Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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 12-Mar-2014 ****************************************** %chk=H:\Physical Comp\Optimisation of hexadiene (Gauch 3).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; ----------------------------------- Optimisation of hexadiene (Gauch 3) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14942 0.75536 -1.01248 C 0.14942 -0.75536 -1.01248 H -1.20826 0.9095 -1.01248 H -0.27619 -1.20313 -1.88614 H 1.20826 -0.9095 -1.01248 C -0.46314 -1.39981 0.24492 C 0.11801 -2.49194 0.79818 H -1.34759 -0.98529 0.68175 H -0.3076 -2.9397 1.67183 H 1.00246 -2.90646 0.36135 C 0.46314 1.39981 0.24492 C -0.11801 2.49194 0.79818 H 1.34759 0.98529 0.68175 H 0.3076 2.9397 1.67183 H -1.00246 2.90646 0.36135 H 0.27619 1.20313 -1.88614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.54 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(2,6) 1.54 estimate D2E/DX2 ! ! R8 R(6,7) 1.3552 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,9) 1.07 estimate D2E/DX2 ! ! R11 R(7,10) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.3552 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A13 A(2,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(2,6,8) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,9) 120.0 estimate D2E/DX2 ! ! A17 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A18 A(9,7,10) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(11,12,14) 120.0 estimate D2E/DX2 ! ! A23 A(11,12,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,12,15) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -60.0 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 60.0 estimate D2E/DX2 ! ! D7 D(16,1,2,4) -60.0 estimate D2E/DX2 ! ! D8 D(16,1,2,5) 60.0 estimate D2E/DX2 ! ! D9 D(16,1,2,6) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,11,12) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,11,13) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,11,12) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,11,13) 150.0 estimate D2E/DX2 ! ! D14 D(16,1,11,12) 90.0 estimate D2E/DX2 ! ! D15 D(16,1,11,13) -90.0 estimate D2E/DX2 ! ! D16 D(1,2,6,7) -150.0 estimate D2E/DX2 ! ! D17 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D18 D(4,2,6,7) 90.0 estimate D2E/DX2 ! ! D19 D(4,2,6,8) -90.0 estimate D2E/DX2 ! ! D20 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D21 D(5,2,6,8) 150.0 estimate D2E/DX2 ! ! D22 D(2,6,7,9) -179.9999 estimate D2E/DX2 ! ! D23 D(2,6,7,10) 0.0001 estimate D2E/DX2 ! ! D24 D(8,6,7,9) 0.0001 estimate D2E/DX2 ! ! D25 D(8,6,7,10) -179.9999 estimate D2E/DX2 ! ! D26 D(1,11,12,14) -179.9999 estimate D2E/DX2 ! ! D27 D(1,11,12,15) 0.0001 estimate D2E/DX2 ! ! D28 D(13,11,12,14) 0.0001 estimate D2E/DX2 ! ! D29 D(13,11,12,15) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149416 0.755364 -1.012484 2 6 0 0.149416 -0.755364 -1.012484 3 1 0 -1.208257 0.909496 -1.012484 4 1 0 -0.276189 -1.203129 -1.886136 5 1 0 1.208257 -0.909496 -1.012484 6 6 0 -0.463137 -1.399811 0.244921 7 6 0 0.118009 -2.491938 0.798179 8 1 0 -1.347588 -0.985285 0.681746 9 1 0 -0.307597 -2.939703 1.671829 10 1 0 1.002460 -2.906463 0.361354 11 6 0 0.463137 1.399811 0.244921 12 6 0 -0.118009 2.491938 0.798179 13 1 0 1.347588 0.985285 0.681746 14 1 0 0.307597 2.939703 1.671829 15 1 0 -1.002460 2.906463 0.361354 16 1 0 0.276189 1.203129 -1.886136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 2.148263 1.070000 2.468846 0.000000 5 H 2.148263 1.070000 3.024610 1.747303 0.000000 6 C 2.514809 1.540000 2.732978 2.148263 2.148263 7 C 3.727598 2.509019 4.075197 3.003658 2.640315 8 H 2.708485 2.272510 2.545589 2.790944 3.067328 9 H 4.569911 3.490808 4.778395 3.959267 3.691219 10 H 4.077159 2.691159 4.619116 3.096368 2.432624 11 C 1.540000 2.514809 2.148263 3.444314 2.732978 12 C 2.509019 3.727598 2.640315 4.569911 4.075197 13 H 2.272510 2.708485 3.067328 3.744306 2.545589 14 H 3.490808 4.569911 3.691219 5.492084 4.778395 15 H 2.691159 4.077159 2.432624 4.739981 4.619116 16 H 1.070000 2.148263 1.747303 2.468846 2.468846 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 2.105120 1.070000 2.425200 0.000000 10 H 2.105120 1.070000 3.052261 1.853294 0.000000 11 C 2.948875 3.946000 3.026256 4.632654 4.341476 12 C 3.946000 4.989461 3.690055 5.504720 5.530732 13 H 3.026256 3.690055 3.338730 4.373264 3.920136 14 H 4.632654 5.504720 4.373264 5.911505 6.031404 15 H 4.341476 5.530732 3.920136 6.031404 6.148967 16 H 3.444314 4.569911 3.744306 5.492084 4.739981 11 12 13 14 15 11 C 0.000000 12 C 1.355200 0.000000 13 H 1.070000 2.105120 0.000000 14 H 2.105120 1.070000 2.425200 0.000000 15 H 2.105120 1.070000 3.052261 1.853294 0.000000 16 H 2.148263 3.003658 2.790944 3.959267 3.096368 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 -0.256667 -0.725963 1.012484 2 6 0 0.256667 0.725963 1.012484 3 1 0 -1.326667 -0.725963 1.012484 4 1 0 -0.100000 1.230366 1.886136 5 1 0 1.326667 0.725963 1.012484 6 6 0 -0.256667 1.451926 -0.244921 7 6 0 0.475738 2.448950 -0.798179 8 1 0 -1.191604 1.169127 -0.681746 9 1 0 0.119071 2.953353 -1.671829 10 1 0 1.410676 2.731747 -0.361354 11 6 0 0.256667 -1.451926 -0.244921 12 6 0 -0.475738 -2.448950 -0.798179 13 1 0 1.191604 -1.169127 -0.681746 14 1 0 -0.119071 -2.953353 -1.671829 15 1 0 -1.410676 -2.731747 -0.361354 16 1 0 0.100000 -1.230366 1.886136 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844320 1.9018216 1.6398817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5363471489 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) = -231.681054130 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 5.448517 0.248842 0.392358 -0.043007 -0.042700 -0.089622 2 C 0.248842 5.448517 -0.042700 0.387871 0.392358 0.271019 3 H 0.392358 -0.042700 0.491849 -0.001566 0.003142 -0.001593 4 H -0.043007 0.387871 -0.001566 0.490635 -0.021926 -0.045940 5 H -0.042700 0.392358 0.003142 -0.021926 0.491849 -0.047461 6 C -0.089622 0.271019 -0.001593 -0.045940 -0.047461 5.293341 7 C 0.002635 -0.084850 0.000017 -0.001130 -0.000016 0.539290 8 H -0.002712 -0.032816 0.001734 0.001068 0.001710 0.397593 9 H -0.000076 0.002624 0.000001 -0.000059 0.000058 -0.050820 10 H 0.000017 -0.001497 0.000002 0.000268 0.001653 -0.054481 11 C 0.271019 -0.089622 -0.047461 0.004053 -0.001593 -0.001670 12 C -0.084850 0.002635 -0.000016 -0.000063 0.000017 -0.000078 13 H -0.032816 -0.002712 0.001710 0.000056 0.001734 0.001431 14 H 0.002624 -0.000076 0.000058 0.000000 0.000001 -0.000002 15 H -0.001497 0.000017 0.001653 0.000001 0.000002 -0.000001 16 H 0.387871 -0.043007 -0.021926 -0.001397 -0.001566 0.004053 7 8 9 10 11 12 1 C 0.002635 -0.002712 -0.000076 0.000017 0.271019 -0.084850 2 C -0.084850 -0.032816 0.002624 -0.001497 -0.089622 0.002635 3 H 0.000017 0.001734 0.000001 0.000002 -0.047461 -0.000016 4 H -0.001130 0.001068 -0.000059 0.000268 0.004053 -0.000063 5 H -0.000016 0.001710 0.000058 0.001653 -0.001593 0.000017 6 C 0.539290 0.397593 -0.050820 -0.054481 -0.001670 -0.000078 7 C 5.215629 -0.038003 0.394075 0.400176 -0.000078 -0.000010 8 H -0.038003 0.438812 -0.001277 0.001952 0.001431 0.000237 9 H 0.394075 -0.001277 0.464389 -0.019006 -0.000002 0.000000 10 H 0.400176 0.001952 -0.019006 0.465351 -0.000001 0.000000 11 C -0.000078 0.001431 -0.000002 -0.000001 5.293341 0.539290 12 C -0.000010 0.000237 0.000000 0.000000 0.539290 5.215629 13 H 0.000237 0.000145 0.000003 0.000011 0.397593 -0.038003 14 H 0.000000 0.000003 0.000000 0.000000 -0.050820 0.394075 15 H 0.000000 0.000011 0.000000 0.000000 -0.054481 0.400176 16 H -0.000063 0.000056 0.000000 0.000001 -0.045940 -0.001130 13 14 15 16 1 C -0.032816 0.002624 -0.001497 0.387871 2 C -0.002712 -0.000076 0.000017 -0.043007 3 H 0.001710 0.000058 0.001653 -0.021926 4 H 0.000056 0.000000 0.000001 -0.001397 5 H 0.001734 0.000001 0.000002 -0.001566 6 C 0.001431 -0.000002 -0.000001 0.004053 7 C 0.000237 0.000000 0.000000 -0.000063 8 H 0.000145 0.000003 0.000011 0.000056 9 H 0.000003 0.000000 0.000000 0.000000 10 H 0.000011 0.000000 0.000000 0.000001 11 C 0.397593 -0.050820 -0.054481 -0.045940 12 C -0.038003 0.394075 0.400176 -0.001130 13 H 0.438812 -0.001277 0.001952 0.001068 14 H -0.001277 0.464389 -0.019006 -0.000059 15 H 0.001952 -0.019006 0.465351 0.000268 16 H 0.001068 -0.000059 0.000268 0.490635 Mulliken charges: 1 1 C -0.456601 2 C -0.456601 3 H 0.222738 4 H 0.231134 5 H 0.222738 6 C -0.215060 7 C -0.427910 8 H 0.230057 9 H 0.210089 10 H 0.205554 11 C -0.215060 12 C -0.427910 13 H 0.230057 14 H 0.210089 15 H 0.205554 16 H 0.231134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002729 2 C -0.002729 6 C 0.014996 7 C -0.012267 11 C 0.014996 12 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= -792.8770 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= 2.165363471489D+02 E-N=-9.711865212475D+02 KE= 2.311233401316D+02 Symmetry A KE= 1.166614044370D+02 Symmetry B KE= 1.144619356946D+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 0.022764998 -0.007650937 0.019914871 2 6 -0.022764998 0.007650937 0.019914872 3 1 -0.008755956 0.003705082 -0.001404331 4 1 -0.002970870 -0.005616923 -0.009614910 5 1 0.008755956 -0.003705082 -0.001404331 6 6 0.038813079 -0.044790432 0.005302494 7 6 -0.028444045 0.043512051 -0.016042346 8 1 -0.002399226 0.003597279 -0.002439292 9 1 0.002709887 -0.004893785 0.001346565 10 1 0.002361145 -0.003853331 0.002936947 11 6 -0.038813079 0.044790432 0.005302495 12 6 0.028444045 -0.043512050 -0.016042346 13 1 0.002399226 -0.003597279 -0.002439292 14 1 -0.002709887 0.004893785 0.001346565 15 1 -0.002361145 0.003853331 0.002936947 16 1 0.002970870 0.005616924 -0.009614910 ------------------------------------------------------------------- Cartesian Forces: Max 0.044790432 RMS 0.018011394 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 0.042839829 RMS 0.009034559 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46810435D-02 EMin= 2.36823904D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702753 RMS(Int)= 0.00152980 Iteration 2 RMS(Cart)= 0.00178657 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 ClnCor: largest displacement from symmetrization is 9.05D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R2 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R3 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R4 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R5 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R6 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R7 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R8 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R9 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R10 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R11 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 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 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A2 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A3 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A4 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A5 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A6 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A7 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A8 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A12 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A13 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A14 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A15 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A16 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A17 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A18 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 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 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D2 3.14159 -0.00182 0.00000 -0.02376 -0.02393 3.11766 D3 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D4 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D5 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D6 1.04720 -0.00036 0.00000 -0.00474 -0.00479 1.04241 D7 -1.04720 0.00223 0.00000 0.03165 0.03186 -1.01534 D8 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D9 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D10 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D11 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D12 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D13 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D14 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D15 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D16 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D17 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D18 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D19 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D20 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D21 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D22 -3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D23 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D24 0.00000 0.00045 0.00000 0.00983 0.00978 0.00978 D25 -3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 D26 -3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D27 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D28 0.00000 0.00045 0.00000 0.00983 0.00978 0.00978 D29 -3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.132180 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-7.838534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143556 0.762948 -0.995413 2 6 0 0.143556 -0.762948 -0.995413 3 1 0 -1.213452 0.927718 -1.007629 4 1 0 -0.278176 -1.211458 -1.889523 5 1 0 1.213452 -0.927718 -1.007629 6 6 0 -0.440897 -1.455914 0.228130 7 6 0 0.103597 -2.505804 0.801353 8 1 0 -1.351729 -1.049034 0.623999 9 1 0 -0.349347 -2.972272 1.654708 10 1 0 1.020102 -2.923606 0.431301 11 6 0 0.440897 1.455914 0.228130 12 6 0 -0.103597 2.505804 0.801353 13 1 0 1.351729 1.049034 0.623999 14 1 0 0.349347 2.972272 1.654708 15 1 0 -1.020102 2.923606 0.431301 16 1 0 0.278176 1.211458 -1.889523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552672 0.000000 3 H 1.082578 2.167942 0.000000 4 H 2.171597 1.085565 2.495707 0.000000 5 H 2.167942 1.082578 3.054915 1.755905 0.000000 6 C 2.551239 1.522776 2.793858 2.137918 2.131423 7 C 3.738207 2.503500 4.098305 3.010299 2.644722 8 H 2.713937 2.222660 2.566881 2.738009 3.042545 9 H 4.584469 3.485285 4.800483 3.958169 3.702780 10 H 4.120715 2.733549 4.678887 3.162784 2.468091 11 C 1.522776 2.551239 2.131423 3.480861 2.793858 12 C 2.503500 3.738207 2.644722 4.592312 4.098305 13 H 2.222660 2.713937 3.042545 3.752893 2.566881 14 H 3.485285 4.584469 3.702780 5.518963 4.800483 15 H 2.733549 4.120715 2.468091 4.799524 4.678887 16 H 1.085565 2.171597 1.755905 2.485971 2.495707 6 7 8 9 10 6 C 0.000000 7 C 1.314278 0.000000 8 H 1.073256 2.066786 0.000000 9 H 2.083950 1.072830 2.401244 0.000000 10 H 2.080845 1.073071 3.029313 1.836977 0.000000 11 C 3.042418 4.017159 3.105637 4.718945 4.422325 12 C 4.017159 5.015889 3.771758 5.549587 5.556809 13 H 3.105637 3.771758 3.422071 4.486303 3.991112 14 H 4.718945 5.549587 4.486303 5.985463 6.058714 15 H 4.422325 5.556809 3.991112 6.058714 6.192925 16 H 3.480861 4.592312 3.752893 5.518963 4.799524 11 12 13 14 15 11 C 0.000000 12 C 1.314278 0.000000 13 H 1.073256 2.066786 0.000000 14 H 2.083950 1.072830 2.401244 0.000000 15 H 2.080845 1.073071 3.029313 1.836977 0.000000 16 H 2.137918 3.010299 2.738009 3.958169 3.162784 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 -0.243618 -0.737121 0.996164 2 6 0 0.243618 0.737121 0.996164 3 1 0 -1.325920 -0.758329 1.008380 4 1 0 -0.114807 1.237672 1.890274 5 1 0 1.325920 0.758329 1.008380 6 6 0 -0.243618 1.501575 -0.227379 7 6 0 0.435497 2.469844 -0.800602 8 1 0 -1.200421 1.219275 -0.623248 9 1 0 0.048522 2.992338 -1.653957 10 1 0 1.399375 2.762215 -0.430550 11 6 0 0.243618 -1.501575 -0.227379 12 6 0 -0.435497 -2.469844 -0.800602 13 1 0 1.200421 -1.219275 -0.623248 14 1 0 -0.048522 -2.992338 -1.653957 15 1 0 -1.399375 -2.762215 -0.430550 16 1 0 0.114807 -1.237672 1.890274 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314508 1.8576370 1.6099481 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6049754690 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: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005231 Ang= -0.60 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 0.004434222 -0.003152850 0.006287563 2 6 -0.004434222 0.003152850 0.006287564 3 1 -0.001441376 0.000430661 -0.002582810 4 1 0.000160451 0.001419266 -0.001093361 5 1 0.001441376 -0.000430661 -0.002582810 6 6 0.002631313 0.002690378 -0.004154258 7 6 -0.000827898 0.001325480 0.000929120 8 1 -0.002313844 0.001271795 -0.001176168 9 1 0.001514097 -0.001725531 0.000018108 10 1 0.001079703 -0.002455229 0.001771806 11 6 -0.002631313 -0.002690378 -0.004154258 12 6 0.000827898 -0.001325480 0.000929120 13 1 0.002313844 -0.001271795 -0.001176168 14 1 -0.001514097 0.001725531 0.000018108 15 1 -0.001079703 0.002455229 0.001771806 16 1 -0.000160451 -0.001419266 -0.001093361 ------------------------------------------------------------------- Cartesian Forces: Max 0.006287564 RMS 0.002415137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296342 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=-2.20129951D-03 EMin= 2.34642272D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443687 RMS(Int)= 0.00534165 Iteration 2 RMS(Cart)= 0.00742552 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 2.05D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R2 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R3 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R4 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R5 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R6 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R7 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R8 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R9 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R10 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R11 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 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 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A2 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A3 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A4 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A5 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A6 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A7 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A8 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A9 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A10 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A11 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A12 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A13 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A14 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A15 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A16 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A17 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A18 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 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 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D2 3.11766 -0.00166 -0.00155 -0.02794 -0.02945 3.08821 D3 -1.06155 -0.00048 -0.00093 -0.00374 -0.00466 -1.06621 D4 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D5 -1.06155 -0.00048 -0.00093 -0.00374 -0.00466 -1.06621 D6 1.04241 0.00070 -0.00031 0.02047 0.02014 1.06255 D7 -1.01534 0.00099 0.00207 0.01519 0.01724 -0.99810 D8 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D9 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D10 -2.58121 0.00023 0.00239 0.13099 0.13337 -2.44784 D11 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D12 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D13 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D14 1.58345 0.00115 0.00082 0.14579 0.14667 1.73012 D15 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D16 -2.58121 0.00023 0.00239 0.13099 0.13337 -2.44784 D17 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D18 1.58345 0.00115 0.00082 0.14579 0.14667 1.73012 D19 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D20 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D21 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D22 -3.12629 0.00029 0.00099 0.01254 0.01357 -3.11272 D23 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D24 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 D25 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12892 D26 -3.12629 0.00029 0.00099 0.01254 0.01357 -3.11272 D27 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D28 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 D29 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12892 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.354067 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130384 0.760611 -1.023728 2 6 0 0.130384 -0.760611 -1.023728 3 1 0 -1.200402 0.943395 -1.051057 4 1 0 -0.296333 -1.187920 -1.927792 5 1 0 1.200402 -0.943395 -1.051057 6 6 0 -0.474428 -1.441793 0.186571 7 6 0 0.098231 -2.410480 0.867389 8 1 0 -1.451230 -1.091810 0.473371 9 1 0 -0.386571 -2.877099 1.703506 10 1 0 1.077232 -2.778937 0.618665 11 6 0 0.474428 1.441793 0.186571 12 6 0 -0.098231 2.410480 0.867389 13 1 0 1.451230 1.091810 0.473371 14 1 0 0.386571 2.877099 1.703506 15 1 0 -1.077232 2.778937 0.618665 16 1 0 0.296333 1.187920 -1.927792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543411 0.000000 3 H 1.085861 2.162262 0.000000 4 H 2.154447 1.087204 2.475582 0.000000 5 H 2.162262 1.085861 3.053495 1.751762 0.000000 6 C 2.536488 1.514803 2.783502 2.136984 2.141303 7 C 3.699244 2.509865 4.076194 3.076259 2.654723 8 H 2.723490 2.202839 2.555162 2.666197 3.062198 9 H 4.553720 3.490640 4.779761 4.005970 3.720929 10 H 4.084629 2.769045 4.672402 3.301887 2.484422 11 C 1.514803 2.536488 2.141303 3.461212 2.783502 12 C 2.509865 3.699244 2.654723 4.560785 4.076194 13 H 2.202839 2.723490 3.062198 3.743891 2.555162 14 H 3.490640 4.553720 3.720929 5.493365 4.779761 15 H 2.769045 4.084629 2.484422 4.778095 4.672402 16 H 1.087204 2.154447 1.751762 2.448645 2.475582 6 7 8 9 10 6 C 0.000000 7 C 1.315221 0.000000 8 H 1.076515 2.072431 0.000000 9 H 2.090195 1.073246 2.415365 0.000000 10 H 2.093396 1.075206 3.043128 1.824619 0.000000 11 C 3.035687 3.930018 3.195239 4.657814 4.285398 12 C 3.930018 4.824961 3.775167 5.361037 5.326689 13 H 3.195239 3.775167 3.632144 4.543454 3.891486 14 H 4.657814 5.361037 4.543454 5.805905 5.800399 15 H 4.285398 5.326689 3.891486 5.800399 5.960845 16 H 3.461212 4.560785 3.743891 5.493365 4.778095 11 12 13 14 15 11 C 0.000000 12 C 1.315221 0.000000 13 H 1.076515 2.072431 0.000000 14 H 2.090195 1.073246 2.415365 0.000000 15 H 2.093396 1.075206 3.043128 1.824619 0.000000 16 H 2.136984 3.076259 2.666197 4.005970 3.301887 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 -0.246216 -0.731374 1.023645 2 6 0 0.246216 0.731374 1.023645 3 1 0 -1.331622 -0.746820 1.050974 4 1 0 -0.109438 1.219422 1.927709 5 1 0 1.331622 0.746820 1.050974 6 6 0 -0.246216 1.497740 -0.186654 7 6 0 0.469090 2.366435 -0.867472 8 1 0 -1.265330 1.302711 -0.473454 9 1 0 0.062115 2.902288 -1.703589 10 1 0 1.493228 2.579377 -0.618748 11 6 0 0.246216 -1.497740 -0.186654 12 6 0 -0.469090 -2.366435 -0.867472 13 1 0 1.265330 -1.302711 -0.473454 14 1 0 -0.062115 -2.902288 -1.703589 15 1 0 -1.493228 -2.579377 -0.618748 16 1 0 0.109438 -1.219422 1.927709 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913653 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 217.3375732322 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: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000000 0.000000 0.008677 Ang= 0.99 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 -0.000372502 0.001251332 0.001843865 2 6 0.000372502 -0.001251332 0.001843865 3 1 0.000601021 0.000686318 -0.000445740 4 1 -0.000245980 0.000151084 0.000327757 5 1 -0.000601021 -0.000686318 -0.000445740 6 6 -0.000062469 0.000988433 -0.002385080 7 6 0.000899455 -0.000257529 0.000911707 8 1 -0.000319220 -0.000645398 -0.000462651 9 1 0.000139915 0.000214815 0.000264189 10 1 -0.000330569 0.000032374 -0.000054046 11 6 0.000062469 -0.000988433 -0.002385080 12 6 -0.000899455 0.000257529 0.000911707 13 1 0.000319220 0.000645398 -0.000462651 14 1 -0.000139915 -0.000214815 0.000264189 15 1 0.000330569 -0.000032374 -0.000054046 16 1 0.000245980 -0.000151084 0.000327757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385080 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 0.001659160 RMS 0.000466582 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.66D-03 DEPred=-1.48D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5642D+00 Trust test= 1.12D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01287 Eigenvalues --- 0.02681 0.02681 0.02682 0.02736 0.04002 Eigenvalues --- 0.04004 0.05328 0.05329 0.09106 0.09629 Eigenvalues --- 0.12708 0.12712 0.15505 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.20913 0.21960 Eigenvalues --- 0.22000 0.22496 0.27284 0.28519 0.30753 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37639 Eigenvalues --- 0.53930 0.61092 RFO step: Lambda=-9.43013683D-04 EMin= 1.59253295D-03 Quartic linear search produced a step of 0.57722. Iteration 1 RMS(Cart)= 0.15727909 RMS(Int)= 0.01147050 Iteration 2 RMS(Cart)= 0.02181087 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 1.44D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R2 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R3 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R4 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R5 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R6 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R7 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R8 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R9 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R10 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R11 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 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 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A2 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A3 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A4 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A5 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A6 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A7 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A8 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A9 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A10 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A11 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A12 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A13 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A14 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A15 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A16 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A17 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A18 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 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 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D2 3.08821 0.00002 -0.01700 0.00893 -0.00805 3.08017 D3 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D4 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D5 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D6 1.06255 0.00016 0.01162 -0.00035 0.01127 1.07382 D7 -0.99810 -0.00016 0.00995 -0.00615 0.00378 -0.99432 D8 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D9 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D10 -2.44784 0.00060 0.07698 0.14395 0.22091 -2.22693 D11 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D12 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D13 2.83531 0.00061 0.09091 0.12026 0.21118 3.04649 D14 1.73012 0.00050 0.08466 0.13913 0.22381 1.95393 D15 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D16 -2.44784 0.00060 0.07698 0.14395 0.22091 -2.22693 D17 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D18 1.73012 0.00050 0.08466 0.13913 0.22381 1.95393 D19 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D20 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D21 2.83531 0.00061 0.09091 0.12026 0.21118 3.04649 D22 -3.11272 -0.00042 0.00784 -0.03170 -0.02386 -3.13658 D23 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D24 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 D25 -3.12892 -0.00002 -0.00015 0.00478 0.00462 -3.12429 D26 -3.11272 -0.00042 0.00784 -0.03170 -0.02386 -3.13658 D27 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D28 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 D29 -3.12892 -0.00002 -0.00015 0.00478 0.00462 -3.12429 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.526414 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 -0.103573 0.765424 -1.073752 2 6 0 0.103573 -0.765424 -1.073752 3 1 0 -1.165656 0.990280 -1.105160 4 1 0 -0.336656 -1.176347 -1.979275 5 1 0 1.165656 -0.990280 -1.105160 6 6 0 -0.528787 -1.422623 0.127078 7 6 0 0.084604 -2.240648 0.955466 8 1 0 -1.565331 -1.176583 0.287759 9 1 0 -0.418801 -2.683757 1.793724 10 1 0 1.121731 -2.500370 0.841085 11 6 0 0.528787 1.422623 0.127078 12 6 0 -0.084604 2.240648 0.955466 13 1 0 1.565331 1.176583 0.287759 14 1 0 0.418801 2.683757 1.793724 15 1 0 -1.121731 2.500370 0.841085 16 1 0 0.336656 1.176347 -1.979275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544799 0.000000 3 H 1.086079 2.166662 0.000000 4 H 2.155174 1.087489 2.479031 0.000000 5 H 2.166662 1.086079 3.059025 1.748038 0.000000 6 C 2.531867 1.507907 2.783185 2.129387 2.139268 7 C 3.631749 2.508859 4.030909 3.150063 2.641642 8 H 2.786008 2.192717 2.606772 2.578582 3.071355 9 H 4.496513 3.489311 4.739184 4.063810 3.712397 10 H 3.979118 2.777280 4.604851 3.440110 2.463772 11 C 1.507907 2.531867 2.139268 3.455483 2.783185 12 C 2.508859 3.631749 2.641642 4.511329 4.030909 13 H 2.192717 2.786008 3.071355 3.780645 2.606772 14 H 3.489311 4.496513 3.712397 5.450379 4.739184 15 H 2.777280 3.979118 2.463772 4.699896 4.604851 16 H 1.087489 2.155174 1.748038 2.447145 2.479031 6 7 8 9 10 6 C 0.000000 7 C 1.315918 0.000000 8 H 1.077395 2.073729 0.000000 9 H 2.092908 1.073516 2.419511 0.000000 10 H 2.096557 1.075254 3.046126 1.820546 0.000000 11 C 3.035439 3.781942 3.341709 4.531886 4.031286 12 C 3.781942 4.484489 3.783629 5.006408 4.893422 13 H 3.341709 3.783629 3.916431 4.594228 3.744721 14 H 4.531886 5.006408 4.594228 5.432474 5.317594 15 H 4.031286 4.893422 3.744721 5.317594 5.480924 16 H 3.455483 4.511329 3.780645 5.450379 4.699896 11 12 13 14 15 11 C 0.000000 12 C 1.315918 0.000000 13 H 1.077395 2.073729 0.000000 14 H 2.092908 1.073516 2.419511 0.000000 15 H 2.096557 1.075254 3.046126 1.820546 0.000000 16 H 2.129387 3.150063 2.578582 4.063810 3.440110 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 -0.247688 -0.731609 1.069008 2 6 0 0.247688 0.731609 1.069008 3 1 0 -1.333161 -0.749727 1.100416 4 1 0 -0.106066 1.218967 1.974531 5 1 0 1.333161 0.749727 1.100416 6 6 0 -0.247688 1.497372 -0.131822 7 6 0 0.510489 2.183360 -0.960210 8 1 0 -1.312133 1.453587 -0.292503 9 1 0 0.100860 2.714364 -1.798468 10 1 0 1.578116 2.240464 -0.845829 11 6 0 0.247688 -1.497372 -0.131822 12 6 0 -0.510489 -2.183360 -0.960210 13 1 0 1.312133 -1.453587 -0.292503 14 1 0 -0.100860 -2.714364 -1.798468 15 1 0 -1.578116 -2.240464 -0.845829 16 1 0 0.106066 -1.218967 1.974531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901492 2.1438246 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 218.5893488897 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: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000000 0.000000 0.014167 Ang= 1.62 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) = -231.691550117 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 -0.001872085 0.002779693 -0.000954146 2 6 0.001872085 -0.002779693 -0.000954146 3 1 0.000531078 -0.000164226 0.000540821 4 1 -0.000289773 0.000555206 0.000101034 5 1 -0.000531078 0.000164226 0.000540821 6 6 -0.000724587 0.000242830 0.000771632 7 6 0.000730238 -0.000012706 0.000725505 8 1 0.000213060 -0.000877030 0.000039995 9 1 -0.000561799 0.000346695 -0.000276749 10 1 -0.000434480 0.000318335 -0.000948092 11 6 0.000724587 -0.000242830 0.000771632 12 6 -0.000730238 0.000012706 0.000725505 13 1 -0.000213060 0.000877030 0.000039995 14 1 0.000561799 -0.000346695 -0.000276749 15 1 0.000434480 -0.000318335 -0.000948092 16 1 0.000289773 -0.000555206 0.000101034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779693 RMS 0.000863676 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 0.002060389 RMS 0.000498208 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=-4.24231070D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925832 RMS(Int)= 0.00166194 Iteration 2 RMS(Cart)= 0.00208967 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001800 ClnCor: largest displacement from symmetrization is 1.64D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R2 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R3 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R4 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R5 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R6 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R7 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R8 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R9 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R10 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R11 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 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 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A2 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A3 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A4 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A5 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A6 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A7 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A8 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A9 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A10 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A11 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A12 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A13 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A14 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A15 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A16 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A17 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A18 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 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 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D2 3.08017 0.00028 -0.00125 0.04796 0.04671 3.12688 D3 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D4 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D5 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D6 1.07382 0.00001 0.00175 0.04400 0.04574 1.11956 D7 -0.99432 -0.00002 0.00059 0.04080 0.04139 -0.95293 D8 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D9 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D10 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D11 0.91207 0.00011 0.03133 0.04242 0.07376 0.98583 D12 -0.09250 -0.00009 0.03561 0.02230 0.05791 -0.03459 D13 3.04649 0.00008 0.03272 0.04058 0.07331 3.11980 D14 1.95393 0.00023 0.03467 0.02914 0.06380 2.01773 D15 -1.19026 0.00040 0.03178 0.04741 0.07920 -1.11106 D16 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D17 0.91207 0.00011 0.03133 0.04242 0.07376 0.98583 D18 1.95393 0.00023 0.03467 0.02914 0.06380 2.01773 D19 -1.19026 0.00040 0.03178 0.04741 0.07920 -1.11106 D20 -0.09250 -0.00009 0.03561 0.02230 0.05791 -0.03459 D21 3.04649 0.00008 0.03272 0.04058 0.07331 3.11980 D22 -3.13658 0.00012 -0.00370 0.01270 0.00899 -3.12759 D23 0.01459 -0.00026 -0.00230 -0.00459 -0.00690 0.00768 D24 0.00773 -0.00006 -0.00068 -0.00639 -0.00705 0.00068 D25 -3.12429 -0.00044 0.00072 -0.02368 -0.02294 3.13595 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 0.174426 0.001800 NO RMS Displacement 0.059597 0.001200 NO Predicted change in Energy=-1.164193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106488 0.766970 -1.077732 2 6 0 0.106488 -0.766970 -1.077732 3 1 0 -1.169004 0.987785 -1.085250 4 1 0 -0.314937 -1.172016 -1.994412 5 1 0 1.169004 -0.987785 -1.085250 6 6 0 -0.550921 -1.430005 0.106912 7 6 0 0.064286 -2.198047 0.979807 8 1 0 -1.607536 -1.247914 0.208121 9 1 0 -0.457164 -2.655444 1.798962 10 1 0 1.115992 -2.408068 0.910516 11 6 0 0.550921 1.430005 0.106912 12 6 0 -0.064286 2.198047 0.979807 13 1 0 1.607536 1.247914 0.208121 14 1 0 0.457164 2.655444 1.798962 15 1 0 -1.115992 2.408068 0.910516 16 1 0 0.314937 1.172016 -1.994412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548655 0.000000 3 H 1.085244 2.169355 0.000000 4 H 2.154860 1.087181 2.494142 0.000000 5 H 2.169355 1.085244 3.060907 1.750028 0.000000 6 C 2.535272 1.508371 2.765680 2.130214 2.138913 7 C 3.613026 2.506637 3.991865 3.168995 2.636209 8 H 2.822467 2.196043 2.619822 2.554941 3.074028 9 H 4.484558 3.487034 4.700905 4.075595 3.707315 10 H 3.940617 2.768652 4.553692 3.466121 2.450122 11 C 1.508371 2.535272 2.138913 3.454820 2.765680 12 C 2.506637 3.613026 2.636209 4.501791 3.991865 13 H 2.196043 2.822467 3.074028 3.795143 2.619822 14 H 3.487034 4.484558 3.707315 5.443829 4.700905 15 H 2.768652 3.940617 2.450122 4.679455 4.553692 16 H 1.087181 2.154860 1.750028 2.427185 2.494142 6 7 8 9 10 6 C 0.000000 7 C 1.315414 0.000000 8 H 1.076956 2.072014 0.000000 9 H 2.091297 1.073376 2.415630 0.000000 10 H 2.093081 1.074707 3.042519 1.823555 0.000000 11 C 3.064916 3.763179 3.440992 4.535433 3.961804 12 C 3.763179 4.397973 3.853798 4.937786 4.755434 13 H 3.440992 3.853798 4.070115 4.693608 3.755153 14 H 4.535433 4.937786 4.693608 5.389018 5.182909 15 H 3.961804 4.755434 3.755153 5.182909 5.308194 16 H 3.454820 4.501791 3.795143 5.443829 4.679455 11 12 13 14 15 11 C 0.000000 12 C 1.315414 0.000000 13 H 1.076956 2.072014 0.000000 14 H 2.091297 1.073376 2.415630 0.000000 15 H 2.093081 1.074707 3.042519 1.823555 0.000000 16 H 2.130214 3.168995 2.554941 4.075595 3.466121 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 -0.256446 -0.730629 1.073031 2 6 0 0.256446 0.730629 1.073031 3 1 0 -1.341649 -0.736387 1.080548 4 1 0 -0.076301 1.211191 1.989710 5 1 0 1.341649 0.736387 1.080548 6 6 0 -0.256446 1.510848 -0.111614 7 6 0 0.498832 2.141660 -0.984509 8 1 0 -1.328187 1.541875 -0.212823 9 1 0 0.078425 2.693368 -1.803663 10 1 0 1.571300 2.138983 -0.915218 11 6 0 0.256446 -1.510848 -0.111614 12 6 0 -0.498832 -2.141660 -0.984509 13 1 0 1.328187 -1.541875 -0.212823 14 1 0 -0.078425 -2.693368 -1.803663 15 1 0 -1.571300 -2.138983 -0.915218 16 1 0 0.076301 -1.211191 1.989710 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598367 2.1814046 1.7816236 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 218.7203384303 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: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001398 Ang= 0.16 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) = -231.691646684 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134561 0.000839077 -0.000133701 2 6 0.000134561 -0.000839077 -0.000133701 3 1 0.000147672 -0.000178849 0.000263472 4 1 -0.000089554 -0.000001344 0.000137150 5 1 -0.000147672 0.000178849 0.000263472 6 6 -0.000385182 -0.000689429 -0.000714444 7 6 0.000216226 -0.000764792 0.000067995 8 1 0.000171196 0.000375355 0.000249274 9 1 -0.000043140 0.000352859 0.000114388 10 1 0.000006482 0.000378478 0.000015866 11 6 0.000385182 0.000689429 -0.000714444 12 6 -0.000216226 0.000764792 0.000067995 13 1 -0.000171196 -0.000375355 0.000249274 14 1 0.000043140 -0.000352859 0.000114388 15 1 -0.000006482 -0.000378478 0.000015866 16 1 0.000089554 0.000001344 0.000137150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839077 RMS 0.000363765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980660 RMS 0.000209704 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -9.66D-05 DEPred=-1.16D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2449D-01 Trust test= 8.29D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00258 0.01262 0.01575 Eigenvalues --- 0.02681 0.02681 0.02684 0.03354 0.03997 Eigenvalues --- 0.04022 0.05262 0.05335 0.09101 0.09695 Eigenvalues --- 0.12710 0.12805 0.15077 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16065 0.20806 0.21956 Eigenvalues --- 0.22000 0.22531 0.27372 0.28519 0.29200 Eigenvalues --- 0.36897 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37541 Eigenvalues --- 0.53930 0.61578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10618506D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82466 0.23071 -0.05537 Iteration 1 RMS(Cart)= 0.01179125 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 3.47D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R2 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R3 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R4 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R5 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R6 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R7 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R8 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R9 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R10 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R11 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 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 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A2 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A3 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A4 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A5 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A6 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A7 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A8 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A9 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A10 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A11 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A12 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A13 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A14 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A15 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A16 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A17 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A18 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 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 1.08697 0.00004 -0.00784 0.02034 0.01249 1.09947 D2 3.12688 0.00013 -0.00864 0.02293 0.01429 3.14118 D3 -1.01837 0.00004 -0.00802 0.02036 0.01234 -1.00603 D4 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D5 -1.01837 0.00004 -0.00802 0.02036 0.01234 -1.00603 D6 1.11956 -0.00005 -0.00740 0.01778 0.01039 1.12994 D7 -0.95293 -0.00005 -0.00705 0.01774 0.01069 -0.94224 D8 1.08697 0.00004 -0.00784 0.02034 0.01249 1.09947 D9 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D10 -2.16857 0.00022 0.00200 0.01152 0.01352 -2.15504 D11 0.98583 -0.00011 -0.00174 -0.00170 -0.00344 0.98238 D12 -0.03459 0.00010 0.00258 0.00862 0.01120 -0.02339 D13 3.11980 -0.00023 -0.00116 -0.00460 -0.00577 3.11404 D14 2.01773 0.00014 0.00121 0.01271 0.01392 2.03165 D15 -1.11106 -0.00019 -0.00253 -0.00052 -0.00305 -1.11411 D16 -2.16857 0.00022 0.00200 0.01152 0.01352 -2.15504 D17 0.98583 -0.00011 -0.00174 -0.00170 -0.00344 0.98238 D18 2.01773 0.00014 0.00121 0.01271 0.01392 2.03165 D19 -1.11106 -0.00019 -0.00253 -0.00052 -0.00305 -1.11411 D20 -0.03459 0.00010 0.00258 0.00862 0.01120 -0.02339 D21 3.11980 -0.00023 -0.00116 -0.00460 -0.00577 3.11404 D22 -3.12759 -0.00046 -0.00290 -0.01361 -0.01650 3.13910 D23 0.00768 0.00010 0.00039 -0.00347 -0.00308 0.00461 D24 0.00068 -0.00012 0.00099 0.00017 0.00116 0.00184 D25 3.13595 0.00044 0.00428 0.01031 0.01458 -3.13265 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 0.038225 0.001800 NO RMS Displacement 0.011830 0.001200 NO Predicted change in Energy=-2.793224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107391 0.767784 -1.080976 2 6 0 0.107391 -0.767784 -1.080976 3 1 0 -1.170159 0.985802 -1.081189 4 1 0 -0.308897 -1.171822 -2.000225 5 1 0 1.170159 -0.985802 -1.081189 6 6 0 -0.555318 -1.433048 0.099778 7 6 0 0.060787 -2.189479 0.982492 8 1 0 -1.611906 -1.250389 0.198655 9 1 0 -0.460947 -2.637225 1.806663 10 1 0 1.115137 -2.387840 0.921727 11 6 0 0.555318 1.433048 0.099778 12 6 0 -0.060787 2.189479 0.982492 13 1 0 1.611906 1.250389 0.198655 14 1 0 0.460947 2.637225 1.806663 15 1 0 -1.115137 2.387840 0.921727 16 1 0 0.308897 1.171822 -2.000225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550517 0.000000 3 H 1.084900 2.169608 0.000000 4 H 2.155852 1.086997 2.498348 0.000000 5 H 2.169608 1.084900 3.060116 1.751239 0.000000 6 C 2.537416 1.508622 2.761077 2.130487 2.138220 7 C 3.609929 2.506249 3.982011 3.173152 2.634070 8 H 2.823835 2.196895 2.614133 2.557162 3.073743 9 H 4.478565 3.486585 4.687109 4.082024 3.705050 10 H 3.932348 2.766035 4.540453 3.470501 2.445488 11 C 1.508622 2.537416 2.138220 3.455753 2.761077 12 C 2.506249 3.609929 2.634070 4.500722 3.982011 13 H 2.196895 2.823835 3.073743 3.793635 2.614133 14 H 3.486585 4.478565 3.705050 5.440027 4.687109 15 H 2.766035 3.932348 2.445488 4.675363 4.540453 16 H 1.086997 2.155852 1.751239 2.423704 2.498348 6 7 8 9 10 6 C 0.000000 7 C 1.315658 0.000000 8 H 1.076809 2.072242 0.000000 9 H 2.091029 1.073285 2.415307 0.000000 10 H 2.092283 1.074567 3.041939 1.824650 0.000000 11 C 3.073764 3.761176 3.450721 4.529169 3.948188 12 C 3.761176 4.380644 3.853967 4.912886 4.726345 13 H 3.450721 3.853967 4.080056 4.689984 3.742503 14 H 4.529169 4.912886 4.689984 5.354411 5.144158 15 H 3.948188 4.726345 3.742503 5.144158 5.270792 16 H 3.455753 4.500722 3.793635 5.440027 4.675363 11 12 13 14 15 11 C 0.000000 12 C 1.315658 0.000000 13 H 1.076809 2.072242 0.000000 14 H 2.091029 1.073285 2.415307 0.000000 15 H 2.092283 1.074567 3.041939 1.824650 0.000000 16 H 2.130487 3.173152 2.557162 4.082024 3.470501 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 -0.258359 -0.730942 1.074602 2 6 0 0.258359 0.730942 1.074602 3 1 0 -1.343257 -0.732624 1.074815 4 1 0 -0.068986 1.209887 1.993851 5 1 0 1.343257 0.732624 1.074815 6 6 0 -0.258359 1.515010 -0.106152 7 6 0 0.496229 2.133370 -0.988866 8 1 0 -1.330149 1.546744 -0.205029 9 1 0 0.074274 2.676175 -1.813037 10 1 0 1.568960 2.117470 -0.928101 11 6 0 0.258359 -1.515010 -0.106152 12 6 0 -0.496229 -2.133370 -0.988866 13 1 0 1.330149 -1.546744 -0.205029 14 1 0 -0.074274 -2.676175 -1.813037 15 1 0 -1.568960 -2.117470 -0.928101 16 1 0 0.068986 -1.209887 1.993851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302290 2.1899980 1.7854538 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 218.7389101370 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: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000187 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) 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 0.000234085 0.000396229 -0.000017837 2 6 -0.000234085 -0.000396229 -0.000017837 3 1 -0.000006007 0.000029800 -0.000010976 4 1 0.000064195 0.000006421 -0.000013254 5 1 0.000006007 -0.000029800 -0.000010976 6 6 0.000285806 0.000433583 0.000191673 7 6 0.000008396 0.000211461 0.000106356 8 1 -0.000039700 -0.000090074 -0.000141474 9 1 -0.000002531 -0.000146205 -0.000080327 10 1 -0.000018298 -0.000120698 -0.000034163 11 6 -0.000285806 -0.000433583 0.000191673 12 6 -0.000008396 -0.000211461 0.000106356 13 1 0.000039700 0.000090074 -0.000141474 14 1 0.000002531 0.000146205 -0.000080327 15 1 0.000018298 0.000120698 -0.000034163 16 1 -0.000064195 -0.000006421 -0.000013254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433583 RMS 0.000165028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209550 RMS 0.000086423 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.60D-05 DEPred=-2.79D-05 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7564D-01 Trust test= 5.72D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00266 0.01261 0.01691 Eigenvalues --- 0.02681 0.02682 0.02706 0.03907 0.04002 Eigenvalues --- 0.04226 0.05210 0.05340 0.09098 0.09664 Eigenvalues --- 0.12709 0.12800 0.14987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16103 0.20943 0.21963 Eigenvalues --- 0.22000 0.23025 0.27553 0.27861 0.28519 Eigenvalues --- 0.36800 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37538 Eigenvalues --- 0.53930 0.61574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.76124538D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70489 0.27248 0.01761 0.00502 Iteration 1 RMS(Cart)= 0.00697440 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 6.07D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R2 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R3 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R4 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R5 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R6 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R7 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R8 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R9 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R10 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R11 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 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 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A2 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A3 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A4 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A5 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A6 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A7 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A8 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A9 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A10 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A11 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A12 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A13 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A14 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A15 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A16 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A17 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A18 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 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 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09164 D2 3.14118 0.00003 -0.00523 -0.00246 -0.00769 3.13348 D3 -1.00603 -0.00004 -0.00470 -0.00417 -0.00887 -1.01490 D4 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D5 -1.00603 -0.00004 -0.00470 -0.00417 -0.00887 -1.01490 D6 1.12994 -0.00011 -0.00416 -0.00589 -0.01004 1.11990 D7 -0.94224 0.00001 -0.00411 -0.00386 -0.00797 -0.95021 D8 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09164 D9 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D10 -2.15504 -0.00005 -0.00642 0.00084 -0.00558 -2.16063 D11 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98154 D12 -0.02339 -0.00009 -0.00577 -0.00071 -0.00648 -0.02987 D13 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D14 2.03165 -0.00007 -0.00667 0.00001 -0.00666 2.02498 D15 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D16 -2.15504 -0.00005 -0.00642 0.00084 -0.00558 -2.16063 D17 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98154 D18 2.03165 -0.00007 -0.00667 0.00001 -0.00666 2.02498 D19 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D20 -0.02339 -0.00009 -0.00577 -0.00071 -0.00648 -0.02987 D21 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D22 3.13910 0.00021 0.00479 0.00050 0.00528 -3.13881 D23 0.00461 -0.00003 0.00114 -0.00009 0.00105 0.00566 D24 0.00184 0.00007 -0.00016 0.00051 0.00035 0.00219 D25 -3.13265 -0.00017 -0.00381 -0.00007 -0.00388 -3.13653 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 0.017665 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.277300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105702 0.768108 -1.080946 2 6 0 0.105702 -0.768108 -1.080946 3 1 0 -1.168014 0.988398 -1.085092 4 1 0 -0.314871 -1.172490 -1.998077 5 1 0 1.168014 -0.988398 -1.085092 6 6 0 -0.552753 -1.430213 0.103609 7 6 0 0.064269 -2.192098 0.981031 8 1 0 -1.608216 -1.243784 0.207445 9 1 0 -0.455590 -2.641105 1.805704 10 1 0 1.116918 -2.397188 0.913250 11 6 0 0.552753 1.430213 0.103609 12 6 0 -0.064269 2.192098 0.981031 13 1 0 1.608216 1.243784 0.207445 14 1 0 0.455590 2.641105 1.805705 15 1 0 -1.116918 2.397188 0.913250 16 1 0 0.314871 1.172490 -1.998077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550694 0.000000 3 H 1.084920 2.169719 0.000000 4 H 2.156572 1.086985 2.496163 0.000000 5 H 2.169719 1.084920 3.060188 1.751108 0.000000 6 C 2.536856 1.508348 2.764278 2.130749 2.137580 7 C 3.611573 2.506234 3.987849 3.171503 2.633631 8 H 2.822270 2.196300 2.616690 2.557763 3.072999 9 H 4.480837 3.486533 4.694416 4.079875 3.704624 10 H 3.935825 2.766456 4.547140 3.467813 2.445542 11 C 1.508348 2.536856 2.137580 3.455997 2.764278 12 C 2.506234 3.611573 2.633631 4.500926 3.987849 13 H 2.196300 2.822270 3.072999 3.794861 2.616690 14 H 3.486533 4.480837 3.704624 5.441127 4.694416 15 H 2.766456 3.935825 2.445542 4.675650 4.547140 16 H 1.086985 2.156572 1.751108 2.428067 2.496163 6 7 8 9 10 6 C 0.000000 7 C 1.315696 0.000000 8 H 1.076819 2.072423 0.000000 9 H 2.091131 1.073288 2.415674 0.000000 10 H 2.092454 1.074582 3.042179 1.824487 0.000000 11 C 3.066623 3.758939 3.439597 4.526534 3.952569 12 C 3.758939 4.386080 3.845451 4.918645 4.739340 13 H 3.439597 3.845451 4.066132 4.680394 3.741152 14 H 4.526534 4.918645 4.680394 5.360223 5.159286 15 H 3.952569 4.739340 3.741152 5.159286 5.289241 16 H 3.455997 4.500926 3.794861 5.441127 4.675650 11 12 13 14 15 11 C 0.000000 12 C 1.315696 0.000000 13 H 1.076819 2.072423 0.000000 14 H 2.091131 1.073288 2.415674 0.000000 15 H 2.092454 1.074582 3.042179 1.824487 0.000000 16 H 2.130749 3.171503 2.557763 4.079875 3.467813 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 -0.256651 -0.731637 1.075093 2 6 0 0.256651 0.731637 1.075093 3 1 0 -1.341556 -0.735809 1.079240 4 1 0 -0.074900 1.211721 1.992224 5 1 0 1.341556 0.735809 1.079240 6 6 0 -0.256651 1.511679 -0.109461 7 6 0 0.499824 2.135322 -0.986883 8 1 0 -1.328095 1.539324 -0.213298 9 1 0 0.079871 2.678921 -1.811557 10 1 0 1.572230 2.126525 -0.919103 11 6 0 0.256651 -1.511679 -0.109461 12 6 0 -0.499824 -2.135322 -0.986883 13 1 0 1.328095 -1.539324 -0.213298 14 1 0 -0.079871 -2.678921 -1.811557 15 1 0 -1.572230 -2.126525 -0.919103 16 1 0 0.074900 -1.211721 1.992224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385450 2.1889604 1.7850023 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7517996518 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: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000220 Ang= 0.03 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) = -231.691666872 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 -0.000056266 0.000101098 0.000043958 2 6 0.000056266 -0.000101098 0.000043958 3 1 -0.000027985 -0.000012577 -0.000035118 4 1 0.000003632 0.000029004 0.000017212 5 1 0.000027985 0.000012577 -0.000035118 6 6 0.000005863 -0.000001613 0.000011357 7 6 -0.000043327 0.000020284 -0.000051222 8 1 -0.000007661 -0.000008048 0.000009904 9 1 0.000005301 0.000009829 0.000004478 10 1 0.000003256 -0.000005691 -0.000000568 11 6 -0.000005863 0.000001613 0.000011357 12 6 0.000043327 -0.000020284 -0.000051222 13 1 0.000007661 0.000008048 0.000009904 14 1 -0.000005301 -0.000009829 0.000004478 15 1 -0.000003256 0.000005691 -0.000000568 16 1 -0.000003632 -0.000029004 0.000017212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101098 RMS 0.000031710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062000 RMS 0.000018918 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.20D-06 DEPred=-4.28D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 2.4000D+00 9.5327D-02 Trust test= 9.82D-01 RLast= 3.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00279 0.01262 0.01671 Eigenvalues --- 0.02681 0.02681 0.02723 0.03949 0.04005 Eigenvalues --- 0.04656 0.05228 0.05339 0.09094 0.09652 Eigenvalues --- 0.12705 0.12844 0.15142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16176 0.21000 0.21961 Eigenvalues --- 0.22000 0.22670 0.27175 0.27799 0.28519 Eigenvalues --- 0.36845 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37248 0.37572 Eigenvalues --- 0.53930 0.61781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.65392180D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83476 0.11309 0.04654 -0.00334 0.00895 Iteration 1 RMS(Cart)= 0.00188472 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 1.55D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R2 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R3 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R4 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R5 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R6 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R7 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R8 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R9 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R10 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R11 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 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 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A2 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A3 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A4 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A5 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A6 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A7 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A8 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A9 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A10 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A11 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A12 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A13 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A14 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A15 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A16 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A17 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A18 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 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 1.09164 -0.00002 0.00041 -0.00071 -0.00029 1.09134 D2 3.13348 -0.00003 0.00034 -0.00083 -0.00050 3.13298 D3 -1.01490 0.00000 0.00055 -0.00047 0.00008 -1.01483 D4 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D5 -1.01490 0.00000 0.00055 -0.00047 0.00008 -1.01483 D6 1.11990 0.00004 0.00076 -0.00011 0.00065 1.12055 D7 -0.95021 0.00000 0.00049 -0.00058 -0.00009 -0.95030 D8 1.09164 -0.00002 0.00041 -0.00071 -0.00029 1.09134 D9 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D10 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D11 0.98154 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D12 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D13 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D14 2.02498 0.00001 -0.00199 -0.00006 -0.00205 2.02294 D15 -1.11604 0.00001 -0.00180 0.00000 -0.00181 -1.11784 D16 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D17 0.98154 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D18 2.02498 0.00001 -0.00199 -0.00006 -0.00205 2.02294 D19 -1.11604 0.00001 -0.00180 0.00000 -0.00181 -1.11784 D20 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D21 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D22 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D23 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D24 0.00219 -0.00001 -0.00004 -0.00030 -0.00034 0.00185 D25 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 D26 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D27 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D28 0.00219 -0.00001 -0.00004 -0.00030 -0.00034 0.00185 D29 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006664 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106183 0.768075 -1.080240 2 6 0 0.106183 -0.768075 -1.080240 3 1 0 -1.168643 0.987811 -1.084640 4 1 0 -0.314253 -1.172426 -1.997411 5 1 0 1.168643 -0.987811 -1.084640 6 6 0 -0.552256 -1.430576 0.104076 7 6 0 0.064360 -2.194256 0.980145 8 1 0 -1.607436 -1.243025 0.208846 9 1 0 -0.455458 -2.643393 1.804769 10 1 0 1.116685 -2.400715 0.911380 11 6 0 0.552256 1.430576 0.104076 12 6 0 -0.064360 2.194256 0.980145 13 1 0 1.607436 1.243025 0.208846 14 1 0 0.455458 2.643393 1.804769 15 1 0 -1.116685 2.400715 0.911380 16 1 0 0.314253 1.172427 -1.997411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550760 0.000000 3 H 1.084954 2.169870 0.000000 4 H 2.156396 1.086954 2.495948 0.000000 5 H 2.169870 1.084954 3.060390 1.751061 0.000000 6 C 2.536859 1.508327 2.764339 2.130618 2.137892 7 C 3.612433 2.506177 3.988631 3.170697 2.634063 8 H 2.821352 2.196317 2.615773 2.558295 3.073248 9 H 4.481449 3.486479 4.694993 4.079247 3.705043 10 H 3.937408 2.766437 4.548508 3.466604 2.446036 11 C 1.508327 2.536859 2.137892 3.455822 2.764339 12 C 2.506177 3.612433 2.634063 4.501425 3.988631 13 H 2.196317 2.821352 3.073248 3.794056 2.615773 14 H 3.486479 4.481449 3.705043 5.441462 4.694993 15 H 2.766437 3.937408 2.446036 4.676783 4.548508 16 H 1.086954 2.156396 1.751061 2.427624 2.495948 6 7 8 9 10 6 C 0.000000 7 C 1.315644 0.000000 8 H 1.076827 2.072352 0.000000 9 H 2.091089 1.073285 2.415586 0.000000 10 H 2.092433 1.074589 3.042143 1.824464 0.000000 11 C 3.066943 3.760976 3.438515 4.528252 3.955895 12 C 3.760976 4.390398 3.845891 4.922988 4.744823 13 H 3.438515 3.845891 4.063969 4.680464 3.743157 14 H 4.528252 4.922988 4.680464 5.364688 5.165113 15 H 3.955895 4.744823 3.743157 5.165113 5.295438 16 H 3.455822 4.501425 3.794056 5.441462 4.676783 11 12 13 14 15 11 C 0.000000 12 C 1.315644 0.000000 13 H 1.076827 2.072352 0.000000 14 H 2.091089 1.073285 2.415586 0.000000 15 H 2.092433 1.074589 3.042143 1.824464 0.000000 16 H 2.130618 3.170697 2.558295 4.079247 3.466604 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 -0.256782 -0.731627 1.074450 2 6 0 0.256782 0.731627 1.074450 3 1 0 -1.341720 -0.735721 1.078850 4 1 0 -0.074860 1.211501 1.991621 5 1 0 1.341720 0.735721 1.078850 6 6 0 -0.256782 1.511819 -0.109866 7 6 0 0.499368 2.137646 -0.985935 8 1 0 -1.328185 1.537818 -0.214636 9 1 0 0.079233 2.681173 -1.810560 10 1 0 1.571732 2.130745 -0.917170 11 6 0 0.256782 -1.511819 -0.109866 12 6 0 -0.499368 -2.137646 -0.985935 13 1 0 1.328185 -1.537818 -0.214636 14 1 0 -0.079233 -2.681173 -1.810560 15 1 0 -1.571732 -2.130745 -0.917170 16 1 0 0.074860 -1.211501 1.991621 --------------------------------------------------------------------- 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 218.7350201594 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: "H:\Physical Comp\Optimisation of hexadiene (Gauch 3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000179 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 0.000013366 0.000039631 0.000004075 2 6 -0.000013366 -0.000039631 0.000004075 3 1 0.000005903 -0.000011007 0.000001375 4 1 -0.000002043 0.000004924 -0.000008419 5 1 -0.000005903 0.000011007 0.000001375 6 6 0.000005463 0.000012204 -0.000014846 7 6 0.000003919 -0.000009418 0.000015705 8 1 0.000002417 0.000004344 0.000001884 9 1 -0.000000449 -0.000003355 -0.000001714 10 1 0.000001093 0.000002972 0.000001941 11 6 -0.000005463 -0.000012204 -0.000014846 12 6 -0.000003919 0.000009418 0.000015705 13 1 -0.000002417 -0.000004344 0.000001884 14 1 0.000000449 0.000003355 -0.000001714 15 1 -0.000001093 -0.000002972 0.000001941 16 1 0.000002043 -0.000004924 -0.000008419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039631 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=-5.13009864D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97035 0.08213 -0.03731 -0.01627 0.00110 Iteration 1 RMS(Cart)= 0.00033101 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.62D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R2 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R3 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R4 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R5 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R6 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R7 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R8 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R10 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 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 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A2 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A3 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A4 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A5 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A6 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A7 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A8 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A9 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A10 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A11 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A12 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A13 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A14 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A15 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A16 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A18 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 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 1.09134 0.00000 -0.00026 -0.00020 -0.00046 1.09089 D2 3.13298 0.00000 -0.00022 -0.00027 -0.00049 3.13250 D3 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D4 -3.05647 0.00000 -0.00037 -0.00014 -0.00051 -3.05697 D5 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D6 1.12055 -0.00001 -0.00044 -0.00015 -0.00059 1.11996 D7 -0.95030 0.00000 -0.00030 -0.00013 -0.00042 -0.95072 D8 1.09134 0.00000 -0.00026 -0.00020 -0.00046 1.09089 D9 -3.05647 0.00000 -0.00037 -0.00014 -0.00051 -3.05697 D10 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D11 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D12 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03211 D13 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D14 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D15 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D16 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D17 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D18 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D19 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D20 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03211 D21 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D22 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D23 0.00570 0.00000 0.00001 0.00003 0.00005 0.00575 D24 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 D25 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 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 0.000800 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) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,16) 1.087 -DE/DX = 0.0 ! ! R5 R(2,4) 1.087 -DE/DX = 0.0 ! ! R6 R(2,5) 1.085 -DE/DX = 0.0 ! ! R7 R(2,6) 1.5083 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3156 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0768 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0733 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0746 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3156 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0768 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0733 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.5558 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.0435 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.3928 -DE/DX = 0.0 ! ! A4 A(3,1,11) 109.9813 -DE/DX = 0.0 ! ! A5 A(3,1,16) 107.4587 -DE/DX = 0.0 ! ! A6 A(11,1,16) 109.2864 -DE/DX = 0.0 ! ! A7 A(1,2,4) 108.3928 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.5558 -DE/DX = 0.0 ! ! A9 A(1,2,6) 112.0435 -DE/DX = 0.0 ! ! A10 A(4,2,5) 107.4587 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.2864 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.9813 -DE/DX = 0.0 ! ! A13 A(2,6,7) 124.9739 -DE/DX = 0.0 ! ! A14 A(2,6,8) 115.3188 -DE/DX = 0.0 ! ! A15 A(7,6,8) 119.7073 -DE/DX = 0.0 ! ! A16 A(6,7,9) 121.8384 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.8624 -DE/DX = 0.0 ! ! A18 A(9,7,10) 116.299 -DE/DX = 0.0 ! ! A19 A(1,11,12) 124.9739 -DE/DX = 0.0 ! ! A20 A(1,11,13) 115.3188 -DE/DX = 0.0 ! ! A21 A(12,11,13) 119.7073 -DE/DX = 0.0 ! ! A22 A(11,12,14) 121.8384 -DE/DX = 0.0 ! ! A23 A(11,12,15) 121.8624 -DE/DX = 0.0 ! ! A24 A(14,12,15) 116.299 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 62.5294 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.5068 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -58.1452 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -175.1226 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -58.1452 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 64.2028 -DE/DX = 0.0 ! ! D7 D(16,1,2,4) -54.448 -DE/DX = 0.0 ! ! D8 D(16,1,2,5) 62.5294 -DE/DX = 0.0 ! ! D9 D(16,1,2,6) -175.1226 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -123.9391 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 56.1076 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) -1.8337 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) 178.213 -DE/DX = 0.0 ! ! D14 D(16,1,11,12) 115.9057 -DE/DX = 0.0 ! ! D15 D(16,1,11,13) -64.0476 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -123.9391 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 56.1076 -DE/DX = 0.0 ! ! D18 D(4,2,6,7) 115.9057 -DE/DX = 0.0 ! ! D19 D(4,2,6,8) -64.0476 -DE/DX = 0.0 ! ! D20 D(5,2,6,7) -1.8337 -DE/DX = 0.0 ! ! D21 D(5,2,6,8) 178.213 -DE/DX = 0.0 ! ! D22 D(2,6,7,9) -179.8456 -DE/DX = 0.0 ! ! D23 D(2,6,7,10) 0.3268 -DE/DX = 0.0 ! ! D24 D(8,6,7,9) 0.1058 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) -179.7218 -DE/DX = 0.0 ! ! D26 D(1,11,12,14) -179.8456 -DE/DX = 0.0 ! ! D27 D(1,11,12,15) 0.3268 -DE/DX = 0.0 ! ! D28 D(13,11,12,14) 0.1058 -DE/DX = 0.0 ! ! D29 D(13,11,12,15) -179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106183 0.768075 -1.080240 2 6 0 0.106183 -0.768075 -1.080240 3 1 0 -1.168643 0.987811 -1.084640 4 1 0 -0.314253 -1.172426 -1.997411 5 1 0 1.168643 -0.987811 -1.084640 6 6 0 -0.552256 -1.430576 0.104076 7 6 0 0.064360 -2.194256 0.980145 8 1 0 -1.607436 -1.243025 0.208846 9 1 0 -0.455458 -2.643393 1.804769 10 1 0 1.116685 -2.400715 0.911380 11 6 0 0.552256 1.430576 0.104076 12 6 0 -0.064360 2.194256 0.980145 13 1 0 1.607436 1.243025 0.208846 14 1 0 0.455458 2.643393 1.804769 15 1 0 -1.116685 2.400715 0.911380 16 1 0 0.314253 1.172427 -1.997411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550760 0.000000 3 H 1.084954 2.169870 0.000000 4 H 2.156396 1.086954 2.495948 0.000000 5 H 2.169870 1.084954 3.060390 1.751061 0.000000 6 C 2.536859 1.508327 2.764339 2.130618 2.137892 7 C 3.612433 2.506177 3.988631 3.170697 2.634063 8 H 2.821352 2.196317 2.615773 2.558295 3.073248 9 H 4.481449 3.486479 4.694993 4.079247 3.705043 10 H 3.937408 2.766437 4.548508 3.466604 2.446036 11 C 1.508327 2.536859 2.137892 3.455822 2.764339 12 C 2.506177 3.612433 2.634063 4.501425 3.988631 13 H 2.196317 2.821352 3.073248 3.794056 2.615773 14 H 3.486479 4.481449 3.705043 5.441462 4.694993 15 H 2.766437 3.937408 2.446036 4.676783 4.548508 16 H 1.086954 2.156396 1.751061 2.427624 2.495948 6 7 8 9 10 6 C 0.000000 7 C 1.315644 0.000000 8 H 1.076827 2.072352 0.000000 9 H 2.091089 1.073285 2.415586 0.000000 10 H 2.092433 1.074589 3.042143 1.824464 0.000000 11 C 3.066943 3.760976 3.438515 4.528252 3.955895 12 C 3.760976 4.390398 3.845891 4.922988 4.744823 13 H 3.438515 3.845891 4.063969 4.680464 3.743157 14 H 4.528252 4.922988 4.680464 5.364688 5.165113 15 H 3.955895 4.744823 3.743157 5.165113 5.295438 16 H 3.455822 4.501425 3.794056 5.441462 4.676783 11 12 13 14 15 11 C 0.000000 12 C 1.315644 0.000000 13 H 1.076827 2.072352 0.000000 14 H 2.091089 1.073285 2.415586 0.000000 15 H 2.092433 1.074589 3.042143 1.824464 0.000000 16 H 2.130618 3.170697 2.558295 4.079247 3.466604 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 -0.256782 -0.731627 1.074450 2 6 0 0.256782 0.731627 1.074450 3 1 0 -1.341720 -0.735721 1.078850 4 1 0 -0.074860 1.211501 1.991621 5 1 0 1.341720 0.735721 1.078850 6 6 0 -0.256782 1.511819 -0.109866 7 6 0 0.499368 2.137646 -0.985935 8 1 0 -1.328185 1.537818 -0.214636 9 1 0 0.079233 2.681173 -1.810560 10 1 0 1.571732 2.130745 -0.917170 11 6 0 0.256782 -1.511819 -0.109866 12 6 0 -0.499368 -2.137646 -0.985935 13 1 0 1.328185 -1.537818 -0.214636 14 1 0 -0.079233 -2.681173 -1.810560 15 1 0 -1.571732 -2.130745 -0.917170 16 1 0 0.074860 -1.211501 1.991621 --------------------------------------------------------------------- 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 5.458647 0.248406 0.391224 -0.045026 -0.041192 -0.090300 2 C 0.248406 5.458647 -0.041192 0.387698 0.391224 0.267084 3 H 0.391224 -0.041192 0.500997 -0.001292 0.002907 -0.001260 4 H -0.045026 0.387698 -0.001292 0.503827 -0.023227 -0.048825 5 H -0.041192 0.391224 0.002907 -0.023227 0.500997 -0.050525 6 C -0.090300 0.267084 -0.001260 -0.048825 -0.050525 5.266743 7 C 0.000849 -0.078352 0.000081 0.000533 0.001955 0.549008 8 H -0.000404 -0.041260 0.001946 -0.000154 0.002267 0.398151 9 H -0.000071 0.002631 0.000001 -0.000064 0.000056 -0.051147 10 H 0.000001 -0.001965 0.000004 0.000080 0.002358 -0.055068 11 C 0.267084 -0.090300 -0.050525 0.003923 -0.001260 0.001770 12 C -0.078352 0.000849 0.001955 -0.000049 0.000081 0.000695 13 H -0.041260 -0.000404 0.002267 -0.000024 0.001946 0.000186 14 H 0.002631 -0.000071 0.000056 0.000001 0.000001 0.000006 15 H -0.001965 0.000001 0.002358 0.000000 0.000004 0.000027 16 H 0.387698 -0.045026 -0.023227 -0.001411 -0.001292 0.003923 7 8 9 10 11 12 1 C 0.000849 -0.000404 -0.000071 0.000001 0.267084 -0.078352 2 C -0.078352 -0.041260 0.002631 -0.001965 -0.090300 0.000849 3 H 0.000081 0.001946 0.000001 0.000004 -0.050525 0.001955 4 H 0.000533 -0.000154 -0.000064 0.000080 0.003923 -0.000049 5 H 0.001955 0.002267 0.000056 0.002358 -0.001260 0.000081 6 C 0.549008 0.398151 -0.051147 -0.055068 0.001770 0.000695 7 C 5.187656 -0.040203 0.396373 0.399980 0.000695 -0.000064 8 H -0.040203 0.461019 -0.002165 0.002328 0.000186 0.000059 9 H 0.396373 -0.002165 0.467190 -0.021818 0.000006 0.000004 10 H 0.399980 0.002328 -0.021818 0.471999 0.000027 0.000000 11 C 0.000695 0.000186 0.000006 0.000027 5.266743 0.549008 12 C -0.000064 0.000059 0.000004 0.000000 0.549008 5.187656 13 H 0.000059 0.000019 0.000001 0.000028 0.398151 -0.040203 14 H 0.000004 0.000001 0.000000 0.000000 -0.051147 0.396373 15 H 0.000000 0.000028 0.000000 0.000000 -0.055068 0.399980 16 H -0.000049 -0.000024 0.000001 0.000000 -0.048825 0.000533 13 14 15 16 1 C -0.041260 0.002631 -0.001965 0.387698 2 C -0.000404 -0.000071 0.000001 -0.045026 3 H 0.002267 0.000056 0.002358 -0.023227 4 H -0.000024 0.000001 0.000000 -0.001411 5 H 0.001946 0.000001 0.000004 -0.001292 6 C 0.000186 0.000006 0.000027 0.003923 7 C 0.000059 0.000004 0.000000 -0.000049 8 H 0.000019 0.000001 0.000028 -0.000024 9 H 0.000001 0.000000 0.000000 0.000001 10 H 0.000028 0.000000 0.000000 0.000000 11 C 0.398151 -0.051147 -0.055068 -0.048825 12 C -0.040203 0.396373 0.399980 0.000533 13 H 0.461019 -0.002165 0.002328 -0.000154 14 H -0.002165 0.467190 -0.021818 -0.000064 15 H 0.002328 -0.021818 0.471999 0.000080 16 H -0.000154 -0.000064 0.000080 0.503827 Mulliken charges: 1 1 C -0.457970 2 C -0.457970 3 H 0.213699 4 H 0.224010 5 H 0.213699 6 C -0.190466 7 C -0.418525 8 H 0.218206 9 H 0.209002 10 H 0.202046 11 C -0.190466 12 C -0.418525 13 H 0.218206 14 H 0.209002 15 H 0.202046 16 H 0.224010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 2 C -0.020262 6 C 0.027740 7 C -0.007477 11 C 0.027740 12 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= -36.3017 YY= -41.7992 ZZ= -38.3918 XY= -0.1599 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5293 YY= -2.9683 ZZ= 0.4391 XY= -0.1599 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= -0.9288 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1586 XYZ= -0.7348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9578 YYYY= -702.9511 ZZZZ= -250.2679 XXXY= -34.7122 XXXZ= 0.0000 YYYX= -40.9787 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1963 XXZZ= -62.3004 YYZZ= -134.0426 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5193 N-N= 2.187350201594D+02 E-N=-9.757211375181D+02 KE= 2.312793724514D+02 Symmetry A KE= 1.166990422296D+02 Symmetry B KE= 1.145803302218D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C6H10|KWL11|12-Mar-2014| 0||# opt hf/3-21g geom=connectivity||Optimisation of hexadiene (Gauch 3)||0,1|C,-0.1061826016,0.7680753432,-1.0802396739|C,0.1061826016,-0.7 680753308,-1.0802396827|H,-1.1686434209,0.9878106622,-1.0846399778|H,- 0.3142532053,-1.1724264944,-1.9974108009|H,1.1686434209,-0.9878106497, -1.0846399892|C,-0.5522561474,-1.4305760367,0.104075513|C,0.0643601958 ,-2.1942555754,0.9801445419|H,-1.6074358881,-1.243024537,0.208845817|H ,-0.4554577035,-2.6433929816,1.8047694068|H,1.1166851604,-2.4007146312 ,0.9113800987|C,0.5522561474,1.4305760355,0.1040755295|C,-0.0643601958 ,2.1942555641,0.9801445671|H,1.6074358881,1.2430245346,0.2088458313|H, 0.4554577035,2.6433929608,1.8047694372|H,-1.1166851604,2.4007146207,0. 9113801263|H,0.3142532053,1.1724265174,-1.9974107874||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.691667|RMSD=7.504e-009|RMSF=1.086e-005|Dipo le=0.,0.,-0.1497042|Quadrupole=1.7651903,-2.0916417,0.3264513,-0.68695 8,0.,0.|PG=C02 [X(C6H10)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 21:00:16 2014.