Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\gauche hexadiene\Gau che 4\Gauche4_OPT_3-21G.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; ----------------- Opt_3-21G_Gauche4 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.28739 0.4069 -2.57081 C -1.07872 0.48178 -1.96248 H -3.15131 0.82475 -2.09759 H -2.37777 -0.07006 -3.52435 H -0.21479 0.06394 -2.4357 C -0.94863 1.16825 -0.59009 C 0.20188 0.51922 0.20153 H -1.86349 1.05551 -0.04675 H -0.74277 2.20891 -0.72992 H 1.11674 0.63196 -0.34181 H 0.29227 0.99619 1.15507 C -0.0944 -0.97855 0.40278 C 0.92667 -1.86474 0.49582 H -1.10645 -1.31952 0.46915 H 0.72081 -2.9054 0.63565 H 1.93871 -1.52377 0.42945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 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(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 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(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9998 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0002 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,7,10) 60.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 180.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) -60.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 180.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) 60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) -60.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) 60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) -180.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.9998 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9998 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 -2.287388 0.406904 -2.570814 2 6 0 -1.078717 0.481782 -1.962476 3 1 0 -3.151313 0.824747 -2.097589 4 1 0 -2.377771 -0.070059 -3.524353 5 1 0 -0.214793 0.063937 -2.435699 6 6 0 -0.948633 1.168254 -0.590093 7 6 0 0.201882 0.519221 0.201532 8 1 0 -1.863494 1.055512 -0.046753 9 1 0 -0.742773 2.208913 -0.729920 10 1 0 1.116743 0.631964 -0.341808 11 1 0 0.292266 0.996186 1.155071 12 6 0 -0.094403 -0.978549 0.402778 13 6 0 0.926666 -1.864738 0.495817 14 1 0 -1.106448 -1.319516 0.469146 15 1 0 0.720805 -2.905396 0.635646 16 1 0 1.938711 -1.523771 0.429446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 C 3.727598 2.514809 4.077158 4.569911 2.708485 8 H 2.640315 2.148263 2.432624 3.691219 3.067328 9 H 3.003658 2.148263 3.096369 3.959267 2.790944 10 H 4.075197 2.732978 4.619116 4.778395 2.545589 11 H 4.569911 3.444314 4.739981 5.492084 3.744306 12 C 3.946000 2.948875 4.341476 4.632654 3.026256 13 C 4.989461 3.946000 5.530731 5.504719 3.690055 14 H 3.690055 3.026256 3.920135 4.373264 3.338730 15 H 5.504720 4.632655 6.031404 5.911506 4.373265 16 H 5.530731 4.341476 6.148966 6.031403 3.920135 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 3.024610 2.468846 0.000000 11 H 2.148263 1.070000 2.468846 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 3.444314 2.148263 13 C 3.727598 2.509019 4.075197 4.569911 2.640315 14 H 2.708485 2.272510 2.545589 3.744306 3.067328 15 H 4.569911 3.490808 4.778395 5.492084 3.691219 16 H 4.077158 2.691159 4.619116 4.739981 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959266 2.105120 1.070000 2.425200 0.000000 16 H 3.096369 2.105120 1.070000 3.052261 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 -0.475738 2.448950 -0.798179 2 6 0 0.256667 1.451926 -0.244921 3 1 0 -1.410677 2.731747 -0.361354 4 1 0 -0.119071 2.953353 -1.671829 5 1 0 1.191604 1.169127 -0.681746 6 6 0 -0.256667 0.725963 1.012484 7 6 0 0.256667 -0.725963 1.012484 8 1 0 -1.326667 0.725963 1.012484 9 1 0 0.100000 1.230366 1.886136 10 1 0 1.326667 -0.725963 1.012484 11 1 0 -0.100000 -1.230366 1.886136 12 6 0 -0.256667 -1.451926 -0.244921 13 6 0 0.475738 -2.448950 -0.798179 14 1 0 -1.191604 -1.169127 -0.681746 15 1 0 0.119071 -2.953353 -1.671829 16 1 0 1.410677 -2.731747 -0.361354 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844318 1.9018216 1.6398818 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 216.5363471142 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.681054132 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 0.539290 0.400176 0.394075 -0.038003 -0.084850 2 C 0.539290 5.293341 -0.054481 -0.050820 0.397593 0.271019 3 H 0.400176 -0.054481 0.465351 -0.019006 0.001952 -0.001497 4 H 0.394075 -0.050820 -0.019006 0.464389 -0.001277 0.002624 5 H -0.038003 0.397593 0.001952 -0.001277 0.438812 -0.032816 6 C -0.084850 0.271019 -0.001497 0.002624 -0.032816 5.448517 7 C 0.002635 -0.089622 0.000017 -0.000076 -0.002712 0.248842 8 H -0.000016 -0.047461 0.001653 0.000058 0.001710 0.392358 9 H -0.001130 -0.045940 0.000268 -0.000059 0.001068 0.387871 10 H 0.000017 -0.001593 0.000002 0.000001 0.001734 -0.042700 11 H -0.000063 0.004053 0.000001 0.000000 0.000056 -0.043007 12 C -0.000078 -0.001670 -0.000001 -0.000002 0.001431 -0.089622 13 C -0.000010 -0.000078 0.000000 0.000000 0.000237 0.002635 14 H 0.000237 0.001431 0.000011 0.000003 0.000145 -0.002712 15 H 0.000000 -0.000002 0.000000 0.000000 0.000003 -0.000076 16 H 0.000000 -0.000001 0.000000 0.000000 0.000011 0.000017 7 8 9 10 11 12 1 C 0.002635 -0.000016 -0.001130 0.000017 -0.000063 -0.000078 2 C -0.089622 -0.047461 -0.045940 -0.001593 0.004053 -0.001670 3 H 0.000017 0.001653 0.000268 0.000002 0.000001 -0.000001 4 H -0.000076 0.000058 -0.000059 0.000001 0.000000 -0.000002 5 H -0.002712 0.001710 0.001068 0.001734 0.000056 0.001431 6 C 0.248842 0.392358 0.387871 -0.042700 -0.043007 -0.089622 7 C 5.448517 -0.042700 -0.043007 0.392358 0.387871 0.271019 8 H -0.042700 0.491849 -0.021926 0.003142 -0.001566 -0.001593 9 H -0.043007 -0.021926 0.490635 -0.001566 -0.001397 0.004053 10 H 0.392358 0.003142 -0.001566 0.491849 -0.021926 -0.047461 11 H 0.387871 -0.001566 -0.001397 -0.021926 0.490635 -0.045940 12 C 0.271019 -0.001593 0.004053 -0.047461 -0.045940 5.293341 13 C -0.084850 0.000017 -0.000063 -0.000016 -0.001130 0.539290 14 H -0.032816 0.001734 0.000056 0.001710 0.001068 0.397593 15 H 0.002624 0.000001 0.000000 0.000058 -0.000059 -0.050820 16 H -0.001497 0.000002 0.000001 0.001653 0.000268 -0.054481 13 14 15 16 1 C -0.000010 0.000237 0.000000 0.000000 2 C -0.000078 0.001431 -0.000002 -0.000001 3 H 0.000000 0.000011 0.000000 0.000000 4 H 0.000000 0.000003 0.000000 0.000000 5 H 0.000237 0.000145 0.000003 0.000011 6 C 0.002635 -0.002712 -0.000076 0.000017 7 C -0.084850 -0.032816 0.002624 -0.001497 8 H 0.000017 0.001734 0.000001 0.000002 9 H -0.000063 0.000056 0.000000 0.000001 10 H -0.000016 0.001710 0.000058 0.001653 11 H -0.001130 0.001068 -0.000059 0.000268 12 C 0.539290 0.397593 -0.050820 -0.054481 13 C 5.215629 -0.038003 0.394075 0.400176 14 H -0.038003 0.438812 -0.001277 0.001952 15 H 0.394075 -0.001277 0.464389 -0.019006 16 H 0.400176 0.001952 -0.019006 0.465351 Mulliken charges: 1 1 C -0.427910 2 C -0.215060 3 H 0.205554 4 H 0.210089 5 H 0.230057 6 C -0.456601 7 C -0.456601 8 H 0.222738 9 H 0.231134 10 H 0.222738 11 H 0.231134 12 C -0.215060 13 C -0.427910 14 H 0.230057 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 2 C 0.014996 6 C -0.002729 7 C -0.002729 12 C 0.014996 13 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= -37.3181 YY= -41.0930 ZZ= -38.5568 XY= -1.5092 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6712 YY= -2.1037 ZZ= 0.4325 XY= -1.5092 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= 0.5643 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.2700 XYZ= -2.2580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.8137 YYYY= -792.8771 ZZZZ= -212.3062 XXXY= 41.8099 XXXZ= 0.0000 YYYX= 25.6583 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -138.4065 XXZZ= -55.3012 YYZZ= -148.2374 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 21.4323 N-N= 2.165363471142D+02 E-N=-9.711865210544D+02 KE= 2.311233400960D+02 Symmetry A KE= 1.166614044029D+02 Symmetry B KE= 1.144619356931D+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 0.051240568 -0.001307792 0.018232242 2 6 -0.058238292 0.009424570 -0.007761092 3 1 -0.004672447 -0.001173641 -0.002416518 4 1 -0.005306030 0.000629770 -0.002134321 5 1 0.004461896 0.000866922 0.001996701 6 6 0.018930712 -0.016885745 -0.018162712 7 6 -0.025683580 -0.017708450 -0.000385836 8 1 -0.008805387 0.001415275 0.003581709 9 1 0.000518009 0.011474527 -0.000942979 10 1 0.009281577 0.001024196 -0.002273726 11 1 0.002742278 0.005227561 0.009898224 12 6 0.056440285 -0.018635558 0.002822389 13 6 -0.045800838 0.029174921 -0.003290579 14 1 -0.003634759 0.003370407 0.000275250 15 1 0.004849430 -0.002968883 0.000880147 16 1 0.003676579 -0.003928082 -0.000318899 ------------------------------------------------------------------- Cartesian Forces: Max 0.058238292 RMS 0.018011398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042839840 RMS 0.009034560 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=-1.46810409D-02 EMin= 2.36823803D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702747 RMS(Int)= 0.00152980 Iteration 2 RMS(Cart)= 0.00178659 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 6.27D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R2 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R3 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 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 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R7 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R8 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 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 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R13 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 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 0.00293 0.00000 0.01678 0.01678 2.11118 A2 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A3 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 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 0.00927 0.00000 0.04613 0.04591 1.95654 A8 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A9 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A10 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A11 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A12 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 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 0.01519 0.00000 0.06472 0.06472 2.15911 A20 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 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 3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 D2 0.00000 -0.00072 0.00000 -0.01840 -0.01844 -0.01845 D3 0.00000 -0.00045 0.00000 -0.00983 -0.00978 -0.00978 D4 3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D5 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D6 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D7 -1.57080 0.00143 0.00000 -0.01251 -0.01265 -1.58345 D8 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D9 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D10 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 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 3.14159 0.00182 0.00000 0.02376 0.02393 -3.11766 D15 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D16 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D17 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D18 1.04720 -0.00223 0.00000 -0.03165 -0.03186 1.01534 D19 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D20 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D21 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D22 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D23 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D24 -1.57080 0.00143 0.00000 -0.01251 -0.01265 -1.58345 D25 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D26 3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D27 0.00000 -0.00072 0.00000 -0.01840 -0.01844 -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 0.152045 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-7.838532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285183 0.413090 -2.589970 2 6 0 -1.127238 0.518529 -1.977292 3 1 0 -3.187279 0.768880 -2.130498 4 1 0 -2.362298 -0.032810 -3.562693 5 1 0 -0.240561 0.144396 -2.452377 6 6 0 -0.951595 1.157966 -0.606483 7 6 0 0.199056 0.499856 0.202023 8 1 0 -1.879429 1.058847 -0.057597 9 1 0 -0.745723 2.216066 -0.734912 10 1 0 1.131031 0.620195 -0.335486 11 1 0 0.296365 0.994918 1.163218 12 6 0 -0.040188 -0.986129 0.433233 13 6 0 0.923384 -1.876438 0.512015 14 1 0 -1.061100 -1.299662 0.539609 15 1 0 0.711138 -2.912904 0.689932 16 1 0 1.950960 -1.589409 0.397207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314278 0.000000 3 H 1.073071 2.080845 0.000000 4 H 1.072830 2.083950 1.836977 0.000000 5 H 2.066786 1.073256 3.029313 2.401244 0.000000 6 C 2.503500 1.522776 2.733549 3.485285 2.222660 7 C 3.738207 2.551239 4.120715 4.584469 2.713937 8 H 2.644722 2.131423 2.468091 3.702780 3.042545 9 H 3.010299 2.137918 3.162784 3.958169 2.738008 10 H 4.098305 2.793858 4.678887 4.800483 2.566881 11 H 4.592312 3.480861 4.799524 5.518963 3.752893 12 C 4.017159 3.042418 4.422325 4.718945 3.105638 13 C 5.015889 4.017159 5.556809 5.549588 3.771758 14 H 3.771758 3.105638 3.991112 4.486303 3.422071 15 H 5.549588 4.718945 6.058714 5.985464 4.486303 16 H 5.556809 4.422325 6.192926 6.058714 3.991112 6 7 8 9 10 6 C 0.000000 7 C 1.552672 0.000000 8 H 1.082578 2.167942 0.000000 9 H 1.085565 2.171597 1.755905 0.000000 10 H 2.167942 1.082578 3.054915 2.495707 0.000000 11 H 2.171597 1.085565 2.495707 2.485970 1.755905 12 C 2.551239 1.522776 2.793858 3.480861 2.131423 13 C 3.738207 2.503500 4.098305 4.592312 2.644722 14 H 2.713937 2.222660 2.566881 3.752893 3.042545 15 H 4.584469 3.485285 4.800483 5.518963 3.702780 16 H 4.120715 2.733549 4.678887 4.799524 2.468091 11 12 13 14 15 11 H 0.000000 12 C 2.137918 0.000000 13 C 3.010299 1.314278 0.000000 14 H 2.738008 1.073256 2.066786 0.000000 15 H 3.958169 2.083950 1.072830 2.401244 0.000000 16 H 3.162784 2.080845 1.073071 3.029313 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 6 0 0.549412 1.418529 -0.227379 3 1 0 -0.796772 2.992196 -0.430550 4 1 0 0.572449 2.937473 -1.653957 5 1 0 1.426974 0.944133 -0.623248 6 6 0 -0.085625 0.771600 0.996164 7 6 0 0.085625 -0.771600 0.996164 8 1 0 -1.140053 1.016566 1.008380 9 1 0 0.368723 1.187036 1.890274 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 6 0 -0.085625 -2.506482 -0.800602 14 1 0 -1.426974 -0.944133 -0.623248 15 1 0 -0.572449 -2.937473 -1.653957 16 1 0 0.796772 -2.992196 -0.430550 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314513 1.8576369 1.6099480 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 216.6049748001 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\gauche hexadiene\Gauche 4\Gauche4_OPT_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994003 0.000000 0.000000 0.109352 Ang= 12.56 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 0.001290617 -0.001277961 -0.000081473 2 6 0.000299959 0.001901830 0.005264296 3 1 -0.002630889 -0.000587486 -0.001751141 4 1 -0.002226653 0.000521482 -0.000200852 5 1 0.002767243 0.000834067 -0.000037429 6 6 0.004290149 -0.006152458 -0.003588610 7 6 -0.006422178 -0.004769692 -0.002267576 8 1 -0.000941792 0.002192312 0.001800203 9 1 0.000924094 0.000263124 0.001520630 10 1 0.001817589 0.002294295 0.000605404 11 1 -0.000553349 0.001636159 -0.000502282 12 6 0.001108693 0.005314542 -0.001395056 13 6 -0.001605663 -0.000335984 -0.000783884 14 1 -0.002368420 0.001209058 0.001132902 15 1 0.002220510 -0.000552952 0.000183979 16 1 0.002030092 -0.002490334 0.000100890 ------------------------------------------------------------------- Cartesian Forces: Max 0.006422178 RMS 0.002415136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005296344 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=-2.20129792D-03 EMin= 2.34642564D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443693 RMS(Int)= 0.00534165 Iteration 2 RMS(Cart)= 0.00742553 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 2.20D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R2 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R3 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 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 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R7 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R8 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 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 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R13 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 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 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A2 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A3 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 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 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A8 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A9 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A10 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A11 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A12 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 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 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A20 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 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 3.12866 -0.00005 -0.00084 0.00105 0.00025 3.12892 D2 -0.01845 -0.00022 -0.00120 -0.00975 -0.01099 -0.02944 D3 -0.00978 -0.00013 -0.00064 -0.00174 -0.00233 -0.01212 D4 3.12629 -0.00029 -0.00099 -0.01253 -0.01357 3.11272 D5 2.58121 -0.00023 -0.00239 -0.13099 -0.13337 2.44784 D6 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D7 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73013 D8 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D9 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D10 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 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 -3.11766 0.00166 0.00155 0.02794 0.02945 -3.08821 D15 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D16 1.06155 0.00048 0.00093 0.00374 0.00466 1.06621 D17 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D18 1.01534 -0.00099 -0.00207 -0.01519 -0.01724 0.99810 D19 3.12806 -0.00085 -0.00088 -0.01783 -0.01869 3.10937 D20 2.58121 -0.00023 -0.00239 -0.13099 -0.13337 2.44784 D21 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D22 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D23 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D24 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73013 D25 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 D26 3.12629 -0.00029 -0.00099 -0.01253 -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 0.453175 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234245 0.312433 -2.562585 2 6 0 -1.085601 0.553908 -1.969193 3 1 0 -3.175366 0.529071 -2.089906 4 1 0 -2.283824 -0.112880 -3.546713 5 1 0 -0.163875 0.312390 -2.470167 6 6 0 -0.935159 1.183767 -0.599787 7 6 0 0.192221 0.523240 0.221698 8 1 0 -1.871479 1.106112 -0.055390 9 1 0 -0.710839 2.241541 -0.712950 10 1 0 1.137808 0.648369 -0.297245 11 1 0 0.274457 1.035919 1.176899 12 6 0 -0.067733 -0.949315 0.463842 13 6 0 0.850054 -1.890493 0.423125 14 1 0 -1.086709 -1.205998 0.697693 15 1 0 0.616117 -2.917601 0.628500 16 1 0 1.875515 -1.675070 0.182106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315221 0.000000 3 H 1.075206 2.093396 0.000000 4 H 1.073246 2.090195 1.824619 0.000000 5 H 2.072431 1.076515 3.043128 2.415365 0.000000 6 C 2.509865 1.514803 2.769045 3.490640 2.202839 7 C 3.699244 2.536488 4.084629 4.553720 2.723490 8 H 2.654723 2.141303 2.484422 3.720929 3.062198 9 H 3.076259 2.136984 3.301887 4.005970 2.666197 10 H 4.076194 2.783502 4.672402 4.779761 2.555162 11 H 4.560785 3.461212 4.778095 5.493365 3.743891 12 C 3.930018 3.035687 4.285398 4.657814 3.195239 13 C 4.824961 3.930018 5.326689 5.361036 3.775167 14 H 3.775167 3.195239 3.891486 4.543454 3.632143 15 H 5.361036 4.657814 5.800399 5.805905 4.543454 16 H 5.326689 4.285398 5.960845 5.800399 3.891486 6 7 8 9 10 6 C 0.000000 7 C 1.543411 0.000000 8 H 1.085861 2.162262 0.000000 9 H 1.087204 2.154447 1.751762 0.000000 10 H 2.162262 1.085861 3.053495 2.475582 0.000000 11 H 2.154447 1.087204 2.475582 2.448645 1.751762 12 C 2.536488 1.514803 2.783502 3.461212 2.141303 13 C 3.699244 2.509865 4.076194 4.560785 2.654723 14 H 2.723490 2.202839 2.555162 3.743891 3.062198 15 H 4.553720 3.490640 4.779761 5.493365 3.720929 16 H 4.084629 2.769045 4.672402 4.778095 2.484422 11 12 13 14 15 11 H 0.000000 12 C 2.136984 0.000000 13 C 3.076259 1.315221 0.000000 14 H 2.666197 1.076515 2.072431 0.000000 15 H 4.005970 2.090195 1.073246 2.415365 0.000000 16 H 3.301887 2.093396 1.075206 3.043128 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 6 0 0.576875 1.403946 -0.186654 3 1 0 -0.874619 2.849203 -0.618748 4 1 0 0.592453 2.841853 -1.703590 5 1 0 1.525982 0.984630 -0.473454 6 6 0 -0.075354 0.768018 1.023645 7 6 0 0.075354 -0.768018 1.023645 8 1 0 -1.129457 1.027270 1.050974 9 1 0 0.380986 1.163536 1.927709 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 6 0 -0.075354 -2.411303 -0.867472 14 1 0 -1.525982 -0.984630 -0.473454 15 1 0 -0.592453 -2.841853 -1.703590 16 1 0 0.874619 -2.849203 -0.618748 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913652 1.9548541 1.6650679 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 217.3375734109 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\gauche hexadiene\Gauche 4\Gauche4_OPT_3-21G.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.690662102 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 -0.001008713 -0.000828913 -0.000044551 2 6 0.001053947 0.001623753 0.001709415 3 1 0.000285207 0.000089456 -0.000154607 4 1 -0.000022652 -0.000353481 0.000100230 5 1 -0.000066517 0.000756885 -0.000393951 6 6 -0.001362506 -0.001085643 -0.001438535 7 6 0.000737277 -0.002117335 -0.000278822 8 1 0.000124265 0.000810220 -0.000599204 9 1 0.000227072 -0.000311975 -0.000204611 10 1 0.000026880 -0.000035924 0.001014362 11 1 -0.000338209 -0.000257369 -0.000100657 12 6 -0.000245201 0.002519363 0.000512020 13 6 0.000699560 -0.000754842 -0.000804619 14 1 0.000223397 0.000046795 0.000824864 15 1 -0.000066928 -0.000105428 -0.000346286 16 1 -0.000266878 0.000004438 0.000204950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519363 RMS 0.000808379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001659158 RMS 0.000466581 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=-9.43010182D-04 EMin= 1.59253393D-03 Quartic linear search produced a step of 0.57722. Iteration 1 RMS(Cart)= 0.15727895 RMS(Int)= 0.01147050 Iteration 2 RMS(Cart)= 0.02181086 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 9.68D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R2 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R3 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 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 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R7 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R8 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 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 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R13 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 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 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A2 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A3 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 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 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A8 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A9 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A10 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A11 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A12 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 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 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A20 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 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 3.12892 0.00002 0.00015 -0.00477 -0.00462 3.12429 D2 -0.02944 0.00023 -0.00634 0.02120 0.01485 -0.01459 D3 -0.01212 0.00021 -0.00135 0.00573 0.00439 -0.00773 D4 3.11272 0.00042 -0.00784 0.03170 0.02386 3.13658 D5 2.44784 -0.00060 -0.07699 -0.14395 -0.22091 2.22693 D6 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D7 -1.73013 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D8 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D9 -2.83531 -0.00061 -0.09091 -0.12026 -0.21118 -3.04649 D10 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 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 -3.08821 -0.00002 0.01700 -0.00893 0.00805 -3.08017 D15 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D16 1.06621 -0.00009 0.00269 -0.00429 -0.00161 1.06460 D17 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D18 0.99810 0.00016 -0.00995 0.00615 -0.00378 0.99432 D19 3.10937 0.00000 -0.01079 0.00325 -0.00753 3.10184 D20 2.44784 -0.00060 -0.07699 -0.14395 -0.22091 2.22693 D21 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D22 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D23 -2.83531 -0.00061 -0.09091 -0.12026 -0.21118 -3.04649 D24 -1.73013 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D25 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 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 -0.00477 -0.00462 3.12429 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.623974 0.001800 NO RMS Displacement 0.173893 0.001200 NO Predicted change in Energy=-1.014898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135324 0.159497 -2.502492 2 6 0 -1.021701 0.606145 -1.962132 3 1 0 -3.078170 0.198878 -1.987069 4 1 0 -2.156542 -0.275348 -3.483766 5 1 0 -0.095477 0.532798 -2.507575 6 6 0 -0.908813 1.234114 -0.595862 7 6 0 0.182837 0.559790 0.264365 8 1 0 -1.863875 1.180907 -0.081478 9 1 0 -0.663803 2.287904 -0.705993 10 1 0 1.148550 0.667557 -0.220766 11 1 0 0.244878 1.078987 1.217893 12 6 0 -0.111460 -0.898207 0.512192 13 6 0 0.721267 -1.890555 0.280998 14 1 0 -1.092169 -1.103980 0.907978 15 1 0 0.458243 -2.911851 0.481525 16 1 0 1.702899 -1.731243 -0.127891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315918 0.000000 3 H 1.075254 2.096557 0.000000 4 H 1.073516 2.092908 1.820546 0.000000 5 H 2.073729 1.077395 3.046126 2.419511 0.000000 6 C 2.508859 1.507907 2.777280 3.489311 2.192717 7 C 3.631749 2.531867 3.979118 4.496513 2.786008 8 H 2.641642 2.139268 2.463772 3.712397 3.071355 9 H 3.150063 2.129387 3.440110 4.063810 2.578582 10 H 4.030909 2.783185 4.604851 4.739185 2.606772 11 H 4.511329 3.455483 4.699896 5.450379 3.780645 12 C 3.781942 3.035439 4.031286 4.531886 3.341709 13 C 4.484489 3.781942 4.893422 5.006408 3.783629 14 H 3.783629 3.341709 3.744721 4.594228 3.916432 15 H 5.006408 4.531886 5.317594 5.432475 4.594228 16 H 4.893422 4.031286 5.480924 5.317594 3.744721 6 7 8 9 10 6 C 0.000000 7 C 1.544799 0.000000 8 H 1.086079 2.166662 0.000000 9 H 1.087489 2.155174 1.748038 0.000000 10 H 2.166662 1.086079 3.059025 2.479031 0.000000 11 H 2.155174 1.087489 2.479031 2.447145 1.748038 12 C 2.531867 1.507907 2.783185 3.455483 2.139268 13 C 3.631749 2.508859 4.030909 4.511329 2.641642 14 H 2.786008 2.192717 2.606772 3.780645 3.071355 15 H 4.496513 3.489311 4.739185 5.450379 3.712397 16 H 3.979118 2.777280 4.604851 4.699896 2.463772 11 12 13 14 15 11 H 0.000000 12 C 2.129387 0.000000 13 C 3.150063 1.315918 0.000000 14 H 2.578582 1.077395 2.073729 0.000000 15 H 4.063810 2.092908 1.073516 2.419511 0.000000 16 H 3.440110 2.096557 1.075254 3.046126 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 6 0 0.510452 1.429305 -0.131822 3 1 0 -1.153787 2.485741 -0.845829 4 1 0 0.384260 2.688920 -1.798468 5 1 0 1.550074 1.196612 -0.292503 6 6 0 -0.113406 0.764029 1.069008 7 6 0 0.113406 -0.764029 1.069008 8 1 0 -1.178292 0.975211 1.100416 9 1 0 0.321503 1.180579 1.974531 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 6 0 0.113406 -2.239375 -0.960210 14 1 0 -1.550074 -1.196612 -0.292503 15 1 0 -0.384260 -2.688920 -1.798468 16 1 0 1.153787 -2.485741 -0.845829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901495 2.1438245 1.7624681 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 218.5893483505 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\gauche hexadiene\Gauche 4\Gauche4_OPT_3-21G.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.691550118 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 -0.000697036 -0.000751296 0.000097117 2 6 0.000578772 -0.000656764 -0.000642706 3 1 0.000691279 0.000751343 0.000382866 4 1 0.000693441 0.000177245 0.000011222 5 1 -0.000705382 0.000335151 -0.000454166 6 6 -0.002980527 0.001792808 -0.000209754 7 6 0.003304062 -0.000135373 0.001098429 8 1 0.000420031 -0.000453517 -0.000468393 9 1 0.000545245 -0.000294965 0.000134664 10 1 -0.000603415 -0.000485941 -0.000035321 11 1 -0.000579505 0.000119453 -0.000228770 12 6 -0.000840415 -0.000683606 -0.000075967 13 6 0.000451032 -0.000508956 -0.000772833 14 1 0.000691818 -0.000404636 0.000416910 15 1 -0.000599602 0.000303482 0.000246532 16 1 -0.000369797 0.000895573 0.000500169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304062 RMS 0.000863671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002060383 RMS 0.000498205 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=-4.24224902D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925815 RMS(Int)= 0.00166192 Iteration 2 RMS(Cart)= 0.00208966 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001799 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R2 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R3 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 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 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R7 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R8 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 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 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R13 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 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 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A2 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A3 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 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 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A8 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A9 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A10 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A11 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A12 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 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 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A20 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 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 3.12429 0.00044 -0.00072 0.02368 0.02294 -3.13595 D2 -0.01459 0.00026 0.00230 0.00459 0.00690 -0.00768 D3 -0.00773 0.00006 0.00068 0.00639 0.00705 -0.00068 D4 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D5 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D6 0.09250 0.00009 -0.03561 -0.02230 -0.05791 0.03459 D7 -1.95393 -0.00023 -0.03467 -0.02913 -0.06380 -2.01773 D8 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98583 D9 -3.04649 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D10 1.19026 -0.00040 -0.03178 -0.04741 -0.07920 1.11106 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 -3.08017 -0.00028 0.00125 -0.04796 -0.04671 -3.12688 D15 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D16 1.06460 -0.00015 -0.00025 -0.04598 -0.04623 1.01837 D17 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D18 0.99432 0.00002 -0.00059 -0.04080 -0.04139 0.95293 D19 3.10184 0.00001 -0.00117 -0.04240 -0.04356 3.05828 D20 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D21 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98583 D22 0.09250 0.00009 -0.03561 -0.02230 -0.05791 0.03459 D23 -3.04649 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D24 -1.95393 -0.00023 -0.03467 -0.02913 -0.06380 -2.01773 D25 1.19026 -0.00040 -0.03178 -0.04741 -0.07920 1.11106 D26 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D27 -0.01459 0.00026 0.00230 0.00459 0.00690 -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 0.207141 0.001800 NO RMS Displacement 0.059597 0.001200 NO Predicted change in Energy=-1.164172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.097786 0.122123 -2.498721 2 6 0 -1.005607 0.630937 -1.970928 3 1 0 -3.029357 0.096740 -1.963438 4 1 0 -2.110460 -0.286360 -3.491253 5 1 0 -0.092627 0.642412 -2.542042 6 6 0 -0.911339 1.237782 -0.593235 7 6 0 0.186713 0.563036 0.265446 8 1 0 -1.868330 1.161873 -0.087111 9 1 0 -0.675445 2.295262 -0.682973 10 1 0 1.146253 0.652005 -0.233677 11 1 0 0.261653 1.097924 1.208972 12 6 0 -0.120717 -0.887969 0.539770 13 6 0 0.675476 -1.895464 0.254556 14 1 0 -1.068015 -1.075255 1.016619 15 1 0 0.410385 -2.909938 0.484134 16 1 0 1.630542 -1.749715 -0.216189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315414 0.000000 3 H 1.074707 2.093081 0.000000 4 H 1.073376 2.091297 1.823555 0.000000 5 H 2.072014 1.076956 3.042519 2.415630 0.000000 6 C 2.506637 1.508371 2.768652 3.487034 2.196043 7 C 3.613026 2.535272 3.940617 4.484558 2.822467 8 H 2.636209 2.138913 2.450122 3.707315 3.074028 9 H 3.168995 2.130214 3.466120 4.075595 2.554941 10 H 3.991865 2.765679 4.553692 4.700905 2.619822 11 H 4.501792 3.454820 4.679455 5.443829 3.795143 12 C 3.763179 3.064916 3.961804 4.535433 3.440991 13 C 4.397974 3.763179 4.755435 4.937787 3.853798 14 H 3.853798 3.440991 3.755153 4.693608 4.070114 15 H 4.937787 4.535433 5.182909 5.389019 4.693608 16 H 4.755435 3.961804 5.308195 5.182909 3.755153 6 7 8 9 10 6 C 0.000000 7 C 1.548655 0.000000 8 H 1.085244 2.169355 0.000000 9 H 1.087181 2.154860 1.750028 0.000000 10 H 2.169355 1.085244 3.060907 2.494142 0.000000 11 H 2.154860 1.087181 2.494142 2.427184 1.750028 12 C 2.535272 1.508371 2.765679 3.454820 2.138913 13 C 3.613026 2.506637 3.991865 4.501792 2.636209 14 H 2.822467 2.196043 2.619822 3.795143 3.074028 15 H 4.484558 3.487034 4.700905 5.443829 3.707315 16 H 3.940617 2.768652 4.553692 4.679455 2.450122 11 12 13 14 15 11 H 0.000000 12 C 2.130214 0.000000 13 C 3.168995 1.315414 0.000000 14 H 2.554941 1.076956 2.072014 0.000000 15 H 4.075595 2.091297 1.073376 2.415630 0.000000 16 H 3.466120 2.093081 1.074707 3.042519 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 2.195197 -0.984509 2 6 0 0.508530 1.445623 -0.111614 3 1 0 -1.186490 2.374126 -0.915218 4 1 0 0.378692 2.667766 -1.803663 5 1 0 1.570052 1.294756 -0.212823 6 6 0 -0.129050 0.763498 1.073031 7 6 0 0.129050 -0.763498 1.073031 8 1 0 -1.197613 0.952897 1.080548 9 1 0 0.280253 1.180790 1.989710 10 1 0 1.197613 -0.952897 1.080548 11 1 0 -0.280253 -1.180790 1.989710 12 6 0 -0.508530 -1.445623 -0.111614 13 6 0 0.129050 -2.195197 -0.984509 14 1 0 -1.570052 -1.294756 -0.212823 15 1 0 -0.378692 -2.667766 -1.803663 16 1 0 1.186490 -2.374126 -0.915218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598377 2.1814042 1.7816234 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 218.7203352683 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\gauche hexadiene\Gauche 4\Gauche4_OPT_3-21G.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.691646686 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 -0.000644311 0.000258176 -0.000392983 2 6 0.000000541 0.001007454 -0.000345066 3 1 0.000222460 -0.000190521 0.000240297 4 1 0.000228654 -0.000255569 0.000147800 5 1 0.000053247 -0.000420463 0.000229555 6 6 -0.000591983 0.000482084 -0.000396490 7 6 0.000637320 -0.000249825 0.000521021 8 1 0.000178617 -0.000286130 -0.000097139 9 1 0.000045377 -0.000102911 -0.000119085 10 1 -0.000267957 -0.000171549 -0.000148257 11 1 -0.000091882 -0.000135329 -0.000008653 12 6 0.000241710 0.000233571 0.001010473 13 6 0.000621250 -0.000376316 0.000329639 14 1 -0.000137769 -0.000012534 -0.000461717 15 1 -0.000267438 0.000056882 -0.000254331 16 1 -0.000227836 0.000162979 -0.000255065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010473 RMS 0.000363756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980666 RMS 0.000209699 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 8.2448D-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=-1.10613067D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82467 0.23070 -0.05537 Iteration 1 RMS(Cart)= 0.01179154 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 6.21D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R2 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R3 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 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 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R7 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R8 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 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 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R13 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 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 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A2 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A3 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 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 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A8 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A9 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A10 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A11 1.89201 0.00000 0.00077 -0.00145 -0.00068 1.89132 A12 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A13 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A14 1.89201 0.00000 0.00077 -0.00145 -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 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A20 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 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 -3.13595 -0.00044 -0.00428 -0.01031 -0.01458 3.13265 D2 -0.00768 -0.00010 -0.00039 0.00347 0.00308 -0.00461 D3 -0.00068 0.00012 -0.00099 -0.00017 -0.00116 -0.00184 D4 3.12759 0.00046 0.00290 0.01361 0.01650 -3.13910 D5 2.16857 -0.00022 -0.00200 -0.01152 -0.01353 2.15504 D6 0.03459 -0.00010 -0.00258 -0.00862 -0.01120 0.02339 D7 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D8 -0.98583 0.00011 0.00174 0.00170 0.00344 -0.98238 D9 -3.11980 0.00023 0.00116 0.00460 0.00577 -3.11404 D10 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 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 -3.12688 -0.00013 0.00864 -0.02293 -0.01429 -3.14117 D15 -1.08697 -0.00004 0.00784 -0.02033 -0.01249 -1.09947 D16 1.01837 -0.00004 0.00802 -0.02036 -0.01234 1.00603 D17 -1.08697 -0.00004 0.00784 -0.02033 -0.01249 -1.09947 D18 0.95293 0.00005 0.00705 -0.01774 -0.01069 0.94224 D19 3.05828 0.00005 0.00722 -0.01776 -0.01054 3.04774 D20 2.16857 -0.00022 -0.00200 -0.01152 -0.01353 2.15504 D21 -0.98583 0.00011 0.00174 0.00170 0.00344 -0.98238 D22 0.03459 -0.00010 -0.00258 -0.00862 -0.01120 0.02339 D23 -3.11980 0.00023 0.00116 0.00460 0.00577 -3.11404 D24 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D25 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 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 0.035858 0.001800 NO RMS Displacement 0.011830 0.001200 NO Predicted change in Energy=-2.793092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090316 0.116423 -2.496577 2 6 0 -1.002838 0.639311 -1.972234 3 1 0 -3.018292 0.077765 -1.956150 4 1 0 -2.097752 -0.300844 -3.485401 5 1 0 -0.089139 0.652543 -2.541881 6 6 0 -0.911985 1.240820 -0.591701 7 6 0 0.188458 0.565633 0.266932 8 1 0 -1.868708 1.157225 -0.087023 9 1 0 -0.679025 2.299170 -0.676476 10 1 0 1.145254 0.649599 -0.237546 11 1 0 0.267204 1.104114 1.207889 12 6 0 -0.121066 -0.883950 0.547721 13 6 0 0.667095 -1.894429 0.249911 14 1 0 -1.068294 -1.068943 1.025274 15 1 0 0.395066 -2.908831 0.471109 16 1 0 1.615676 -1.750214 -0.233919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315658 0.000000 3 H 1.074567 2.092283 0.000000 4 H 1.073285 2.091029 1.824650 0.000000 5 H 2.072242 1.076809 3.041939 2.415307 0.000000 6 C 2.506249 1.508622 2.766035 3.486585 2.196895 7 C 3.609929 2.537416 3.932348 4.478565 2.823835 8 H 2.634070 2.138220 2.445488 3.705050 3.073743 9 H 3.173152 2.130487 3.470501 4.082024 2.557162 10 H 3.982011 2.761077 4.540453 4.687109 2.614133 11 H 4.500722 3.455753 4.675363 5.440027 3.793635 12 C 3.761176 3.073763 3.948188 4.529169 3.450721 13 C 4.380644 3.761176 4.726345 4.912886 3.853966 14 H 3.853966 3.450721 3.742502 4.689984 4.080055 15 H 4.912886 4.529169 5.144157 5.354410 4.689984 16 H 4.726345 3.948188 5.270792 5.144157 3.742502 6 7 8 9 10 6 C 0.000000 7 C 1.550517 0.000000 8 H 1.084900 2.169608 0.000000 9 H 1.086997 2.155852 1.751239 0.000000 10 H 2.169608 1.084900 3.060116 2.498348 0.000000 11 H 2.155852 1.086997 2.498348 2.423704 1.751239 12 C 2.537416 1.508622 2.761077 3.455753 2.138220 13 C 3.609929 2.506249 3.982011 4.500722 2.634070 14 H 2.823835 2.196895 2.614133 3.793635 3.073743 15 H 4.478565 3.486585 4.687109 5.440027 3.705050 16 H 3.932348 2.766035 4.540453 4.675363 2.445488 11 12 13 14 15 11 H 0.000000 12 C 2.130487 0.000000 13 C 3.173152 1.315658 0.000000 14 H 2.557162 1.076809 2.072242 0.000000 15 H 4.082024 2.091029 1.073285 2.415307 0.000000 16 H 3.470501 2.092283 1.074567 3.041939 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 2.186311 -0.988866 2 6 0 0.508069 1.450473 -0.106152 3 1 0 -1.192772 2.350023 -0.928101 4 1 0 0.374295 2.650911 -1.813037 5 1 0 1.570073 1.302529 -0.205030 6 6 0 -0.132489 0.763854 1.074602 7 6 0 0.132489 -0.763854 1.074602 8 1 0 -1.201829 0.946934 1.074815 9 1 0 0.270338 1.181314 1.993851 10 1 0 1.201829 -0.946934 1.074815 11 1 0 -0.270338 -1.181314 1.993851 12 6 0 -0.508069 -1.450473 -0.106152 13 6 0 0.132489 -2.186311 -0.988866 14 1 0 -1.570073 -1.302529 -0.205030 15 1 0 -0.374295 -2.650911 -1.813037 16 1 0 1.192772 -2.350023 -0.928101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302283 2.1899984 1.7854539 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 218.7389127989 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\gauche hexadiene\Gauche 4\Gauche4_OPT_3-21G.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 0.000104067 -0.000191972 0.000091763 2 6 0.000009561 -0.000417433 0.000363442 3 1 -0.000053424 0.000088872 -0.000072934 4 1 -0.000073337 0.000138059 -0.000058294 5 1 -0.000000010 0.000171590 -0.000016228 6 6 -0.000056425 0.000240096 -0.000388943 7 6 0.000062474 -0.000209105 0.000405559 8 1 -0.000020922 0.000022318 -0.000010433 9 1 -0.000043628 -0.000002641 0.000049272 10 1 0.000024645 -0.000003247 0.000020658 11 1 0.000048123 0.000025666 -0.000036927 12 6 -0.000074560 0.000084451 -0.000541978 13 6 -0.000140132 0.000007214 -0.000190826 14 1 0.000047982 0.000074168 0.000147997 15 1 0.000100576 0.000001483 0.000133113 16 1 0.000065010 -0.000029520 0.000104757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541978 RMS 0.000165030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000209558 RMS 0.000086424 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=-1.76131367D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70488 0.27250 0.01760 0.00502 Iteration 1 RMS(Cart)= 0.00697439 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 5.75D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R2 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R3 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 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 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R7 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R8 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 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 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R13 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 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 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A2 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A3 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 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 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A8 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A9 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A10 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A11 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A12 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 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 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A20 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 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 3.13265 0.00017 0.00381 0.00007 0.00388 3.13653 D2 -0.00461 0.00003 -0.00114 0.00009 -0.00105 -0.00566 D3 -0.00184 -0.00007 0.00016 -0.00051 -0.00035 -0.00219 D4 -3.13910 -0.00021 -0.00479 -0.00050 -0.00528 3.13881 D5 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D6 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D7 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D8 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D9 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D10 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 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 -3.14117 -0.00003 0.00523 0.00246 0.00769 -3.13348 D15 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D16 1.00603 0.00004 0.00470 0.00417 0.00887 1.01490 D17 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D18 0.94224 -0.00001 0.00411 0.00386 0.00797 0.95021 D19 3.04774 0.00005 0.00413 0.00487 0.00901 3.05675 D20 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D21 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D22 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D23 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D24 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D25 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 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 0.021525 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.277475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094362 0.118302 -2.495470 2 6 0 -1.003752 0.634222 -1.970635 3 1 0 -3.023921 0.089155 -1.957142 4 1 0 -2.104104 -0.299144 -3.484202 5 1 0 -0.089474 0.641202 -2.539481 6 6 0 -0.910876 1.241238 -0.592949 7 6 0 0.187340 0.565163 0.268152 8 1 0 -1.867962 1.162193 -0.088180 9 1 0 -0.675163 2.298654 -0.681532 10 1 0 1.145831 0.651411 -0.232755 11 1 0 0.262614 1.100899 1.210944 12 6 0 -0.121451 -0.885515 0.542554 13 6 0 0.671637 -1.893769 0.250165 14 1 0 -1.070939 -1.072870 1.014687 15 1 0 0.401743 -2.908867 0.470803 16 1 0 1.624179 -1.746880 -0.225032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.074582 2.092454 0.000000 4 H 1.073288 2.091131 1.824487 0.000000 5 H 2.072423 1.076819 3.042179 2.415674 0.000000 6 C 2.506234 1.508348 2.766456 3.486533 2.196300 7 C 3.611573 2.536856 3.935825 4.480837 2.822270 8 H 2.633631 2.137580 2.445542 3.704624 3.072999 9 H 3.171503 2.130749 3.467813 4.079875 2.557763 10 H 3.987849 2.764278 4.547140 4.694416 2.616690 11 H 4.500926 3.455997 4.675651 5.441127 3.794861 12 C 3.758939 3.066623 3.952569 4.526534 3.439597 13 C 4.386080 3.758939 4.739340 4.918645 3.845451 14 H 3.845451 3.439597 3.741152 4.680394 4.066132 15 H 4.918645 4.526534 5.159286 5.360223 4.680394 16 H 4.739340 3.952569 5.289241 5.159286 3.741152 6 7 8 9 10 6 C 0.000000 7 C 1.550694 0.000000 8 H 1.084920 2.169719 0.000000 9 H 1.086985 2.156572 1.751108 0.000000 10 H 2.169719 1.084920 3.060188 2.496163 0.000000 11 H 2.156572 1.086985 2.496163 2.428067 1.751108 12 C 2.536856 1.508348 2.764278 3.455997 2.137580 13 C 3.611573 2.506234 3.987849 4.500926 2.633631 14 H 2.822270 2.196300 2.616690 3.794861 3.072999 15 H 4.480837 3.486533 4.694416 5.441127 3.704624 16 H 3.935825 2.766456 4.547140 4.675651 2.445542 11 12 13 14 15 11 H 0.000000 12 C 2.130749 0.000000 13 C 3.171503 1.315696 0.000000 14 H 2.557763 1.076819 2.072423 0.000000 15 H 4.079875 2.091131 1.073288 2.415674 0.000000 16 H 3.467813 2.092454 1.074582 3.042179 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 6 0 0.510923 1.445684 -0.109461 3 1 0 -1.186165 2.363690 -0.919103 4 1 0 0.378583 2.653238 -1.811557 5 1 0 1.571361 1.290031 -0.213298 6 6 0 -0.127997 0.764709 1.075093 7 6 0 0.127997 -0.764709 1.075093 8 1 0 -1.196266 0.954009 1.079240 9 1 0 0.280637 1.181152 1.992224 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 6 0 0.127997 -2.189301 -0.986883 14 1 0 -1.571361 -1.290031 -0.213298 15 1 0 -0.378583 -2.653238 -1.811557 16 1 0 1.186165 -2.363690 -0.919103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385450 2.1889603 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 218.7517993073 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\gauche hexadiene\Gauche 4\Gauche4_OPT_3-21G.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 0.000054620 0.000042621 0.000010621 2 6 -0.000007454 -0.000010137 -0.000002769 3 1 -0.000005890 0.000002566 -0.000001424 4 1 0.000001107 -0.000009375 0.000007463 5 1 -0.000000632 -0.000003535 -0.000014444 6 6 -0.000112570 -0.000001059 -0.000051435 7 6 0.000097664 -0.000075301 0.000010492 8 1 -0.000008100 0.000019796 0.000041438 9 1 0.000011905 -0.000029040 0.000012869 10 1 0.000020008 0.000041208 -0.000008730 11 1 -0.000017741 -0.000000858 -0.000028899 12 6 0.000003602 -0.000009593 -0.000007810 13 6 -0.000037250 0.000046363 0.000037090 14 1 -0.000002726 -0.000013670 0.000005220 15 1 -0.000002626 0.000001594 -0.000011635 16 1 0.000006082 -0.000001581 0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112570 RMS 0.000031710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. 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 0.61780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.65388518D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83476 0.11309 0.04655 -0.00334 0.00895 Iteration 1 RMS(Cart)= 0.00188470 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 2.12D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R2 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R3 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 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 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R7 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R8 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 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 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R13 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 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 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A2 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A3 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 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 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A8 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A9 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A10 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A11 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A12 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 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 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A20 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 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 3.13653 0.00001 0.00003 0.00017 0.00021 3.13674 D2 -0.00566 0.00000 -0.00016 0.00011 -0.00005 -0.00570 D3 -0.00219 0.00001 0.00004 0.00030 0.00035 -0.00185 D4 3.13881 0.00001 -0.00015 0.00024 0.00009 3.13890 D5 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D6 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D7 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D8 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D9 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D10 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 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 -3.13348 0.00003 -0.00034 0.00083 0.00050 -3.13298 D15 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D16 1.01490 0.00000 -0.00055 0.00047 -0.00008 1.01483 D17 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D18 0.95021 0.00000 -0.00049 0.00058 0.00009 0.95030 D19 3.05675 -0.00002 -0.00063 0.00034 -0.00028 3.05647 D20 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D21 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D22 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D23 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D24 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D25 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 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 0.00035 -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 0.006238 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095595 0.120057 -2.496392 2 6 0 -1.004438 0.633899 -1.970785 3 1 0 -3.025568 0.092456 -1.958684 4 1 0 -2.105439 -0.297293 -3.485160 5 1 0 -0.089854 0.639497 -2.539170 6 6 0 -0.911349 1.240526 -0.592965 7 6 0 0.187573 0.564648 0.267510 8 1 0 -1.868169 1.161418 -0.087630 9 1 0 -0.675716 2.297938 -0.681426 10 1 0 1.145886 0.651400 -0.233725 11 1 0 0.262941 1.100457 1.210218 12 6 0 -0.120924 -0.886003 0.542269 13 6 0 0.673170 -1.893984 0.251912 14 1 0 -1.071034 -1.073598 1.013073 15 1 0 0.403395 -2.909093 0.472632 16 1 0 1.626461 -1.746932 -0.221749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315644 0.000000 3 H 1.074589 2.092433 0.000000 4 H 1.073285 2.091089 1.824464 0.000000 5 H 2.072352 1.076827 3.042143 2.415586 0.000000 6 C 2.506177 1.508327 2.766437 3.486479 2.196317 7 C 3.612433 2.536859 3.937408 4.481449 2.821352 8 H 2.634063 2.137892 2.446036 3.705043 3.073248 9 H 3.170697 2.130618 3.466604 4.079247 2.558295 10 H 3.988631 2.764339 4.548508 4.694993 2.615773 11 H 4.501425 3.455822 4.676783 5.441462 3.794056 12 C 3.760976 3.066943 3.955895 4.528252 3.438515 13 C 4.390399 3.760976 4.744823 4.922988 3.845891 14 H 3.845891 3.438515 3.743157 4.680464 4.063969 15 H 4.922988 4.528252 5.165113 5.364688 4.680464 16 H 4.744823 3.955895 5.295438 5.165113 3.743157 6 7 8 9 10 6 C 0.000000 7 C 1.550760 0.000000 8 H 1.084954 2.169870 0.000000 9 H 1.086954 2.156396 1.751061 0.000000 10 H 2.169870 1.084954 3.060390 2.495948 0.000000 11 H 2.156396 1.086954 2.495948 2.427624 1.751061 12 C 2.536859 1.508327 2.764339 3.455822 2.137892 13 C 3.612433 2.506177 3.988631 4.501425 2.634063 14 H 2.821352 2.196317 2.615773 3.794056 3.073248 15 H 4.481449 3.486479 4.694993 5.441462 3.705043 16 H 3.937408 2.766437 4.548508 4.676783 2.446036 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 C 3.170697 1.315644 0.000000 14 H 2.558295 1.076827 2.072352 0.000000 15 H 4.079247 2.091089 1.073285 2.415586 0.000000 16 H 3.466604 2.092433 1.074589 3.042143 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 6 0 0.510086 1.446149 -0.109866 3 1 0 -1.186575 2.366951 -0.917170 4 1 0 0.377778 2.655608 -1.810560 5 1 0 1.570309 1.289608 -0.214636 6 6 0 -0.128651 0.764633 1.074450 7 6 0 0.128651 -0.764633 1.074450 8 1 0 -1.197096 0.953131 1.078850 9 1 0 0.279752 1.181134 1.991621 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 6 0 0.128651 -2.191426 -0.985935 14 1 0 -1.570309 -1.289608 -0.214636 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 218.7350201532 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\gauche hexadiene\Gauche 4\Gauche4_OPT_3-21G.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 -0.000011429 -0.000009953 -0.000011000 2 6 0.000005702 0.000006282 0.000018089 3 1 0.000000631 -0.000003254 0.000001673 4 1 -0.000001402 0.000003124 -0.000001635 5 1 0.000000448 -0.000004073 0.000003388 6 6 -0.000014427 0.000017177 -0.000035534 7 6 0.000013045 -0.000024256 0.000031739 8 1 0.000011038 -0.000005275 0.000002866 9 1 0.000006006 0.000005383 0.000005852 10 1 -0.000011505 0.000002886 -0.000004147 11 1 -0.000003151 0.000009241 0.000001989 12 6 -0.000000668 0.000019509 -0.000004261 13 6 0.000006104 -0.000017329 -0.000003628 14 1 -0.000001087 0.000000801 -0.000005142 15 1 0.000001983 -0.000000146 0.000003232 16 1 -0.000001289 -0.000000116 -0.000003481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035534 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=-5.13011368D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97034 0.08214 -0.03731 -0.01627 0.00110 Iteration 1 RMS(Cart)= 0.00033102 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 3.70D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 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 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R7 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R8 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 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 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 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 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A2 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A3 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 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 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A8 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A9 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A10 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A11 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A12 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 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 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A20 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 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 3.13674 0.00000 -0.00005 -0.00007 -0.00012 3.13662 D2 -0.00570 0.00000 -0.00001 -0.00003 -0.00005 -0.00575 D3 -0.00185 0.00000 -0.00005 -0.00007 -0.00012 -0.00197 D4 3.13890 0.00000 -0.00002 -0.00004 -0.00006 3.13884 D5 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D6 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D7 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D8 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D9 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D10 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 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 -3.13298 0.00000 0.00022 0.00027 0.00049 -3.13250 D15 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D16 1.01483 0.00000 0.00033 0.00021 0.00054 1.01536 D17 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D18 0.95030 0.00000 0.00030 0.00013 0.00042 0.95072 D19 3.05647 0.00000 0.00037 0.00014 0.00051 3.05697 D20 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D21 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D22 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D23 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D24 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D25 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 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 0.001099 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.009941D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3156 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0733 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,8) 1.085 -DE/DX = 0.0 ! ! R8 R(6,9) 1.087 -DE/DX = 0.0 ! ! R9 R(7,10) 1.085 -DE/DX = 0.0 ! ! R10 R(7,11) 1.087 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3156 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8384 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.299 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.7073 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.9739 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.3188 -DE/DX = 0.0 ! ! A7 A(2,6,7) 112.0435 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9813 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.2864 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.5558 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3928 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.4587 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.5558 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.3928 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.0435 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.4587 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9813 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.2864 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.9739 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.3188 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7073 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.299 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.7218 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.3268 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1058 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.8456 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 123.9391 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 1.8337 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -115.9057 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -56.1076 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -178.213 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 64.0476 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) 58.1452 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 175.1226 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) -64.2028 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) -179.5068 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) -62.5294 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) 58.1452 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -62.5294 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) 54.448 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 175.1226 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 123.9391 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -56.1076 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 1.8337 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -178.213 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -115.9057 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 64.0476 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.8456 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.3268 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1058 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095595 0.120057 -2.496392 2 6 0 -1.004438 0.633899 -1.970785 3 1 0 -3.025568 0.092456 -1.958684 4 1 0 -2.105439 -0.297293 -3.485160 5 1 0 -0.089854 0.639497 -2.539170 6 6 0 -0.911349 1.240526 -0.592965 7 6 0 0.187573 0.564648 0.267510 8 1 0 -1.868169 1.161418 -0.087630 9 1 0 -0.675716 2.297938 -0.681426 10 1 0 1.145886 0.651400 -0.233725 11 1 0 0.262941 1.100457 1.210218 12 6 0 -0.120924 -0.886003 0.542269 13 6 0 0.673170 -1.893984 0.251912 14 1 0 -1.071034 -1.073598 1.013073 15 1 0 0.403395 -2.909093 0.472632 16 1 0 1.626461 -1.746932 -0.221749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315644 0.000000 3 H 1.074589 2.092433 0.000000 4 H 1.073285 2.091089 1.824464 0.000000 5 H 2.072352 1.076827 3.042143 2.415586 0.000000 6 C 2.506177 1.508327 2.766437 3.486479 2.196317 7 C 3.612433 2.536859 3.937408 4.481449 2.821352 8 H 2.634063 2.137892 2.446036 3.705043 3.073248 9 H 3.170697 2.130618 3.466604 4.079247 2.558295 10 H 3.988631 2.764339 4.548508 4.694993 2.615773 11 H 4.501425 3.455822 4.676783 5.441462 3.794056 12 C 3.760976 3.066943 3.955895 4.528252 3.438515 13 C 4.390399 3.760976 4.744823 4.922988 3.845891 14 H 3.845891 3.438515 3.743157 4.680464 4.063969 15 H 4.922988 4.528252 5.165113 5.364688 4.680464 16 H 4.744823 3.955895 5.295438 5.165113 3.743157 6 7 8 9 10 6 C 0.000000 7 C 1.550760 0.000000 8 H 1.084954 2.169870 0.000000 9 H 1.086954 2.156396 1.751061 0.000000 10 H 2.169870 1.084954 3.060390 2.495948 0.000000 11 H 2.156396 1.086954 2.495948 2.427624 1.751061 12 C 2.536859 1.508327 2.764339 3.455822 2.137892 13 C 3.612433 2.506177 3.988631 4.501425 2.634063 14 H 2.821352 2.196317 2.615773 3.794056 3.073248 15 H 4.481449 3.486479 4.694993 5.441462 3.705043 16 H 3.937408 2.766437 4.548508 4.676783 2.446036 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 C 3.170697 1.315644 0.000000 14 H 2.558295 1.076827 2.072352 0.000000 15 H 4.079247 2.091089 1.073285 2.415586 0.000000 16 H 3.466604 2.092433 1.074589 3.042143 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 6 0 0.510086 1.446149 -0.109866 3 1 0 -1.186575 2.366951 -0.917170 4 1 0 0.377778 2.655608 -1.810560 5 1 0 1.570309 1.289608 -0.214636 6 6 0 -0.128651 0.764633 1.074450 7 6 0 0.128651 -0.764633 1.074450 8 1 0 -1.197096 0.953131 1.078850 9 1 0 0.279752 1.181134 1.991621 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 6 0 0.128651 -2.191426 -0.985935 14 1 0 -1.570309 -1.289608 -0.214636 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 0.549008 0.399980 0.396373 -0.040203 -0.078352 2 C 0.549008 5.266743 -0.055068 -0.051147 0.398151 0.267084 3 H 0.399980 -0.055068 0.471999 -0.021818 0.002328 -0.001965 4 H 0.396373 -0.051147 -0.021818 0.467190 -0.002165 0.002631 5 H -0.040203 0.398151 0.002328 -0.002165 0.461019 -0.041260 6 C -0.078352 0.267084 -0.001965 0.002631 -0.041260 5.458647 7 C 0.000849 -0.090300 0.000001 -0.000071 -0.000404 0.248406 8 H 0.001955 -0.050525 0.002358 0.000056 0.002267 0.391224 9 H 0.000533 -0.048825 0.000080 -0.000064 -0.000154 0.387698 10 H 0.000081 -0.001260 0.000004 0.000001 0.001946 -0.041192 11 H -0.000049 0.003923 0.000000 0.000001 -0.000024 -0.045026 12 C 0.000695 0.001770 0.000027 0.000006 0.000186 -0.090300 13 C -0.000064 0.000695 0.000000 0.000004 0.000059 0.000849 14 H 0.000059 0.000186 0.000028 0.000001 0.000019 -0.000404 15 H 0.000004 0.000006 0.000000 0.000000 0.000001 -0.000071 16 H 0.000000 0.000027 0.000000 0.000000 0.000028 0.000001 7 8 9 10 11 12 1 C 0.000849 0.001955 0.000533 0.000081 -0.000049 0.000695 2 C -0.090300 -0.050525 -0.048825 -0.001260 0.003923 0.001770 3 H 0.000001 0.002358 0.000080 0.000004 0.000000 0.000027 4 H -0.000071 0.000056 -0.000064 0.000001 0.000001 0.000006 5 H -0.000404 0.002267 -0.000154 0.001946 -0.000024 0.000186 6 C 0.248406 0.391224 0.387698 -0.041192 -0.045026 -0.090300 7 C 5.458647 -0.041192 -0.045026 0.391224 0.387698 0.267084 8 H -0.041192 0.500997 -0.023227 0.002907 -0.001292 -0.001260 9 H -0.045026 -0.023227 0.503827 -0.001292 -0.001411 0.003923 10 H 0.391224 0.002907 -0.001292 0.500997 -0.023227 -0.050525 11 H 0.387698 -0.001292 -0.001411 -0.023227 0.503827 -0.048825 12 C 0.267084 -0.001260 0.003923 -0.050525 -0.048825 5.266743 13 C -0.078352 0.000081 -0.000049 0.001955 0.000533 0.549008 14 H -0.041260 0.001946 -0.000024 0.002267 -0.000154 0.398151 15 H 0.002631 0.000001 0.000001 0.000056 -0.000064 -0.051147 16 H -0.001965 0.000004 0.000000 0.002358 0.000080 -0.055068 13 14 15 16 1 C -0.000064 0.000059 0.000004 0.000000 2 C 0.000695 0.000186 0.000006 0.000027 3 H 0.000000 0.000028 0.000000 0.000000 4 H 0.000004 0.000001 0.000000 0.000000 5 H 0.000059 0.000019 0.000001 0.000028 6 C 0.000849 -0.000404 -0.000071 0.000001 7 C -0.078352 -0.041260 0.002631 -0.001965 8 H 0.000081 0.001946 0.000001 0.000004 9 H -0.000049 -0.000024 0.000001 0.000000 10 H 0.001955 0.002267 0.000056 0.002358 11 H 0.000533 -0.000154 -0.000064 0.000080 12 C 0.549008 0.398151 -0.051147 -0.055068 13 C 5.187656 -0.040203 0.396373 0.399980 14 H -0.040203 0.461019 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467190 -0.021818 16 H 0.399980 0.002328 -0.021818 0.471999 Mulliken charges: 1 1 C -0.418525 2 C -0.190466 3 H 0.202046 4 H 0.209002 5 H 0.218206 6 C -0.457970 7 C -0.457970 8 H 0.213699 9 H 0.224010 10 H 0.213699 11 H 0.224010 12 C -0.190466 13 C -0.418525 14 H 0.218206 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 2 C 0.027740 6 C -0.020262 7 C -0.020262 12 C 0.027740 13 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= 2.187350201532D+02 E-N=-9.757211375076D+02 KE= 2.312793724532D+02 Symmetry A KE= 1.166990422305D+02 Symmetry B KE= 1.145803302227D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|PEW11|17-Mar-2014| 0||# opt hf/3-21g geom=connectivity||Opt_3-21G_Gauche4||0,1|C,-2.09559 48012,0.120057429,-2.4963916472|C,-1.0044376201,0.6338985406,-1.970784 9372|H,-3.0255681288,0.0924562937,-1.9586840048|H,-2.1054394834,-0.297 2927765,-3.4851601307|H,-0.0898539201,0.6394973731,-2.5391703481|C,-0. 9113490119,1.240525839,-0.5929645253|C,0.1875732513,0.5646482834,0.267 5104956|H,-1.8681693091,1.161417929,-0.0876301581|H,-0.675716376,2.297 938142,-0.6814262329|H,1.1458856334,0.651399979,-0.2337254636|H,0.2629 411782,1.1004573408,1.2102179375|C,-0.1209237196,-0.8860027604,0.54226 9342|C,0.6731700709,-1.8939844231,0.2519124668|H,-1.0710336392,-1.0735 984724,1.013072545|H,0.4033953956,-2.9090931465,0.4726320401|H,1.62646 05076,-1.7469323262,-0.221748536||Version=EM64W-G09RevD.01|State=1-A|H F=-231.691667|RMSD=7.504e-009|RMSF=1.086e-005|Dipole=0.0253814,0.13002 59,0.0697166|Quadrupole=0.9453012,-0.2616213,-0.6836799,0.7020806,-1.5 347253,0.8411893|PG=C02 [X(C6H10)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 14:03:50 2014.