06040 -0.00001 0.00000 -0.00051 -0.00051 -1.06091 D18 -3.10512 0.00000 0.00000 -0.00039 -0.00039 -3.10551 D19 1.06765 -0.00001 0.00000 -0.00036 -0.00036 1.06729 D20 1.11374 0.00000 0.00000 0.00027 0.00027 1.11401 D21 -2.00968 -0.00001 0.00000 -0.00013 -0.00013 -2.00981 D22 -3.05472 0.00000 0.00000 0.00036 0.00036 -3.05436 D23 0.10503 -0.00001 0.00000 -0.00004 -0.00004 0.10500 D24 -0.98818 0.00002 0.00000 0.00052 0.00052 -0.98766 D25 2.17158 0.00001 0.00000 0.00012 0.00012 2.17170 D26 3.12657 0.00000 0.00000 0.00016 0.00016 3.12673 D27 -0.01790 0.00000 0.00000 0.00003 0.00003 -0.01788 D28 0.00385 -0.00001 0.00000 -0.00025 -0.00025 0.00359 D29 -3.14062 -0.00001 0.00000 -0.00039 -0.00039 -3.14101 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.945477D-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) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3307 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8076 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8615 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6985 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7558 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5376 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6124 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3082 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3712 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6826 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7837 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9947 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9947 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7837 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3712 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6826 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3082 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6124 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5376 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7558 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6985 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8615 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8076 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3307 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9445 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0257 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2204 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1393 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.4223 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.018 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1464 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.6185 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.0228 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8128 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1719 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.9819 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.8996 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9103 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.9359 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.9819 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -60.7565 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9103 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 61.1719 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8128 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1464 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.0228 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.018 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.6185 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.4223 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.1393 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0257 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2204 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002165 2.821365 0.617415 2 1 0 -0.552716 2.630301 1.517598 3 1 0 0.479635 3.780116 0.546887 4 6 0 0.088561 1.929618 -0.346678 5 1 0 0.654704 2.156617 -1.234340 6 6 0 -0.539401 0.558194 -0.308667 7 1 0 -1.179828 0.426005 -1.176824 8 1 0 -1.157101 0.451757 0.575277 9 6 0 0.539401 -0.558194 -0.308667 10 1 0 1.157101 -0.451757 0.575277 11 1 0 1.179828 -0.426005 -1.176824 12 6 0 -0.088561 -1.929618 -0.346678 13 1 0 -0.654704 -2.156617 -1.234340 14 6 0 -0.002165 -2.821365 0.617415 15 1 0 -0.479635 -3.780116 0.546887 16 1 0 0.552716 -2.630301 1.517598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073385 1.824857 0.000000 4 C 1.316113 2.092300 2.091827 0.000000 5 H 2.072847 3.042269 2.416437 1.077028 0.000000 6 C 2.504569 2.762073 3.485855 1.508836 2.199480 7 H 3.217787 3.537245 4.120080 2.135136 2.522664 8 H 2.638317 2.449348 3.709135 2.141436 3.076345 9 C 3.545091 3.833336 4.422271 2.528618 2.870603 10 H 3.471164 3.648359 4.285850 2.768163 3.214146 11 H 3.892505 4.427485 4.599228 2.725613 2.636095 12 C 4.848664 4.948113 5.807096 3.863298 4.247082 13 H 5.351708 5.522513 6.301134 4.247082 4.507608 14 C 5.642732 5.552846 6.619415 4.848664 5.351708 15 H 6.619415 6.483908 7.620847 5.807096 6.301134 16 H 5.552846 5.375492 6.483908 4.948113 5.522513 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083623 1.752438 0.000000 9 C 1.552461 2.162890 2.163210 0.000000 10 H 2.163210 3.049846 2.484324 1.083623 0.000000 11 H 2.162890 2.508764 3.049846 1.086884 1.752438 12 C 2.528618 2.725613 2.768163 1.508836 2.141436 13 H 2.870603 2.636095 3.214146 2.199480 3.076345 14 C 3.545091 3.892505 3.471164 2.504569 2.638317 15 H 4.422271 4.599228 4.285850 3.485855 3.709135 16 H 3.833336 4.427485 3.648359 2.762073 2.449348 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 H 2.522664 1.077028 0.000000 14 C 3.217787 1.316113 2.072847 0.000000 15 H 4.120080 2.091827 2.416437 1.073385 0.000000 16 H 3.537245 2.092300 3.042269 1.074583 1.824857 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 -0.051703 2.820892 0.617371 2 1 0 -0.602835 2.619269 1.517554 3 1 0 0.407375 3.788584 0.546843 4 6 0 0.051703 1.930957 -0.346722 5 1 0 0.613409 2.168724 -1.234384 6 6 0 -0.549960 0.547793 -0.308711 7 1 0 -1.187747 0.403401 -1.176868 8 1 0 -1.165515 0.429582 0.575233 9 6 0 0.549960 -0.547793 -0.308711 10 1 0 1.165515 -0.429582 0.575233 11 1 0 1.187747 -0.403401 -1.176868 12 6 0 -0.051703 -1.930957 -0.346722 13 1 0 -0.613409 -2.168724 -1.234384 14 6 0 0.051703 -2.820892 0.617371 15 1 0 -0.407375 -3.788584 0.546843 16 1 0 0.602835 -2.619269 1.517554 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4157579 1.4219963 1.3775023 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|PM3412|20-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||anti1 op timisation redone||0,1|C,0.00216524,2.82136492,0.61741505|H,-0.5527156 4,2.63030095,1.51759813|H,0.47963528,3.78011589,0.54688698|C,0.0885610 5,1.92961791,-0.34667796|H,0.65470394,2.15661687,-1.23434004|C,-0.5394 0101,0.55819394,-0.30866686|H,-1.17982815,0.42600497,-1.17682377|H,-1. 15710089,0.45175698,0.57527723|C,0.53940101,-0.55819394,-0.30866686|H, 1.15710089,-0.45175698,0.57527723|H,1.17982815,-0.42600497,-1.17682377 |C,-0.08856105,-1.92961791,-0.34667796|H,-0.65470394,-2.15661687,-1.23 434004|C,-0.00216524,-2.82136492,0.61741505|H,-0.47963528,-3.78011589, 0.54688698|H,0.55271564,-2.63030095,1.51759813||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6926023|RMSD=5.900e-009|RMSF=1.037e-005|Dipole=0. ,0.,-0.0794394|Quadrupole=-1.2585729,-0.1376026,1.3961755,1.3901404,0. ,0.|PG=C02 [X(C6H10)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 14:27:19 2015.