Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4576. 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\Gauche2 optimi sation\gauche2 optimisation.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; -------------------- gauche2 optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99874 3.1743 -0.78859 H -3.14634 4.1247 -0.31971 H -2.88869 3.11329 -1.85117 C -2.95117 2.04784 -0.03666 H -3.06122 2.10885 1.02592 C -2.73874 0.67998 -0.7115 H -1.69116 0.47025 -0.77055 H -3.15456 0.70015 -1.69719 C -3.43557 -0.41506 0.11729 H -3.01975 -0.43523 1.10298 H -3.28797 -1.36546 -0.35159 C -4.94331 -0.11322 0.20228 H -5.43085 0.40584 -0.59634 C -5.65261 -0.505 1.28853 H -6.7002 -0.29527 1.34758 H -5.16507 -1.02405 2.08714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998737 3.174299 -0.788592 2 1 0 -3.146336 4.124700 -0.319706 3 1 0 -2.888692 3.113293 -1.851168 4 6 0 -2.951171 2.047845 -0.036658 5 1 0 -3.061217 2.108851 1.025918 6 6 0 -2.738737 0.679979 -0.711503 7 1 0 -1.691155 0.470253 -0.770549 8 1 0 -3.154556 0.700148 -1.697194 9 6 0 -3.435570 -0.415065 0.117293 10 1 0 -3.019751 -0.435233 1.102985 11 1 0 -3.287970 -1.365465 -0.351592 12 6 0 -4.943305 -0.113215 0.202275 13 1 0 -5.430851 0.405842 -0.596336 14 6 0 -5.652614 -0.504995 1.288533 15 1 0 -6.700197 -0.295269 1.347578 16 1 0 -5.165068 -1.024052 2.087144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096368 2.148263 2.790944 8 H 2.640315 3.691219 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.075197 4.778395 4.619116 2.732978 2.545589 11 H 4.569911 5.492084 4.739981 3.444314 3.744306 12 C 3.946000 4.632654 4.341477 2.948876 3.026256 13 H 3.690055 4.373264 3.920137 3.026256 3.338730 14 C 4.989461 5.504719 5.530732 3.946000 3.690055 15 H 5.504720 5.911505 6.031405 4.632654 4.373264 16 H 5.530732 6.031405 6.148968 4.341477 3.920137 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.545589 2.272510 3.067328 14 C 3.727598 4.569911 4.075197 2.509019 2.640315 15 H 4.569911 5.492084 4.778395 3.490808 3.691219 16 H 4.077159 4.739981 4.619116 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 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 -0.086915 2.493216 -0.798179 2 1 0 -0.547835 2.904539 -1.671830 3 1 0 0.760529 2.978934 -0.361353 4 6 0 -0.576464 1.357076 -0.244921 5 1 0 -1.423908 0.871358 -0.681746 6 6 0 0.086915 0.765079 1.012484 7 1 0 -0.374004 1.176402 1.886136 8 1 0 1.129533 1.005595 1.012484 9 6 0 -0.086915 -0.765079 1.012484 10 1 0 -1.129533 -1.005595 1.012484 11 1 0 0.374004 -1.176402 1.886136 12 6 0 0.576464 -1.357076 -0.244921 13 1 0 1.423908 -0.871358 -0.681746 14 6 0 0.086915 -2.493216 -0.798179 15 1 0 0.547835 -2.904539 -1.671830 16 1 0 -0.760529 -2.978934 -0.361353 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844323 1.9018215 1.6398817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5363468459 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= 6.32D-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) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (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) = -231.681054128 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20598 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215629 0.394075 0.400176 0.539290 -0.038003 -0.084850 2 H 0.394075 0.464389 -0.019006 -0.050820 -0.001277 0.002624 3 H 0.400176 -0.019006 0.465351 -0.054481 0.001952 -0.001497 4 C 0.539290 -0.050820 -0.054481 5.293341 0.397593 0.271019 5 H -0.038003 -0.001277 0.001952 0.397593 0.438812 -0.032816 6 C -0.084850 0.002624 -0.001497 0.271019 -0.032816 5.448517 7 H -0.001130 -0.000059 0.000268 -0.045940 0.001068 0.387871 8 H -0.000016 0.000058 0.001653 -0.047461 0.001710 0.392358 9 C 0.002635 -0.000076 0.000017 -0.089622 -0.002712 0.248842 10 H 0.000017 0.000001 0.000002 -0.001593 0.001734 -0.042700 11 H -0.000063 0.000000 0.000001 0.004053 0.000056 -0.043007 12 C -0.000078 -0.000002 -0.000001 -0.001670 0.001431 -0.089622 13 H 0.000237 0.000003 0.000011 0.001431 0.000145 -0.002712 14 C -0.000010 0.000000 0.000000 -0.000078 0.000237 0.002635 15 H 0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000076 16 H 0.000000 0.000000 0.000000 -0.000001 0.000011 0.000017 7 8 9 10 11 12 1 C -0.001130 -0.000016 0.002635 0.000017 -0.000063 -0.000078 2 H -0.000059 0.000058 -0.000076 0.000001 0.000000 -0.000002 3 H 0.000268 0.001653 0.000017 0.000002 0.000001 -0.000001 4 C -0.045940 -0.047461 -0.089622 -0.001593 0.004053 -0.001670 5 H 0.001068 0.001710 -0.002712 0.001734 0.000056 0.001431 6 C 0.387871 0.392358 0.248842 -0.042700 -0.043007 -0.089622 7 H 0.490635 -0.021926 -0.043007 -0.001566 -0.001397 0.004053 8 H -0.021926 0.491849 -0.042700 0.003142 -0.001566 -0.001593 9 C -0.043007 -0.042700 5.448517 0.392358 0.387871 0.271019 10 H -0.001566 0.003142 0.392358 0.491849 -0.021926 -0.047461 11 H -0.001397 -0.001566 0.387871 -0.021926 0.490635 -0.045940 12 C 0.004053 -0.001593 0.271019 -0.047461 -0.045940 5.293341 13 H 0.000056 0.001734 -0.032816 0.001710 0.001068 0.397593 14 C -0.000063 0.000017 -0.084850 -0.000016 -0.001130 0.539290 15 H 0.000000 0.000001 0.002624 0.000058 -0.000059 -0.050820 16 H 0.000001 0.000002 -0.001497 0.001653 0.000268 -0.054481 13 14 15 16 1 C 0.000237 -0.000010 0.000000 0.000000 2 H 0.000003 0.000000 0.000000 0.000000 3 H 0.000011 0.000000 0.000000 0.000000 4 C 0.001431 -0.000078 -0.000002 -0.000001 5 H 0.000145 0.000237 0.000003 0.000011 6 C -0.002712 0.002635 -0.000076 0.000017 7 H 0.000056 -0.000063 0.000000 0.000001 8 H 0.001734 0.000017 0.000001 0.000002 9 C -0.032816 -0.084850 0.002624 -0.001497 10 H 0.001710 -0.000016 0.000058 0.001653 11 H 0.001068 -0.001130 -0.000059 0.000268 12 C 0.397593 0.539290 -0.050820 -0.054481 13 H 0.438812 -0.038003 -0.001277 0.001952 14 C -0.038003 5.215629 0.394075 0.400176 15 H -0.001277 0.394075 0.464389 -0.019006 16 H 0.001952 0.400176 -0.019006 0.465351 Mulliken charges: 1 1 C -0.427910 2 H 0.210089 3 H 0.205554 4 C -0.215060 5 H 0.230057 6 C -0.456601 7 H 0.231134 8 H 0.222738 9 C -0.456601 10 H 0.222738 11 H 0.231134 12 C -0.215060 13 H 0.230057 14 C -0.427910 15 H 0.210089 16 H 0.205554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012267 4 C 0.014996 6 C -0.002729 9 C -0.002729 12 C 0.014996 14 C -0.012267 Electronic spatial extent (au): = 780.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3808 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1699 YY= -40.2411 ZZ= -38.5568 XY= 2.1835 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8193 YY= -1.2518 ZZ= 0.4325 XY= 2.1835 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7299 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8207 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.8850 XYZ= 3.7458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.1271 YYYY= -778.0618 ZZZZ= -212.3062 XXXY= 34.8864 XXXZ= 0.0000 YYYX= 56.7025 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.6574 XXZZ= -50.6084 YYZZ= -152.9302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0893 N-N= 2.165363468459D+02 E-N=-9.711865206750D+02 KE= 2.311233401351D+02 Symmetry A KE= 1.166614044417D+02 Symmetry B KE= 1.144619356933D+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 0.000295687 -0.040424793 0.036406979 2 1 0.000511469 0.004286220 -0.003804285 3 1 -0.000988659 0.004600708 -0.002627719 4 6 0.002850354 0.033320046 -0.049217936 5 1 0.000808311 -0.004076797 0.002715359 6 6 -0.007088714 0.009568792 0.028836991 7 1 0.011100333 -0.001949039 -0.002409587 8 1 -0.001129255 0.001038917 -0.009487464 9 6 -0.020155426 0.016876255 -0.016802814 10 1 0.003050423 -0.002903735 0.008638853 11 1 0.002053161 -0.010818651 -0.003400524 12 6 -0.010104352 -0.026278814 0.052422144 13 1 0.002528698 0.000837666 -0.004189370 14 6 0.021650793 0.019122023 -0.046101094 15 1 -0.002353613 -0.002498108 0.004617990 16 1 -0.003029208 -0.000700688 0.004402476 ------------------------------------------------------------------- Cartesian Forces: Max 0.052422144 RMS 0.018011395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042839834 RMS 0.009034559 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46810478D-02 EMin= 2.36824051D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702759 RMS(Int)= 0.00152981 Iteration 2 RMS(Cart)= 0.00178657 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 ClnCor: largest displacement from symmetrization is 2.07D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R2 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R3 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R4 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R5 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R6 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R7 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R8 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R9 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R10 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R11 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R12 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R13 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R14 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R15 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 A1 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A2 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A3 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A4 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A5 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A6 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A7 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A8 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A12 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A13 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A14 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A15 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A16 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A17 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A18 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A19 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A20 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A21 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A22 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A23 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 0.00000 0.00045 0.00000 0.00983 0.00978 0.00978 D2 -3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D3 -3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 D4 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D5 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D6 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D7 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D8 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D9 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D10 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D11 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D12 -3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D13 1.04720 -0.00036 0.00000 -0.00474 -0.00479 1.04241 D14 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D15 -1.04720 0.00223 0.00000 0.03165 0.03186 -1.01534 D16 -3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D17 -3.14159 -0.00182 0.00000 -0.02376 -0.02393 3.11766 D18 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D19 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D20 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D21 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D22 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D23 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D24 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D25 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D26 -3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D27 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D28 0.00000 0.00045 0.00000 0.00983 0.00978 0.00978 D29 -3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.162592 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-7.838538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986389 3.187985 -0.780207 2 1 0 -3.096784 4.141229 -0.300516 3 1 0 -2.935378 3.170892 -1.851928 4 6 0 -2.919084 2.076371 -0.082274 5 1 0 -2.984381 2.118209 0.988177 6 6 0 -2.743431 0.697466 -0.704056 7 1 0 -1.683275 0.474364 -0.772956 8 1 0 -3.150225 0.716438 -1.707119 9 6 0 -3.454230 -0.409883 0.120162 10 1 0 -3.030724 -0.445077 1.115843 11 1 0 -3.291215 -1.374075 -0.351232 12 6 0 -4.952422 -0.164038 0.237745 13 1 0 -5.428687 0.319801 -0.593489 14 6 0 -5.669304 -0.514465 1.282066 15 1 0 -6.726326 -0.334534 1.318042 16 1 0 -5.214073 -0.988767 2.130171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.073071 1.836977 0.000000 4 C 1.314278 2.083950 2.080845 0.000000 5 H 2.066786 2.401244 3.029313 1.073256 0.000000 6 C 2.503501 3.485285 2.733549 1.522776 2.222660 7 H 3.010299 3.958169 3.162784 2.137918 2.738009 8 H 2.644722 3.702780 2.468091 2.131423 3.042545 9 C 3.738207 4.584469 4.120715 2.551239 2.713937 10 H 4.098305 4.800483 4.678887 2.793858 2.566881 11 H 4.592312 5.518963 4.799524 3.480861 3.752893 12 C 4.017159 4.718945 4.422325 3.042418 3.105637 13 H 3.771758 4.486303 3.991112 3.105637 3.422071 14 C 5.015889 5.549587 5.556809 4.017159 3.771758 15 H 5.549587 5.985463 6.058713 4.718945 4.486303 16 H 5.556809 6.058713 6.192925 4.422325 3.991112 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.082578 1.755905 0.000000 9 C 1.552672 2.171597 2.167942 0.000000 10 H 2.167942 2.495707 3.054915 1.082578 0.000000 11 H 2.171597 2.485970 2.495707 1.085565 1.755905 12 C 2.551239 3.480861 2.793858 1.522776 2.131423 13 H 2.713937 3.752893 2.566881 2.222660 3.042545 14 C 3.738207 4.592312 4.098305 2.503501 2.644722 15 H 4.584469 5.518963 4.800483 3.485285 3.702780 16 H 4.120715 4.799524 4.678887 2.733549 2.468091 11 12 13 14 15 11 H 0.000000 12 C 2.137918 0.000000 13 H 2.738009 1.073256 0.000000 14 C 3.010299 1.314278 2.066786 0.000000 15 H 3.958169 2.083950 2.401244 1.072830 0.000000 16 H 3.162784 2.080845 3.029313 1.073071 1.836977 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 -0.085625 2.506482 -0.800602 2 1 0 -0.572449 2.937472 -1.653957 3 1 0 0.796772 2.992196 -0.430550 4 6 0 -0.549412 1.418529 -0.227379 5 1 0 -1.426974 0.944133 -0.623248 6 6 0 0.085625 0.771600 0.996164 7 1 0 -0.368723 1.187036 1.890274 8 1 0 1.140053 1.016566 1.008380 9 6 0 -0.085625 -0.771600 0.996164 10 1 0 -1.140053 -1.016566 1.008380 11 1 0 0.368723 -1.187036 1.890274 12 6 0 0.549412 -1.418529 -0.227379 13 1 0 1.426974 -0.944133 -0.623248 14 6 0 0.085625 -2.506482 -0.800602 15 1 0 0.572449 -2.937472 -1.653957 16 1 0 -0.796772 -2.992196 -0.430550 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314505 1.8576370 1.6099481 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6049759067 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= 6.06D-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\pm3412\downloads\Physical Computational\Gauche2 optimisation\gauche2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003789 Ang= 0.43 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.689005756 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000979075 -0.000293513 0.001503615 2 1 0.000228238 0.001158355 -0.001968858 3 1 -0.000360723 0.002903170 -0.001332173 4 6 0.000102752 -0.004989981 -0.002551340 5 1 0.001194357 -0.001519173 0.002149496 6 6 -0.003950802 0.002228569 0.006968565 7 1 -0.000115669 -0.001793963 0.000061659 8 1 0.001323189 -0.001523441 -0.002205051 9 6 -0.004650781 0.006120723 -0.003169107 10 1 0.002210178 -0.001906289 0.000644306 11 1 0.001611417 0.000342087 -0.000722355 12 6 0.005580407 -0.000526485 0.000040997 13 1 0.000414678 -0.000042667 -0.002860233 14 6 -0.000292000 0.001527307 -0.000942160 15 1 -0.000253003 -0.001134316 0.001979797 16 1 -0.002063161 -0.000550381 0.002402842 ------------------------------------------------------------------- Cartesian Forces: Max 0.006968565 RMS 0.002415137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296339 RMS 0.001755608 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.95D-03 DEPred=-7.84D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8067D-01 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.61565 RFO step: Lambda=-2.20129952D-03 EMin= 2.34642421D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443680 RMS(Int)= 0.00534165 Iteration 2 RMS(Cart)= 0.00742551 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00004111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 ClnCor: largest displacement from symmetrization is 9.60D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R2 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R3 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R4 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R5 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R6 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R7 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R8 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R9 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R10 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R11 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R12 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R13 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R14 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R15 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 A1 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 A2 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A3 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A4 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A5 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A6 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A7 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A8 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A9 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A10 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A11 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A12 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A13 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A14 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A15 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A16 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A17 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A18 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A19 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A20 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A21 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A22 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A23 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A24 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 D1 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 D2 -3.12629 0.00029 0.00099 0.01254 0.01357 -3.11272 D3 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12892 D4 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D5 1.58345 0.00115 0.00082 0.14579 0.14667 1.73012 D6 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D7 -2.58121 0.00023 0.00239 0.13099 0.13337 -2.44784 D8 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D9 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D10 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D11 -1.06155 -0.00048 -0.00093 -0.00374 -0.00466 -1.06621 D12 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D13 1.04241 0.00070 -0.00031 0.02047 0.02014 1.06255 D14 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D15 -1.01534 0.00099 0.00207 0.01519 0.01724 -0.99810 D16 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D17 3.11766 -0.00166 -0.00155 -0.02794 -0.02945 3.08821 D18 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D19 -1.06155 -0.00048 -0.00093 -0.00374 -0.00466 -1.06621 D20 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D21 -2.58121 0.00023 0.00239 0.13099 0.13337 -2.44784 D22 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D23 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D24 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D25 1.58345 0.00115 0.00082 0.14579 0.14667 1.73012 D26 -3.12629 0.00029 0.00099 0.01254 0.01357 -3.11272 D27 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D28 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 D29 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12892 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.447672 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081916 3.161533 -0.719781 2 1 0 -3.165350 4.106281 -0.217438 3 1 0 -3.170867 3.182796 -1.791090 4 6 0 -2.882617 2.041278 -0.060149 5 1 0 -2.810499 2.058816 1.013805 6 6 0 -2.719124 0.678104 -0.700192 7 1 0 -1.661564 0.433096 -0.759775 8 1 0 -3.105641 0.700405 -1.714687 9 6 0 -3.439802 -0.428120 0.099188 10 1 0 -3.015897 -0.486712 1.097168 11 1 0 -3.260574 -1.383624 -0.387538 12 6 0 -4.932036 -0.184131 0.190506 13 1 0 -5.396504 0.179173 -0.710140 14 6 0 -5.664118 -0.400324 1.261544 15 1 0 -6.724517 -0.234787 1.264451 16 1 0 -5.234903 -0.751869 2.182553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073246 0.000000 3 H 1.075206 1.824619 0.000000 4 C 1.315221 2.090195 2.093396 0.000000 5 H 2.072431 2.415365 3.043128 1.076515 0.000000 6 C 2.509865 3.490640 2.769045 1.514803 2.202839 7 H 3.076259 4.005970 3.301887 2.136984 2.666197 8 H 2.654723 3.720929 2.484423 2.141303 3.062198 9 C 3.699244 4.553720 4.084629 2.536488 2.723490 10 H 4.076194 4.779761 4.672402 2.783502 2.555162 11 H 4.560785 5.493365 4.778095 3.461212 3.743891 12 C 3.930018 4.657814 4.285398 3.035687 3.195239 13 H 3.775167 4.543454 3.891486 3.195239 3.632144 14 C 4.824961 5.361037 5.326689 3.930018 3.775167 15 H 5.361037 5.805905 5.800399 4.657814 4.543454 16 H 5.326689 5.800399 5.960845 4.285398 3.891486 6 7 8 9 10 6 C 0.000000 7 H 1.087204 0.000000 8 H 1.085861 1.751762 0.000000 9 C 1.543411 2.154447 2.162262 0.000000 10 H 2.162262 2.475582 3.053495 1.085861 0.000000 11 H 2.154447 2.448645 2.475582 1.087204 1.751762 12 C 2.536488 3.461212 2.783502 1.514803 2.141303 13 H 2.723490 3.743891 2.555162 2.202839 3.062198 14 C 3.699244 4.560785 4.076194 2.509865 2.654723 15 H 4.553720 5.493365 4.779761 3.490640 3.720929 16 H 4.084629 4.778095 4.672402 2.769045 2.484423 11 12 13 14 15 11 H 0.000000 12 C 2.136984 0.000000 13 H 2.666197 1.076515 0.000000 14 C 3.076259 1.315221 2.072431 0.000000 15 H 4.005970 2.090195 2.415365 1.073246 0.000000 16 H 3.301887 2.093396 3.043128 1.075206 1.824619 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 -0.075354 2.411303 -0.867472 2 1 0 -0.592454 2.841854 -1.703589 3 1 0 0.874618 2.849204 -0.618748 4 6 0 -0.576875 1.403946 -0.186654 5 1 0 -1.525982 0.984630 -0.473454 6 6 0 0.075354 0.768018 1.023645 7 1 0 -0.380986 1.163536 1.927709 8 1 0 1.129457 1.027270 1.050974 9 6 0 -0.075354 -0.768018 1.023645 10 1 0 -1.129457 -1.027270 1.050974 11 1 0 0.380986 -1.163536 1.927709 12 6 0 0.576875 -1.403946 -0.186654 13 1 0 1.525982 -0.984630 -0.473454 14 6 0 0.075354 -2.411303 -0.867472 15 1 0 0.592454 -2.841854 -1.703589 16 1 0 -0.874618 -2.849204 -0.618748 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913655 1.9548540 1.6650678 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 217.3375728475 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= 6.14D-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\pm3412\downloads\Physical Computational\Gauche2 optimisation\gauche2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000448 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.690662101 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000906585 0.000716458 -0.000609361 2 1 -0.000366168 0.000003461 0.000037830 3 1 0.000175521 -0.000030491 0.000285494 4 6 0.001112517 -0.002311885 -0.000294961 5 1 0.000825748 0.000200420 -0.000102256 6 6 -0.000743229 0.002120133 -0.000238898 7 1 -0.000191560 0.000127342 0.000371276 8 1 0.000970318 0.000267118 0.000134437 9 6 -0.001779240 0.000328350 0.001353114 10 1 -0.000360531 -0.000859019 -0.000403789 11 1 -0.000256822 0.000307888 -0.000173219 12 6 0.002150350 -0.000855279 -0.001146300 13 1 -0.000192827 -0.000814777 -0.000177315 14 6 -0.000340649 0.000494194 0.001160284 15 1 0.000004745 0.000347362 0.000121817 16 1 -0.000101587 -0.000041275 -0.000318152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311885 RMS 0.000808378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659160 RMS 0.000466582 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.66D-03 DEPred=-1.48D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5642D+00 Trust test= 1.12D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01287 Eigenvalues --- 0.02681 0.02681 0.02682 0.02736 0.04002 Eigenvalues --- 0.04004 0.05328 0.05329 0.09106 0.09629 Eigenvalues --- 0.12708 0.12712 0.15505 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.20913 0.21960 Eigenvalues --- 0.22000 0.22496 0.27284 0.28519 0.30753 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37639 Eigenvalues --- 0.53930 0.61092 RFO step: Lambda=-9.43015244D-04 EMin= 1.59253344D-03 Quartic linear search produced a step of 0.57722. Iteration 1 RMS(Cart)= 0.15727913 RMS(Int)= 0.01147048 Iteration 2 RMS(Cart)= 0.02181084 RMS(Int)= 0.00014941 Iteration 3 RMS(Cart)= 0.00022453 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002711 ClnCor: largest displacement from symmetrization is 4.09D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R2 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R3 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R4 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R5 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R6 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R7 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R8 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R9 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R10 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R11 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R12 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R13 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R14 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R15 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 A1 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 A2 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A3 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A4 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A5 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A6 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A7 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A8 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A9 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A10 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A11 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A12 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A13 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A14 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A15 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A16 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A17 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A18 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A19 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A20 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A21 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A22 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A23 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A24 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 D1 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 D2 -3.11272 -0.00042 0.00784 -0.03170 -0.02386 -3.13658 D3 -3.12892 -0.00002 -0.00015 0.00478 0.00462 -3.12429 D4 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D5 1.73012 0.00050 0.08466 0.13913 0.22381 1.95393 D6 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D7 -2.44784 0.00060 0.07698 0.14395 0.22091 -2.22693 D8 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D9 2.83531 0.00061 0.09091 0.12026 0.21118 3.04649 D10 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D11 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D12 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D13 1.06255 0.00016 0.01162 -0.00035 0.01127 1.07382 D14 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D15 -0.99810 -0.00016 0.00995 -0.00615 0.00378 -0.99432 D16 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D17 3.08821 0.00002 -0.01700 0.00893 -0.00805 3.08017 D18 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D19 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D20 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D21 -2.44784 0.00060 0.07698 0.14395 0.22091 -2.22693 D22 2.83531 0.00061 0.09091 0.12026 0.21118 3.04649 D23 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D24 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D25 1.73012 0.00050 0.08466 0.13913 0.22381 1.95393 D26 -3.11272 -0.00042 0.00784 -0.03170 -0.02386 -3.13658 D27 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D28 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 D29 -3.12892 -0.00002 -0.00015 0.00478 0.00462 -3.12429 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.677393 0.001800 NO RMS Displacement 0.173893 0.001200 NO Predicted change in Energy=-1.014899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.229951 3.095133 -0.617495 2 1 0 -3.319089 4.025503 -0.089381 3 1 0 -3.498656 3.119688 -1.658343 4 6 0 -2.826822 1.992385 -0.023296 5 1 0 -2.582470 2.008678 1.025897 6 6 0 -2.669541 0.650850 -0.693618 7 1 0 -1.613678 0.393911 -0.735653 8 1 0 -3.026165 0.702387 -1.718181 9 6 0 -3.420950 -0.467294 0.062385 10 1 0 -3.021359 -0.560538 1.067969 11 1 0 -3.238030 -1.412804 -0.442770 12 6 0 -4.906442 -0.214239 0.117703 13 1 0 -5.370611 -0.017162 -0.834393 14 6 0 -5.636574 -0.216966 1.212481 15 1 0 -6.694199 -0.034208 1.190911 16 1 0 -5.211391 -0.393408 2.184212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073516 0.000000 3 H 1.075254 1.820546 0.000000 4 C 1.315918 2.092908 2.096557 0.000000 5 H 2.073729 2.419511 3.046126 1.077395 0.000000 6 C 2.508859 3.489311 2.777280 1.507907 2.192717 7 H 3.150063 4.063810 3.440110 2.129387 2.578583 8 H 2.641642 3.712397 2.463772 2.139268 3.071355 9 C 3.631749 4.496513 3.979118 2.531867 2.786008 10 H 4.030909 4.739184 4.604851 2.783185 2.606772 11 H 4.511329 5.450379 4.699896 3.455483 3.780645 12 C 3.781942 4.531886 4.031286 3.035439 3.341709 13 H 3.783629 4.594228 3.744721 3.341709 3.916431 14 C 4.484489 5.006408 4.893422 3.781942 3.783629 15 H 5.006408 5.432474 5.317594 4.531886 4.594228 16 H 4.893422 5.317594 5.480924 4.031286 3.744721 6 7 8 9 10 6 C 0.000000 7 H 1.087489 0.000000 8 H 1.086079 1.748038 0.000000 9 C 1.544799 2.155174 2.166662 0.000000 10 H 2.166662 2.479031 3.059025 1.086079 0.000000 11 H 2.155174 2.447145 2.479031 1.087489 1.748038 12 C 2.531867 3.455483 2.783185 1.507907 2.139268 13 H 2.786008 3.780645 2.606772 2.192717 3.071355 14 C 3.631749 4.511329 4.030909 2.508859 2.641642 15 H 4.496513 5.450379 4.739184 3.489311 3.712397 16 H 3.979118 4.699896 4.604851 2.777280 2.463772 11 12 13 14 15 11 H 0.000000 12 C 2.129387 0.000000 13 H 2.578583 1.077395 0.000000 14 C 3.150063 1.315918 2.073729 0.000000 15 H 4.063810 2.092908 2.419511 1.073516 0.000000 16 H 3.440110 2.096557 3.046126 1.075254 1.820546 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 0.113406 2.239375 -0.960210 2 1 0 -0.384260 2.688919 -1.798468 3 1 0 1.153787 2.485741 -0.845829 4 6 0 -0.510452 1.429305 -0.131822 5 1 0 -1.550074 1.196612 -0.292504 6 6 0 0.113406 0.764029 1.069008 7 1 0 -0.321503 1.180579 1.974531 8 1 0 1.178292 0.975211 1.100416 9 6 0 -0.113406 -0.764029 1.069008 10 1 0 -1.178292 -0.975211 1.100416 11 1 0 0.321503 -1.180579 1.974531 12 6 0 0.510452 -1.429305 -0.131822 13 1 0 1.550074 -1.196612 -0.292504 14 6 0 -0.113406 -2.239375 -0.960210 15 1 0 0.384260 -2.688919 -1.798468 16 1 0 -1.153787 -2.485741 -0.845829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901494 2.1438245 1.7624680 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 218.5893484050 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= 6.18D-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\pm3412\downloads\Physical Computational\Gauche2 optimisation\gauche2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999275 0.000000 0.000000 0.038081 Ang= 4.36 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.691550116 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000834979 0.000426119 -0.000425460 2 1 0.000262925 -0.000391137 0.000538786 3 1 0.000677589 -0.000827158 0.000213734 4 6 -0.000319483 0.000396547 0.000959218 5 1 0.000358443 0.000658745 -0.000503745 6 6 0.001308739 0.001263622 -0.002971919 7 1 -0.000239997 -0.000319338 0.000492804 8 1 -0.000209602 0.000284433 0.000690413 9 6 -0.000003431 -0.002530644 0.002395343 10 1 -0.000530261 0.000433730 -0.000363604 11 1 0.000101781 0.000453499 -0.000431752 12 6 -0.000736143 0.000628117 -0.000492931 13 1 -0.000413155 -0.000605638 0.000527912 14 6 -0.000157546 0.000537293 0.000863874 15 1 0.000115681 0.000023636 -0.000706022 16 1 0.000619438 -0.000431826 -0.000786652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971919 RMS 0.000863678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060392 RMS 0.000498209 Search for a local minimum. Step number 4 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 3 4 DE= -8.88D-04 DEPred=-1.01D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 1.4270D+00 2.2480D+00 Trust test= 8.75D-01 RLast= 7.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00257 0.01266 0.01332 Eigenvalues --- 0.02681 0.02682 0.02696 0.02741 0.03981 Eigenvalues --- 0.03984 0.05321 0.05368 0.09119 0.09732 Eigenvalues --- 0.12718 0.12759 0.15863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16143 0.21153 0.21945 Eigenvalues --- 0.22000 0.22486 0.27391 0.28519 0.30440 Eigenvalues --- 0.37085 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37606 Eigenvalues --- 0.53930 0.61550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.24234063D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925847 RMS(Int)= 0.00166195 Iteration 2 RMS(Cart)= 0.00208968 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001800 ClnCor: largest displacement from symmetrization is 6.32D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R2 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R3 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R4 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R5 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R6 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R7 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R8 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R9 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R10 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R11 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R12 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R13 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R14 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R15 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 A1 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 A2 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A3 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A4 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A5 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A6 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A7 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A8 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A9 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A10 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A11 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A12 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A13 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A14 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A15 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A16 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A17 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A18 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A19 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A20 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A21 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A22 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A23 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A24 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 D1 0.00773 -0.00006 -0.00068 -0.00639 -0.00705 0.00068 D2 -3.13658 0.00012 -0.00370 0.01270 0.00899 -3.12759 D3 -3.12429 -0.00044 0.00072 -0.02368 -0.02294 3.13595 D4 0.01459 -0.00026 -0.00230 -0.00459 -0.00691 0.00768 D5 1.95393 0.00023 0.03467 0.02914 0.06380 2.01773 D6 -0.09250 -0.00009 0.03561 0.02231 0.05791 -0.03459 D7 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D8 -1.19026 0.00040 0.03177 0.04741 0.07920 -1.11106 D9 3.04649 0.00008 0.03272 0.04058 0.07331 3.11980 D10 0.91207 0.00011 0.03133 0.04242 0.07376 0.98583 D11 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D12 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D13 1.07382 0.00001 0.00175 0.04400 0.04574 1.11956 D14 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D15 -0.99432 -0.00002 0.00059 0.04080 0.04139 -0.95293 D16 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D17 3.08017 0.00028 -0.00125 0.04796 0.04671 3.12688 D18 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D19 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D20 0.91207 0.00011 0.03133 0.04242 0.07376 0.98583 D21 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D22 3.04649 0.00008 0.03272 0.04058 0.07331 3.11980 D23 -0.09250 -0.00009 0.03561 0.02231 0.05791 -0.03459 D24 -1.19026 0.00040 0.03177 0.04741 0.07920 -1.11106 D25 1.95393 0.00023 0.03467 0.02914 0.06380 2.01773 D26 -3.13658 0.00012 -0.00370 0.01270 0.00899 -3.12759 D27 0.01459 -0.00026 -0.00230 -0.00459 -0.00691 0.00768 D28 0.00773 -0.00006 -0.00068 -0.00639 -0.00705 0.00068 D29 -3.12429 -0.00044 0.00072 -0.02368 -0.02294 3.13595 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.215653 0.001800 NO RMS Displacement 0.059598 0.001200 NO Predicted change in Energy=-1.164203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260621 3.081474 -0.576349 2 1 0 -3.320218 4.011375 -0.043555 3 1 0 -3.594652 3.097767 -1.597698 4 6 0 -2.798452 1.986447 -0.012763 5 1 0 -2.468431 2.012519 1.012050 6 6 0 -2.667340 0.649097 -0.697955 7 1 0 -1.616011 0.378712 -0.757633 8 1 0 -3.042753 0.713456 -1.714163 9 6 0 -3.417706 -0.470825 0.064317 10 1 0 -3.032008 -0.545167 1.075982 11 1 0 -3.214988 -1.417705 -0.429937 12 6 0 -4.907225 -0.235079 0.094984 13 1 0 -5.375703 -0.126756 -0.868670 14 6 0 -5.639203 -0.170984 1.186045 15 1 0 -6.700236 -0.013125 1.148251 16 1 0 -5.210381 -0.279289 2.165523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073376 0.000000 3 H 1.074707 1.823555 0.000000 4 C 1.315414 2.091297 2.093081 0.000000 5 H 2.072014 2.415630 3.042519 1.076956 0.000000 6 C 2.506637 3.487034 2.768652 1.508371 2.196043 7 H 3.168995 4.075595 3.466121 2.130214 2.554941 8 H 2.636209 3.707315 2.450122 2.138913 3.074028 9 C 3.613026 4.484558 3.940617 2.535272 2.822467 10 H 3.991865 4.700905 4.553692 2.765680 2.619822 11 H 4.501791 5.443829 4.679455 3.454820 3.795143 12 C 3.763179 4.535433 3.961803 3.064916 3.440992 13 H 3.853798 4.693608 3.755153 3.440992 4.070115 14 C 4.397973 4.937786 4.755434 3.763179 3.853798 15 H 4.937786 5.389018 5.182908 4.535433 4.693608 16 H 4.755434 5.182908 5.308194 3.961803 3.755153 6 7 8 9 10 6 C 0.000000 7 H 1.087181 0.000000 8 H 1.085244 1.750028 0.000000 9 C 1.548655 2.154860 2.169355 0.000000 10 H 2.169355 2.494142 3.060907 1.085244 0.000000 11 H 2.154860 2.427185 2.494142 1.087181 1.750028 12 C 2.535272 3.454820 2.765680 1.508371 2.138913 13 H 2.822467 3.795143 2.619822 2.196043 3.074028 14 C 3.613026 4.501791 3.991865 2.506637 2.636209 15 H 4.484558 5.443829 4.700905 3.487034 3.707315 16 H 3.940617 4.679455 4.553692 2.768652 2.450122 11 12 13 14 15 11 H 0.000000 12 C 2.130214 0.000000 13 H 2.554941 1.076956 0.000000 14 C 3.168995 1.315414 2.072014 0.000000 15 H 4.075595 2.091297 2.415630 1.073376 0.000000 16 H 3.466121 2.093081 3.042519 1.074707 1.823555 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 0.129050 2.195196 -0.984509 2 1 0 -0.378692 2.667765 -1.803663 3 1 0 1.186489 2.374126 -0.915218 4 6 0 -0.508530 1.445623 -0.111614 5 1 0 -1.570053 1.294756 -0.212823 6 6 0 0.129050 0.763498 1.073031 7 1 0 -0.280253 1.180790 1.989710 8 1 0 1.197612 0.952897 1.080549 9 6 0 -0.129050 -0.763498 1.073031 10 1 0 -1.197612 -0.952897 1.080549 11 1 0 0.280253 -1.180790 1.989710 12 6 0 0.508530 -1.445623 -0.111614 13 1 0 1.570053 -1.294756 -0.212823 14 6 0 -0.129050 -2.195196 -0.984509 15 1 0 0.378692 -2.667765 -1.803663 16 1 0 -1.186489 -2.374126 -0.915218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598363 2.1814048 1.7816237 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 218.7203396649 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= 6.20D-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\pm3412\downloads\Physical Computational\Gauche2 optimisation\gauche2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005881 Ang= 0.67 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.691646684 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000275519 0.000593727 -0.000455944 2 1 -0.000253631 -0.000182196 0.000204785 3 1 -0.000223952 -0.000271048 0.000141147 4 6 0.001053659 0.000071806 -0.000137052 5 1 -0.000459863 -0.000128422 0.000066161 6 6 0.000493353 0.000522224 -0.000473194 7 1 -0.000050666 0.000100032 0.000119411 8 1 -0.000209546 0.000055291 0.000276126 9 6 -0.000310447 -0.000699766 0.000392402 10 1 -0.000150892 0.000294575 -0.000116914 11 1 -0.000136962 0.000082093 -0.000036533 12 6 -0.000076266 -0.001020532 -0.000294678 13 1 0.000118843 0.000459439 0.000084473 14 6 -0.000368529 -0.000503445 0.000497029 15 1 0.000097139 0.000334098 -0.000135660 16 1 0.000202241 0.000292122 -0.000131557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053659 RMS 0.000363769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980659 RMS 0.000209706 Search for a local minimum. Step number 5 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 4 5 DE= -9.66D-05 DEPred=-1.16D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2449D-01 Trust test= 8.29D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00258 0.01262 0.01575 Eigenvalues --- 0.02681 0.02681 0.02684 0.03354 0.03997 Eigenvalues --- 0.04022 0.05262 0.05335 0.09101 0.09695 Eigenvalues --- 0.12710 0.12805 0.15077 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16065 0.20806 0.21956 Eigenvalues --- 0.22000 0.22531 0.27372 0.28519 0.29200 Eigenvalues --- 0.36897 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37541 Eigenvalues --- 0.53930 0.61578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10620872D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82465 0.23072 -0.05537 Iteration 1 RMS(Cart)= 0.01179115 RMS(Int)= 0.00006609 Iteration 2 RMS(Cart)= 0.00009256 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001131 ClnCor: largest displacement from symmetrization is 4.98D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R2 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R3 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R4 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R5 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R6 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R7 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R8 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R9 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R10 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R11 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R12 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R13 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R14 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R15 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 A1 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 A2 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A3 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A4 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A5 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A6 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A7 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A8 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A9 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A10 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A11 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A12 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A13 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A14 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A15 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A16 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A17 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A18 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A19 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A20 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A21 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A22 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A23 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A24 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 D1 0.00068 -0.00012 0.00099 0.00017 0.00116 0.00184 D2 -3.12759 -0.00046 -0.00290 -0.01361 -0.01650 3.13910 D3 3.13595 0.00044 0.00428 0.01031 0.01458 -3.13265 D4 0.00768 0.00010 0.00039 -0.00347 -0.00308 0.00461 D5 2.01773 0.00014 0.00121 0.01271 0.01392 2.03165 D6 -0.03459 0.00010 0.00258 0.00862 0.01120 -0.02339 D7 -2.16857 0.00022 0.00200 0.01152 0.01352 -2.15504 D8 -1.11106 -0.00019 -0.00253 -0.00052 -0.00305 -1.11411 D9 3.11980 -0.00023 -0.00116 -0.00460 -0.00577 3.11404 D10 0.98583 -0.00011 -0.00174 -0.00170 -0.00344 0.98238 D11 -1.01837 0.00004 -0.00802 0.02036 0.01234 -1.00603 D12 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D13 1.11956 -0.00005 -0.00740 0.01778 0.01039 1.12994 D14 1.08697 0.00004 -0.00784 0.02034 0.01249 1.09947 D15 -0.95293 -0.00005 -0.00705 0.01774 0.01069 -0.94224 D16 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D17 3.12688 0.00013 -0.00864 0.02293 0.01429 3.14118 D18 1.08697 0.00004 -0.00784 0.02034 0.01249 1.09947 D19 -1.01837 0.00004 -0.00802 0.02036 0.01234 -1.00603 D20 0.98583 -0.00011 -0.00174 -0.00170 -0.00344 0.98238 D21 -2.16857 0.00022 0.00200 0.01152 0.01352 -2.15504 D22 3.11980 -0.00023 -0.00116 -0.00460 -0.00577 3.11404 D23 -0.03459 0.00010 0.00258 0.00862 0.01120 -0.02339 D24 -1.11106 -0.00019 -0.00253 -0.00052 -0.00305 -1.11411 D25 2.01773 0.00014 0.00121 0.01271 0.01392 2.03165 D26 -3.12759 -0.00046 -0.00290 -0.01361 -0.01650 3.13910 D27 0.00768 0.00010 0.00039 -0.00347 -0.00308 0.00461 D28 0.00068 -0.00012 0.00099 0.00017 0.00116 0.00184 D29 3.13595 0.00044 0.00428 0.01031 0.01458 -3.13265 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.042302 0.001800 NO RMS Displacement 0.011830 0.001200 NO Predicted change in Energy=-2.793280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.265555 3.077207 -0.569256 2 1 0 -3.333804 4.003298 -0.031077 3 1 0 -3.613139 3.090269 -1.585971 4 6 0 -2.789801 1.984361 -0.012207 5 1 0 -2.458513 2.008461 1.012090 6 6 0 -2.665098 0.647467 -0.700032 7 1 0 -1.615002 0.374171 -0.764610 8 1 0 -3.047179 0.714577 -1.713204 9 6 0 -3.415511 -0.473503 0.064434 10 1 0 -3.033138 -0.540896 1.077477 11 1 0 -3.208045 -1.420883 -0.426473 12 6 0 -4.906116 -0.242467 0.090117 13 1 0 -5.372671 -0.135268 -0.874431 14 6 0 -5.637943 -0.163151 1.180574 15 1 0 -6.697185 0.005178 1.140426 16 1 0 -5.207229 -0.256904 2.160569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074567 1.824650 0.000000 4 C 1.315658 2.091029 2.092283 0.000000 5 H 2.072242 2.415307 3.041939 1.076809 0.000000 6 C 2.506249 3.486585 2.766035 1.508622 2.196895 7 H 3.173152 4.082024 3.470501 2.130487 2.557162 8 H 2.634070 3.705050 2.445488 2.138220 3.073743 9 C 3.609929 4.478565 3.932348 2.537416 2.823835 10 H 3.982011 4.687109 4.540453 2.761077 2.614133 11 H 4.500722 5.440027 4.675363 3.455753 3.793635 12 C 3.761176 4.529170 3.948188 3.073764 3.450721 13 H 3.853967 4.689984 3.742503 3.450721 4.080056 14 C 4.380644 4.912887 4.726345 3.761176 3.853967 15 H 4.912887 5.354411 5.144158 4.529170 4.689984 16 H 4.726345 5.144158 5.270793 3.948188 3.742503 6 7 8 9 10 6 C 0.000000 7 H 1.086997 0.000000 8 H 1.084900 1.751239 0.000000 9 C 1.550517 2.155852 2.169608 0.000000 10 H 2.169608 2.498348 3.060116 1.084900 0.000000 11 H 2.155852 2.423704 2.498348 1.086997 1.751239 12 C 2.537416 3.455753 2.761077 1.508622 2.138220 13 H 2.823835 3.793635 2.614133 2.196895 3.073743 14 C 3.609929 4.500722 3.982011 2.506249 2.634070 15 H 4.478565 5.440027 4.687109 3.486585 3.705050 16 H 3.932348 4.675363 4.540453 2.766035 2.445488 11 12 13 14 15 11 H 0.000000 12 C 2.130487 0.000000 13 H 2.557162 1.076809 0.000000 14 C 3.173152 1.315658 2.072242 0.000000 15 H 4.082024 2.091029 2.415307 1.073285 0.000000 16 H 3.470501 2.092283 3.041939 1.074567 1.824650 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 0.132489 2.186312 -0.988866 2 1 0 -0.374295 2.650912 -1.813037 3 1 0 1.192773 2.350023 -0.928101 4 6 0 -0.508068 1.450473 -0.106152 5 1 0 -1.570073 1.302530 -0.205029 6 6 0 0.132489 0.763854 1.074602 7 1 0 -0.270338 1.181314 1.993851 8 1 0 1.201830 0.946934 1.074815 9 6 0 -0.132489 -0.763854 1.074602 10 1 0 -1.201830 -0.946934 1.074815 11 1 0 0.270338 -1.181314 1.993851 12 6 0 0.508068 -1.450473 -0.106152 13 1 0 1.570073 -1.302530 -0.205029 14 6 0 -0.132489 -2.186312 -0.988866 15 1 0 0.374295 -2.650912 -1.813037 16 1 0 -1.192773 -2.350023 -0.928101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302292 2.1899979 1.7854537 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 218.7389091947 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= 6.23D-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\pm3412\downloads\Physical Computational\Gauche2 optimisation\gauche2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001239 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.691662671 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000194064 -0.000087131 0.000104131 2 1 0.000137272 0.000055442 -0.000076918 3 1 0.000099007 0.000068559 -0.000039581 4 6 -0.000507030 -0.000220098 -0.000029830 5 1 0.000165549 -0.000023524 -0.000041757 6 6 0.000342912 0.000303182 0.000051047 7 1 -0.000024892 -0.000019281 -0.000057848 8 1 0.000021199 0.000014303 -0.000019762 9 6 -0.000318513 -0.000326866 -0.000061825 10 1 -0.000006185 -0.000028877 0.000013130 11 1 0.000043023 0.000001682 0.000049839 12 6 0.000244821 0.000474616 0.000145652 13 1 0.000027991 -0.000164339 -0.000043732 14 6 0.000048568 0.000228360 -0.000039863 15 1 -0.000027384 -0.000162107 0.000028379 16 1 -0.000052273 -0.000113922 0.000018938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507030 RMS 0.000165027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209546 RMS 0.000086423 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.60D-05 DEPred=-2.79D-05 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7564D-01 Trust test= 5.72D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00266 0.01261 0.01691 Eigenvalues --- 0.02681 0.02682 0.02706 0.03907 0.04002 Eigenvalues --- 0.04226 0.05210 0.05340 0.09098 0.09664 Eigenvalues --- 0.12709 0.12800 0.14987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16103 0.20943 0.21963 Eigenvalues --- 0.22000 0.23025 0.27553 0.27861 0.28519 Eigenvalues --- 0.36800 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37538 Eigenvalues --- 0.53930 0.61574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.76122037D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70489 0.27248 0.01761 0.00502 Iteration 1 RMS(Cart)= 0.00697441 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R2 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R3 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R4 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R5 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R6 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R7 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R8 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R9 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R10 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R11 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R12 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R13 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R14 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R15 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 A1 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 A2 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A3 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A4 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A5 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A6 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A7 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A8 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A9 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A10 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A11 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A12 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A13 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A14 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A15 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A16 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A17 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A18 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A19 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A20 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A21 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A22 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A23 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A24 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 D1 0.00184 0.00007 -0.00016 0.00051 0.00035 0.00219 D2 3.13910 0.00021 0.00479 0.00050 0.00528 -3.13881 D3 -3.13265 -0.00017 -0.00381 -0.00007 -0.00388 -3.13653 D4 0.00461 -0.00003 0.00114 -0.00009 0.00105 0.00566 D5 2.03165 -0.00007 -0.00667 0.00001 -0.00666 2.02498 D6 -0.02339 -0.00009 -0.00577 -0.00071 -0.00648 -0.02987 D7 -2.15504 -0.00005 -0.00642 0.00084 -0.00558 -2.16063 D8 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D9 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D10 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98154 D11 -1.00603 -0.00004 -0.00470 -0.00417 -0.00887 -1.01490 D12 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D13 1.12994 -0.00011 -0.00416 -0.00589 -0.01004 1.11990 D14 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09164 D15 -0.94224 0.00001 -0.00411 -0.00386 -0.00797 -0.95021 D16 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D17 3.14118 0.00003 -0.00523 -0.00246 -0.00769 3.13348 D18 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09164 D19 -1.00603 -0.00004 -0.00470 -0.00417 -0.00887 -1.01490 D20 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98154 D21 -2.15504 -0.00005 -0.00642 0.00084 -0.00558 -2.16063 D22 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D23 -0.02339 -0.00009 -0.00577 -0.00071 -0.00648 -0.02987 D24 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D25 2.03165 -0.00007 -0.00667 0.00001 -0.00666 2.02498 D26 3.13910 0.00021 0.00479 0.00050 0.00528 -3.13881 D27 0.00461 -0.00003 0.00114 -0.00009 0.00105 0.00566 D28 0.00184 0.00007 -0.00016 0.00051 0.00035 0.00219 D29 -3.13265 -0.00017 -0.00381 -0.00007 -0.00388 -3.13653 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.023451 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.277239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.264751 3.077871 -0.573732 2 1 0 -3.333533 4.005066 -0.037517 3 1 0 -3.602997 3.091422 -1.593601 4 6 0 -2.795209 1.984571 -0.012234 5 1 0 -2.469938 2.009065 1.013991 6 6 0 -2.664139 0.647878 -0.698664 7 1 0 -1.613272 0.376625 -0.758976 8 1 0 -3.042053 0.714104 -1.713478 9 6 0 -3.416511 -0.473874 0.063084 10 1 0 -3.032925 -0.545606 1.075392 11 1 0 -3.212714 -1.420484 -0.430809 12 6 0 -4.905948 -0.237590 0.092459 13 1 0 -5.373271 -0.124199 -0.871020 14 6 0 -5.636747 -0.165756 1.184167 15 1 0 -6.696145 0.002138 1.146287 16 1 0 -5.205775 -0.269314 2.163077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073288 0.000000 3 H 1.074582 1.824487 0.000000 4 C 1.315696 2.091131 2.092454 0.000000 5 H 2.072423 2.415674 3.042179 1.076819 0.000000 6 C 2.506234 3.486533 2.766456 1.508348 2.196300 7 H 3.171503 4.079875 3.467813 2.130749 2.557763 8 H 2.633631 3.704624 2.445542 2.137580 3.072999 9 C 3.611573 4.480837 3.935825 2.536856 2.822270 10 H 3.987849 4.694416 4.547140 2.764278 2.616690 11 H 4.500926 5.441127 4.675650 3.455997 3.794861 12 C 3.758939 4.526534 3.952569 3.066623 3.439597 13 H 3.845451 4.680394 3.741152 3.439597 4.066132 14 C 4.386080 4.918645 4.739340 3.758939 3.845451 15 H 4.918645 5.360223 5.159286 4.526534 4.680394 16 H 4.739340 5.159286 5.289241 3.952569 3.741152 6 7 8 9 10 6 C 0.000000 7 H 1.086985 0.000000 8 H 1.084920 1.751108 0.000000 9 C 1.550694 2.156572 2.169719 0.000000 10 H 2.169719 2.496163 3.060188 1.084920 0.000000 11 H 2.156572 2.428067 2.496163 1.086985 1.751108 12 C 2.536856 3.455997 2.764278 1.508348 2.137580 13 H 2.822270 3.794861 2.616690 2.196300 3.072999 14 C 3.611573 4.500926 3.987849 2.506234 2.633631 15 H 4.480837 5.441127 4.694416 3.486533 3.704624 16 H 3.935825 4.675650 4.547140 2.766456 2.445542 11 12 13 14 15 11 H 0.000000 12 C 2.130749 0.000000 13 H 2.557763 1.076819 0.000000 14 C 3.171503 1.315696 2.072423 0.000000 15 H 4.079875 2.091131 2.415674 1.073288 0.000000 16 H 3.467813 2.092454 3.042179 1.074582 1.824487 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 0.127997 2.189301 -0.986883 2 1 0 -0.378584 2.653238 -1.811557 3 1 0 1.186165 2.363690 -0.919103 4 6 0 -0.510923 1.445684 -0.109461 5 1 0 -1.571361 1.290031 -0.213298 6 6 0 0.127997 0.764709 1.075093 7 1 0 -0.280637 1.181152 1.992224 8 1 0 1.196266 0.954009 1.079240 9 6 0 -0.127997 -0.764709 1.075093 10 1 0 -1.196266 -0.954009 1.079240 11 1 0 0.280637 -1.181152 1.992224 12 6 0 0.510923 -1.445684 -0.109461 13 1 0 1.571361 -1.290031 -0.213298 14 6 0 -0.127997 -2.189301 -0.986883 15 1 0 0.378584 -2.653238 -1.811557 16 1 0 -1.186165 -2.363690 -0.919103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385450 2.1889604 1.7850023 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 218.7517997924 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= 6.21D-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\pm3412\downloads\Physical Computational\Gauche2 optimisation\gauche2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001541 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.691666872 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 0.000044294 -0.000045212 0.000030103 2 1 -0.000011027 -0.000004796 0.000000396 3 1 0.000002005 0.000003558 -0.000005161 4 6 -0.000009648 0.000008217 -0.000002312 5 1 0.000001318 0.000013233 0.000006685 6 6 -0.000000608 0.000099237 -0.000073964 7 1 -0.000029588 -0.000010430 0.000012902 8 1 0.000003792 -0.000035146 -0.000030414 9 6 -0.000059527 -0.000040866 0.000100527 10 1 0.000044251 -0.000011488 0.000009193 11 1 0.000006041 0.000033285 -0.000002502 12 6 -0.000005888 0.000006864 0.000009174 13 1 -0.000014868 -0.000000081 -0.000000700 14 6 0.000025778 -0.000022804 -0.000061055 15 1 0.000004901 0.000010742 0.000002310 16 1 -0.000001227 -0.000004313 0.000004817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100527 RMS 0.000031710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062000 RMS 0.000018918 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -4.20D-06 DEPred=-4.28D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 2.4000D+00 9.5327D-02 Trust test= 9.82D-01 RLast= 3.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00279 0.01262 0.01671 Eigenvalues --- 0.02681 0.02681 0.02723 0.03949 0.04005 Eigenvalues --- 0.04656 0.05228 0.05339 0.09094 0.09652 Eigenvalues --- 0.12705 0.12844 0.15142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16176 0.21000 0.21961 Eigenvalues --- 0.22000 0.22670 0.27175 0.27799 0.28519 Eigenvalues --- 0.36845 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37248 0.37572 Eigenvalues --- 0.53930 0.61781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.65394133D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83476 0.11309 0.04654 -0.00334 0.00895 Iteration 1 RMS(Cart)= 0.00188474 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 6.47D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R2 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R3 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R4 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R5 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R6 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R7 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R8 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R9 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R10 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R11 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R12 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R13 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R14 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R15 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 A1 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 A2 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A3 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A4 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A5 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A6 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A7 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A8 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A9 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A10 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A11 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A12 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A13 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A14 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A15 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A16 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A17 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A18 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A19 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A20 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A21 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A22 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A23 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A24 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 D1 0.00219 -0.00001 -0.00004 -0.00030 -0.00034 0.00185 D2 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D3 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 D4 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D5 2.02498 0.00001 -0.00199 -0.00006 -0.00205 2.02294 D6 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D7 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D8 -1.11604 0.00001 -0.00180 0.00000 -0.00181 -1.11784 D9 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D10 0.98154 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D11 -1.01490 0.00000 0.00055 -0.00047 0.00008 -1.01483 D12 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D13 1.11990 0.00004 0.00076 -0.00011 0.00065 1.12055 D14 1.09164 -0.00002 0.00041 -0.00071 -0.00029 1.09134 D15 -0.95021 0.00000 0.00049 -0.00058 -0.00009 -0.95030 D16 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D17 3.13348 -0.00003 0.00034 -0.00083 -0.00050 3.13298 D18 1.09164 -0.00002 0.00041 -0.00071 -0.00029 1.09134 D19 -1.01490 0.00000 0.00055 -0.00047 0.00008 -1.01483 D20 0.98154 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D21 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D22 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D23 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D24 -1.11604 0.00001 -0.00180 0.00000 -0.00181 -1.11784 D25 2.02498 0.00001 -0.00199 -0.00006 -0.00205 2.02294 D26 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D27 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D28 0.00219 -0.00001 -0.00004 -0.00030 -0.00034 0.00185 D29 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007333 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262990 3.078876 -0.574889 2 1 0 -3.331686 4.006132 -0.038774 3 1 0 -3.599651 3.092820 -1.595285 4 6 0 -2.795562 1.985106 -0.012664 5 1 0 -2.471687 2.009361 1.014016 6 6 0 -2.664867 0.648279 -0.698860 7 1 0 -1.614056 0.376965 -0.759293 8 1 0 -3.042986 0.713912 -1.713672 9 6 0 -3.416748 -0.473338 0.063707 10 1 0 -3.032610 -0.544814 1.075860 11 1 0 -3.212841 -1.419940 -0.430090 12 6 0 -4.906234 -0.237506 0.093171 13 1 0 -5.373439 -0.122636 -0.870198 14 6 0 -5.637296 -0.167939 1.184789 15 1 0 -6.696713 -0.000170 1.146979 16 1 0 -5.206563 -0.273195 2.163631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074589 1.824464 0.000000 4 C 1.315644 2.091089 2.092433 0.000000 5 H 2.072352 2.415586 3.042143 1.076827 0.000000 6 C 2.506177 3.486479 2.766437 1.508327 2.196317 7 H 3.170697 4.079247 3.466604 2.130618 2.558295 8 H 2.634063 3.705043 2.446036 2.137892 3.073248 9 C 3.612433 4.481449 3.937408 2.536859 2.821352 10 H 3.988631 4.694993 4.548508 2.764339 2.615773 11 H 4.501425 5.441462 4.676783 3.455822 3.794056 12 C 3.760976 4.528252 3.955895 3.066943 3.438515 13 H 3.845891 4.680464 3.743157 3.438515 4.063969 14 C 4.390399 4.922988 4.744823 3.760976 3.845891 15 H 4.922988 5.364688 5.165113 4.528252 4.680464 16 H 4.744823 5.165113 5.295438 3.955895 3.743157 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084954 1.751061 0.000000 9 C 1.550760 2.156396 2.169870 0.000000 10 H 2.169870 2.495948 3.060390 1.084954 0.000000 11 H 2.156396 2.427624 2.495948 1.086954 1.751061 12 C 2.536859 3.455822 2.764339 1.508327 2.137892 13 H 2.821352 3.794056 2.615773 2.196317 3.073248 14 C 3.612433 4.501425 3.988631 2.506177 2.634063 15 H 4.481449 5.441462 4.694993 3.486479 3.705043 16 H 3.937408 4.676783 4.548508 2.766437 2.446036 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 H 2.558295 1.076827 0.000000 14 C 3.170697 1.315644 2.072352 0.000000 15 H 4.079247 2.091089 2.415586 1.073285 0.000000 16 H 3.466604 2.092433 3.042143 1.074589 1.824464 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 0.128651 2.191426 -0.985935 2 1 0 -0.377778 2.655608 -1.810560 3 1 0 1.186575 2.366951 -0.917170 4 6 0 -0.510086 1.446149 -0.109866 5 1 0 -1.570309 1.289608 -0.214636 6 6 0 0.128651 0.764633 1.074450 7 1 0 -0.279752 1.181134 1.991621 8 1 0 1.197096 0.953131 1.078850 9 6 0 -0.128651 -0.764633 1.074450 10 1 0 -1.197096 -0.953131 1.078850 11 1 0 0.279752 -1.181134 1.991621 12 6 0 0.510086 -1.446149 -0.109866 13 1 0 1.570309 -1.289608 -0.214636 14 6 0 -0.128651 -2.191426 -0.985935 15 1 0 0.377778 -2.655608 -1.810560 16 1 0 -1.186575 -2.366951 -0.917170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 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 218.7350201313 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= 6.21D-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\pm3412\downloads\Physical Computational\Gauche2 optimisation\gauche2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000163 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) = -231.691667013 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000007371 0.000017071 -0.000002224 2 1 0.000003246 0.000001393 -0.000001383 3 1 -0.000003494 -0.000001015 0.000000744 4 6 0.000000795 -0.000019404 -0.000004693 5 1 -0.000004844 -0.000002190 0.000000081 6 6 0.000025534 0.000033320 -0.000001929 7 1 0.000003994 -0.000009064 0.000001094 8 1 -0.000004254 -0.000006733 0.000009719 9 6 -0.000031108 -0.000027909 0.000004391 10 1 0.000002372 0.000008560 -0.000008888 11 1 0.000007524 -0.000002116 -0.000006182 12 6 0.000019514 -0.000000309 -0.000004278 13 1 0.000002267 0.000004691 0.000001057 14 6 -0.000014113 0.000003783 0.000011714 15 1 -0.000000902 -0.000003668 0.000000348 16 1 0.000000839 0.000003592 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033320 RMS 0.000010858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018437 RMS 0.000005624 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -1.41D-07 DEPred=-1.71D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00299 0.01262 0.01709 Eigenvalues --- 0.02681 0.02681 0.02782 0.04005 0.04292 Eigenvalues --- 0.04970 0.05190 0.05340 0.08857 0.09093 Eigenvalues --- 0.12705 0.12827 0.15003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16209 0.21031 0.21961 Eigenvalues --- 0.22000 0.22665 0.26403 0.27636 0.28519 Eigenvalues --- 0.36824 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37360 0.38090 Eigenvalues --- 0.53930 0.63380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.13011481D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97035 0.08213 -0.03731 -0.01627 0.00110 Iteration 1 RMS(Cart)= 0.00033101 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.46D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R5 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R6 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R7 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R8 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R9 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R10 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R11 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R13 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 A2 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A4 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A5 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A6 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A7 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A8 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A9 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A10 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A11 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A12 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A13 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A14 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A15 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A16 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A17 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A18 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A19 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A20 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A21 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A22 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A24 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 D1 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 D2 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D3 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 D4 0.00570 0.00000 0.00001 0.00003 0.00005 0.00575 D5 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D6 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03211 D7 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D8 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D9 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D10 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D11 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D12 -3.05647 0.00000 -0.00037 -0.00014 -0.00051 -3.05697 D13 1.12055 -0.00001 -0.00044 -0.00015 -0.00059 1.11996 D14 1.09134 0.00000 -0.00026 -0.00020 -0.00046 1.09089 D15 -0.95030 0.00000 -0.00030 -0.00013 -0.00042 -0.95072 D16 -3.05647 0.00000 -0.00037 -0.00014 -0.00051 -3.05697 D17 3.13298 0.00000 -0.00022 -0.00027 -0.00049 3.13250 D18 1.09134 0.00000 -0.00026 -0.00020 -0.00046 1.09089 D19 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D20 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D21 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D22 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D23 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03211 D24 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D25 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D26 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D27 0.00570 0.00000 0.00001 0.00003 0.00005 0.00575 D28 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 D29 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.009944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3156 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.085 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.085 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.299 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8384 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8624 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7073 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9739 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3188 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2864 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9813 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0435 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4587 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3928 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5558 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5558 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3928 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0435 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4587 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9813 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2864 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3188 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9739 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7073 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1058 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.8456 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.7218 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3268 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 115.9057 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -1.8337 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9391 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -64.0476 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 178.213 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.1076 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1452 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -175.1226 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.2028 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.5294 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -54.448 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -175.1226 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.5068 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.5294 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1452 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.1076 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9391 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 178.213 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -1.8337 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -64.0476 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 115.9057 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.8456 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.3268 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1058 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262990 3.078876 -0.574889 2 1 0 -3.331686 4.006132 -0.038774 3 1 0 -3.599651 3.092820 -1.595285 4 6 0 -2.795562 1.985106 -0.012664 5 1 0 -2.471687 2.009361 1.014016 6 6 0 -2.664867 0.648279 -0.698860 7 1 0 -1.614056 0.376965 -0.759293 8 1 0 -3.042986 0.713912 -1.713672 9 6 0 -3.416748 -0.473338 0.063707 10 1 0 -3.032610 -0.544814 1.075860 11 1 0 -3.212841 -1.419940 -0.430090 12 6 0 -4.906234 -0.237506 0.093171 13 1 0 -5.373439 -0.122636 -0.870198 14 6 0 -5.637296 -0.167939 1.184789 15 1 0 -6.696713 -0.000170 1.146979 16 1 0 -5.206563 -0.273195 2.163631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074589 1.824464 0.000000 4 C 1.315644 2.091089 2.092433 0.000000 5 H 2.072352 2.415586 3.042143 1.076827 0.000000 6 C 2.506177 3.486479 2.766437 1.508327 2.196317 7 H 3.170697 4.079247 3.466604 2.130618 2.558295 8 H 2.634063 3.705043 2.446036 2.137892 3.073248 9 C 3.612433 4.481449 3.937408 2.536859 2.821352 10 H 3.988631 4.694993 4.548508 2.764339 2.615773 11 H 4.501425 5.441462 4.676783 3.455822 3.794056 12 C 3.760976 4.528252 3.955895 3.066943 3.438515 13 H 3.845891 4.680464 3.743157 3.438515 4.063969 14 C 4.390399 4.922988 4.744823 3.760976 3.845891 15 H 4.922988 5.364688 5.165113 4.528252 4.680464 16 H 4.744823 5.165113 5.295438 3.955895 3.743157 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084954 1.751061 0.000000 9 C 1.550760 2.156396 2.169870 0.000000 10 H 2.169870 2.495948 3.060390 1.084954 0.000000 11 H 2.156396 2.427624 2.495948 1.086954 1.751061 12 C 2.536859 3.455822 2.764339 1.508327 2.137892 13 H 2.821352 3.794056 2.615773 2.196317 3.073248 14 C 3.612433 4.501425 3.988631 2.506177 2.634063 15 H 4.481449 5.441462 4.694993 3.486479 3.705043 16 H 3.937408 4.676783 4.548508 2.766437 2.446036 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 H 2.558295 1.076827 0.000000 14 C 3.170697 1.315644 2.072352 0.000000 15 H 4.079247 2.091089 2.415586 1.073285 0.000000 16 H 3.466604 2.092433 3.042143 1.074589 1.824464 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 0.128651 2.191426 -0.985935 2 1 0 -0.377778 2.655608 -1.810560 3 1 0 1.186575 2.366951 -0.917170 4 6 0 -0.510086 1.446149 -0.109866 5 1 0 -1.570309 1.289608 -0.214636 6 6 0 0.128651 0.764633 1.074450 7 1 0 -0.279752 1.181134 1.991621 8 1 0 1.197096 0.953131 1.078850 9 6 0 -0.128651 -0.764633 1.074450 10 1 0 -1.197096 -0.953131 1.078850 11 1 0 0.279752 -1.181134 1.991621 12 6 0 0.510086 -1.446149 -0.109866 13 1 0 1.570309 -1.289608 -0.214636 14 6 0 -0.128651 -2.191426 -0.985935 15 1 0 0.377778 -2.655608 -1.810560 16 1 0 -1.186575 -2.366951 -0.917170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97848 2.18675 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.396373 0.399980 0.549008 -0.040203 -0.078352 2 H 0.396373 0.467190 -0.021818 -0.051147 -0.002165 0.002631 3 H 0.399980 -0.021818 0.471999 -0.055068 0.002328 -0.001965 4 C 0.549008 -0.051147 -0.055068 5.266743 0.398151 0.267084 5 H -0.040203 -0.002165 0.002328 0.398151 0.461019 -0.041260 6 C -0.078352 0.002631 -0.001965 0.267084 -0.041260 5.458647 7 H 0.000533 -0.000064 0.000080 -0.048825 -0.000154 0.387698 8 H 0.001955 0.000056 0.002358 -0.050525 0.002267 0.391224 9 C 0.000849 -0.000071 0.000001 -0.090300 -0.000404 0.248406 10 H 0.000081 0.000001 0.000004 -0.001260 0.001946 -0.041192 11 H -0.000049 0.000001 0.000000 0.003923 -0.000024 -0.045026 12 C 0.000695 0.000006 0.000027 0.001770 0.000186 -0.090300 13 H 0.000059 0.000001 0.000028 0.000186 0.000019 -0.000404 14 C -0.000064 0.000004 0.000000 0.000695 0.000059 0.000849 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.000533 0.001955 0.000849 0.000081 -0.000049 0.000695 2 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 3 H 0.000080 0.002358 0.000001 0.000004 0.000000 0.000027 4 C -0.048825 -0.050525 -0.090300 -0.001260 0.003923 0.001770 5 H -0.000154 0.002267 -0.000404 0.001946 -0.000024 0.000186 6 C 0.387698 0.391224 0.248406 -0.041192 -0.045026 -0.090300 7 H 0.503827 -0.023227 -0.045026 -0.001292 -0.001411 0.003923 8 H -0.023227 0.500997 -0.041192 0.002907 -0.001292 -0.001260 9 C -0.045026 -0.041192 5.458647 0.391224 0.387698 0.267084 10 H -0.001292 0.002907 0.391224 0.500997 -0.023227 -0.050525 11 H -0.001411 -0.001292 0.387698 -0.023227 0.503827 -0.048825 12 C 0.003923 -0.001260 0.267084 -0.050525 -0.048825 5.266743 13 H -0.000024 0.001946 -0.041260 0.002267 -0.000154 0.398151 14 C -0.000049 0.000081 -0.078352 0.001955 0.000533 0.549008 15 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051147 16 H 0.000000 0.000004 -0.001965 0.002358 0.000080 -0.055068 13 14 15 16 1 C 0.000059 -0.000064 0.000004 0.000000 2 H 0.000001 0.000004 0.000000 0.000000 3 H 0.000028 0.000000 0.000000 0.000000 4 C 0.000186 0.000695 0.000006 0.000027 5 H 0.000019 0.000059 0.000001 0.000028 6 C -0.000404 0.000849 -0.000071 0.000001 7 H -0.000024 -0.000049 0.000001 0.000000 8 H 0.001946 0.000081 0.000001 0.000004 9 C -0.041260 -0.078352 0.002631 -0.001965 10 H 0.002267 0.001955 0.000056 0.002358 11 H -0.000154 0.000533 -0.000064 0.000080 12 C 0.398151 0.549008 -0.051147 -0.055068 13 H 0.461019 -0.040203 -0.002165 0.002328 14 C -0.040203 5.187656 0.396373 0.399980 15 H -0.002165 0.396373 0.467190 -0.021818 16 H 0.002328 0.399980 -0.021818 0.471999 Mulliken charges: 1 1 C -0.418525 2 H 0.209002 3 H 0.202046 4 C -0.190466 5 H 0.218206 6 C -0.457970 7 H 0.224010 8 H 0.213699 9 C -0.457970 10 H 0.213699 11 H 0.224010 12 C -0.190466 13 H 0.218206 14 C -0.418525 15 H 0.209002 16 H 0.202046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 4 C 0.027740 6 C -0.020262 9 C -0.020262 12 C 0.027740 14 C -0.007477 Electronic spatial extent (au): = 735.8749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4070 YY= -41.6939 ZZ= -38.3918 XY= 0.7704 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4239 YY= -2.8630 ZZ= 0.4391 XY= 0.7704 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2401 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8916 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1958 XYZ= 0.5190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7640 YYYY= -710.7378 ZZZZ= -250.2679 XXXY= 10.9840 XXXZ= 0.0000 YYYX= 18.3954 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3999 XXZZ= -59.5089 YYZZ= -136.8340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6597 N-N= 2.187350201313D+02 E-N=-9.757211374609D+02 KE= 2.312793724514D+02 Symmetry A KE= 1.166990422303D+02 Symmetry B KE= 1.145803302210D+02 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||gauche2 optimisation||0,1|C,-3.2629904958,3.0788764325,-0.5748893179|H,-3.3316 857472,4.0061318695,-0.0387740851|H,-3.5996510033,3.0928195867,-1.5952 848357|C,-2.7955623491,1.9851062411,-0.0126644589|H,-2.4716866151,2.00 9361463,1.0140160463|C,-2.6648672391,0.6482793284,-0.6988596556|H,-1.6 140555671,0.3769645821,-0.7592925062|H,-3.0429858441,0.7139118893,-1.7 136722754|C,-3.4167484938,-0.473337816,0.0637066911|H,-3.0326101298,-0 .5448135713,1.0758602859|H,-3.2128413072,-1.4199399475,-0.4300900839|C ,-4.9062337337,-0.2375056587,0.0931713754|H,-5.3734385395,-0.122635773 5,-0.8701983592|C,-5.6372955021,-0.1679386726,1.1847886258|H,-6.696712 941,-0.0001699326,1.1469790252|H,-5.206563069,-0.2731945421,2.16363105 16||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=7.504e-009| RMSF=1.086e-005|Dipole=0.1024,-0.0993965,-0.0452317|Quadrupole=-0.4565 93,-1.0859113,1.5425044,-1.21104,0.8885227,0.3619898|PG=C02 [X(C6H10)] ||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 13:13:53 2015.