Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4472. 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 28-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\ttc1411hexadieneanti3_opt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.40447 2.6423 -0.10113 H -3.92321 3.42198 0.45149 H -5.39163 2.7905 -0.48643 C -3.76374 1.46709 -0.31303 H -2.77658 1.31888 0.07227 C -4.45639 0.34493 -1.10839 H -4.10747 -0.60542 -0.762 H -4.22783 0.4514 -2.14825 C -5.98019 0.43733 -0.90565 H -6.32911 1.38768 -1.25204 H -6.20875 0.33085 0.13421 C -6.67284 -0.68483 -1.70101 H -7.66 -0.53663 -2.08631 C -6.0321 -1.86004 -1.91292 H -6.51337 -2.63972 -2.46553 H -5.04495 -2.00825 -1.52761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9998 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.404475 2.642298 -0.101127 2 1 0 -3.923215 3.421981 0.451489 3 1 0 -5.391630 2.790504 -0.486431 4 6 0 -3.763737 1.467089 -0.313033 5 1 0 -2.776582 1.318882 0.072272 6 6 0 -4.456391 0.344929 -1.108388 7 1 0 -4.107473 -0.605424 -0.762000 8 1 0 -4.227825 0.451402 -2.148254 9 6 0 -5.980189 0.437327 -0.905654 10 1 0 -6.329107 1.387681 -1.252042 11 1 0 -6.208754 0.330855 0.134212 12 6 0 -6.672843 -0.684832 -1.701009 13 1 0 -7.659997 -0.536626 -2.086314 14 6 0 -6.032105 -1.860042 -1.912915 15 1 0 -6.513365 -2.639725 -2.465529 16 1 0 -5.044949 -2.008247 -1.527612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210284 3.641061 2.148263 2.483995 8 H 3.003658 3.959267 3.096368 2.148263 2.790944 9 C 2.827019 3.870547 2.461623 2.514809 3.463607 10 H 2.569607 3.581719 1.852819 2.732978 3.791962 11 H 2.941697 3.857385 2.665101 2.732978 3.572092 12 C 4.333002 5.390697 3.898033 3.875582 4.726546 13 H 4.964368 6.006210 4.333002 4.726546 5.652446 14 C 5.118869 6.159349 4.906388 4.333002 4.964368 15 H 6.159350 7.208478 5.887487 5.390697 6.006210 16 H 4.906388 5.887487 4.922627 3.898033 4.333002 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.791962 3.572092 2.272510 2.483995 14 C 2.827019 2.569607 2.941697 2.509019 3.327561 15 H 3.870547 3.581719 3.857385 3.490808 4.210285 16 H 2.461623 1.852819 2.665101 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959266 2.105120 2.425200 1.070000 0.000000 16 H 3.096369 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510980 -0.493317 0.048179 2 1 0 3.566399 -0.505060 -0.127472 3 1 0 2.002277 -1.397216 0.311026 4 6 0 1.818542 0.666381 -0.062258 5 1 0 2.327245 1.570279 -0.325106 6 6 0 0.299528 0.683281 0.190550 7 1 0 -0.152538 1.449265 -0.404265 8 1 0 0.112403 0.878536 1.225809 9 6 0 -0.299528 -0.683281 -0.190550 10 1 0 0.152538 -1.449265 0.404265 11 1 0 -0.112403 -0.878536 -1.225809 12 6 0 -1.818542 -0.666381 0.062258 13 1 0 -2.327245 -1.570279 0.325106 14 6 0 -2.510980 0.493318 -0.048179 15 1 0 -3.566399 0.505060 0.127470 16 1 0 -2.002277 1.397216 -0.311025 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5928247 1.7897475 1.5769384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7804064919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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 canonical form, NReq=4722976. 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) = -231.672012852 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17742 -11.17736 -11.16547 -11.16528 -11.15860 Alpha occ. eigenvalues -- -11.15855 -1.10054 -1.03857 -0.95773 -0.88230 Alpha occ. eigenvalues -- -0.76793 -0.73025 -0.67367 -0.62356 -0.61970 Alpha occ. eigenvalues -- -0.57708 -0.56299 -0.52183 -0.49816 -0.48475 Alpha occ. eigenvalues -- -0.45805 -0.35532 -0.35109 Alpha virt. eigenvalues -- 0.17939 0.18295 0.27718 0.28249 0.31440 Alpha virt. eigenvalues -- 0.32221 0.34244 0.35293 0.37360 0.37716 Alpha virt. eigenvalues -- 0.40246 0.43049 0.46296 0.50668 0.52990 Alpha virt. eigenvalues -- 0.57672 0.58723 0.89895 0.90761 0.93410 Alpha virt. eigenvalues -- 0.96881 0.98367 0.98787 1.03220 1.06839 Alpha virt. eigenvalues -- 1.07997 1.09866 1.10365 1.11214 1.12124 Alpha virt. eigenvalues -- 1.20226 1.23011 1.25349 1.32596 1.34473 Alpha virt. eigenvalues -- 1.38284 1.39454 1.40087 1.40992 1.45176 Alpha virt. eigenvalues -- 1.49621 1.49823 1.62470 1.62600 1.69674 Alpha virt. eigenvalues -- 1.78764 1.80522 2.01933 2.03657 2.19864 Alpha virt. eigenvalues -- 2.61267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243853 0.394558 0.400174 0.532959 -0.040149 -0.084467 2 H 0.394558 0.459914 -0.018800 -0.048944 -0.001491 0.002525 3 H 0.400174 -0.018800 0.462305 -0.054061 0.001881 -0.002004 4 C 0.532959 -0.048944 -0.054061 5.281435 0.402571 0.271531 5 H -0.040149 -0.001491 0.001881 0.402571 0.443615 -0.031331 6 C -0.084467 0.002525 -0.002004 0.271531 -0.031331 5.452296 7 H 0.002855 -0.000041 0.000042 -0.046781 -0.001532 0.386985 8 H -0.000801 -0.000063 0.000194 -0.040941 0.000654 0.384137 9 C -0.016136 0.000225 -0.001767 -0.077296 0.002067 0.257024 10 H -0.002845 0.000044 0.001542 -0.003370 -0.000006 -0.042030 11 H 0.001714 -0.000046 -0.000079 0.001499 0.000006 -0.045537 12 C 0.000196 -0.000001 0.000117 0.005152 -0.000036 -0.077296 13 H 0.000003 0.000000 0.000001 -0.000036 0.000000 0.002067 14 C -0.000024 0.000000 -0.000005 0.000196 0.000003 -0.016136 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000225 16 H -0.000005 0.000000 0.000000 0.000117 0.000001 -0.001767 7 8 9 10 11 12 1 C 0.002855 -0.000801 -0.016136 -0.002845 0.001714 0.000196 2 H -0.000041 -0.000063 0.000225 0.000044 -0.000046 -0.000001 3 H 0.000042 0.000194 -0.001767 0.001542 -0.000079 0.000117 4 C -0.046781 -0.040941 -0.077296 -0.003370 0.001499 0.005152 5 H -0.001532 0.000654 0.002067 -0.000006 0.000006 -0.000036 6 C 0.386985 0.384137 0.257024 -0.042030 -0.045537 -0.077296 7 H 0.506657 -0.025137 -0.042030 0.003246 -0.002147 -0.003370 8 H -0.025137 0.480142 -0.045537 -0.002147 0.003114 0.001499 9 C -0.042030 -0.045537 5.452295 0.386985 0.384137 0.271531 10 H 0.003246 -0.002147 0.386985 0.506657 -0.025137 -0.046781 11 H -0.002147 0.003114 0.384137 -0.025137 0.480142 -0.040941 12 C -0.003370 0.001499 0.271531 -0.046781 -0.040941 5.281435 13 H -0.000006 0.000006 -0.031331 -0.001532 0.000654 0.402571 14 C -0.002845 0.001714 -0.084467 0.002855 -0.000801 0.532959 15 H 0.000044 -0.000046 0.002525 -0.000041 -0.000063 -0.048944 16 H 0.001542 -0.000079 -0.002004 0.000042 0.000194 -0.054061 13 14 15 16 1 C 0.000003 -0.000024 0.000000 -0.000005 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000001 -0.000005 0.000000 0.000000 4 C -0.000036 0.000196 -0.000001 0.000117 5 H 0.000000 0.000003 0.000000 0.000001 6 C 0.002067 -0.016136 0.000225 -0.001767 7 H -0.000006 -0.002845 0.000044 0.001542 8 H 0.000006 0.001714 -0.000046 -0.000079 9 C -0.031331 -0.084467 0.002525 -0.002004 10 H -0.001532 0.002855 -0.000041 0.000042 11 H 0.000654 -0.000801 -0.000063 0.000194 12 C 0.402571 0.532959 -0.048944 -0.054061 13 H 0.443615 -0.040149 -0.001491 0.001881 14 C -0.040149 5.243853 0.394558 0.400174 15 H -0.001491 0.394558 0.459914 -0.018800 16 H 0.001881 0.400174 -0.018800 0.462305 Mulliken charges: 1 1 C -0.431884 2 H 0.212120 3 H 0.210461 4 C -0.224032 5 H 0.223747 6 C -0.456221 7 H 0.222517 8 H 0.243292 9 C -0.456221 10 H 0.222517 11 H 0.243292 12 C -0.224032 13 H 0.223747 14 C -0.431884 15 H 0.212120 16 H 0.210461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009303 4 C -0.000285 6 C 0.009588 9 C 0.009588 12 C -0.000285 14 C -0.009303 Electronic spatial extent (au): = 779.7716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7582 YY= -36.2466 ZZ= -41.9728 XY= 0.4152 XZ= -0.9876 YZ= -1.2946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2343 YY= 2.7459 ZZ= -2.9802 XY= 0.4152 XZ= -0.9876 YZ= -1.2946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.7799 YYYY= -167.0751 ZZZZ= -60.5379 XXXY= 0.6205 XXXZ= -19.1529 YYYX= 4.9007 YYYZ= -5.7699 ZZZX= -0.6607 ZZZY= 0.7085 XXYY= -160.3892 XXZZ= -172.3799 YYZZ= -39.4877 XXYZ= -6.6317 YYXZ= -1.0749 ZZXY= 0.4031 N-N= 2.187804064919D+02 E-N=-9.756577987673D+02 KE= 2.311653272490D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.032349104 -0.040573541 -0.003561528 2 1 -0.002721601 0.004344617 -0.000018998 3 1 0.003138108 0.008615564 0.004515469 4 6 -0.035796159 0.036103259 -0.002108821 5 1 0.002786469 -0.002470934 -0.000831574 6 6 0.004599392 0.024027125 0.024443373 7 1 0.005928843 -0.003112341 0.002211277 8 1 0.003065185 -0.002227020 -0.009746307 9 6 -0.004599369 -0.024027101 -0.024443424 10 1 -0.005928841 0.003112347 -0.002211271 11 1 -0.003065190 0.002227011 0.009746300 12 6 0.035796166 -0.036103253 0.002108813 13 1 -0.002786491 0.002470914 0.000831622 14 6 -0.032349124 0.040573520 0.003561578 15 1 0.002721634 -0.004344586 0.000018926 16 1 -0.003138126 -0.008615582 -0.004515436 ------------------------------------------------------------------- Cartesian Forces: Max 0.040573541 RMS 0.016826241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039291271 RMS 0.012831716 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=-3.84894511D-02 EMin= 2.36824020D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.16679809 RMS(Int)= 0.00530843 Iteration 2 RMS(Cart)= 0.00695374 RMS(Int)= 0.00053280 Iteration 3 RMS(Cart)= 0.00003130 RMS(Int)= 0.00053256 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00193 0.00000 0.00387 0.00387 2.02588 R2 2.02201 -0.00333 0.00000 -0.00667 -0.00667 2.01533 R3 2.56096 -0.03929 0.00000 -0.05603 -0.05603 2.50493 R4 2.02201 0.00261 0.00000 0.00524 0.00524 2.02725 R5 2.91018 0.00324 0.00000 0.00825 0.00825 2.91843 R6 2.02201 0.00541 0.00000 0.01086 0.01086 2.03286 R7 2.02201 0.00990 0.00000 0.01987 0.01987 2.04187 R8 2.91018 0.00976 0.00000 0.02485 0.02485 2.93503 R9 2.02201 0.00541 0.00000 0.01086 0.01086 2.03286 R10 2.02201 0.00990 0.00000 0.01987 0.01987 2.04187 R11 2.91018 0.00324 0.00000 0.00825 0.00825 2.91843 R12 2.02201 0.00261 0.00000 0.00524 0.00524 2.02725 R13 2.56096 -0.03929 0.00000 -0.05603 -0.05603 2.50493 R14 2.02201 0.00193 0.00000 0.00387 0.00387 2.02588 R15 2.02201 -0.00333 0.00000 -0.00667 -0.00667 2.01533 A1 2.09440 -0.00968 0.00000 -0.04020 -0.04021 2.05418 A2 2.09440 -0.00015 0.00000 -0.00060 -0.00062 2.09377 A3 2.09440 0.00983 0.00000 0.04080 0.04078 2.13518 A4 2.09440 -0.01608 0.00000 -0.04869 -0.04875 2.04565 A5 2.09440 0.03749 0.00000 0.11951 0.11945 2.21384 A6 2.09440 -0.02141 0.00000 -0.07082 -0.07088 2.02352 A7 1.91063 -0.01325 0.00000 -0.05191 -0.05231 1.85832 A8 1.91063 -0.00783 0.00000 -0.01350 -0.01507 1.89556 A9 1.91063 0.03223 0.00000 0.11078 0.11039 2.02102 A10 1.91063 0.00286 0.00000 -0.01744 -0.01855 1.89208 A11 1.91063 -0.00607 0.00000 -0.01387 -0.01290 1.89774 A12 1.91063 -0.00795 0.00000 -0.01406 -0.01509 1.89554 A13 1.91063 -0.00607 0.00000 -0.01387 -0.01290 1.89774 A14 1.91063 -0.00795 0.00000 -0.01406 -0.01509 1.89554 A15 1.91063 0.03223 0.00000 0.11078 0.11039 2.02102 A16 1.91063 0.00286 0.00000 -0.01744 -0.01855 1.89208 A17 1.91063 -0.01325 0.00000 -0.05191 -0.05231 1.85832 A18 1.91063 -0.00783 0.00000 -0.01350 -0.01507 1.89556 A19 2.09440 -0.02141 0.00000 -0.07082 -0.07088 2.02352 A20 2.09440 0.03749 0.00000 0.11951 0.11945 2.21384 A21 2.09440 -0.01608 0.00000 -0.04869 -0.04875 2.04565 A22 2.09440 -0.00015 0.00000 -0.00060 -0.00062 2.09377 A23 2.09440 0.00983 0.00000 0.04080 0.04078 2.13518 A24 2.09440 -0.00968 0.00000 -0.04020 -0.04021 2.05418 D1 0.00000 -0.00018 0.00000 -0.00459 -0.00466 -0.00466 D2 -3.14159 0.00113 0.00000 0.01662 0.01669 -3.12490 D3 -3.14159 -0.00110 0.00000 -0.01623 -0.01630 3.12530 D4 0.00000 0.00021 0.00000 0.00499 0.00506 0.00506 D5 -2.61799 -0.00575 0.00000 -0.04875 -0.04769 -2.66568 D6 1.57080 0.00366 0.00000 0.01267 0.01247 1.58327 D7 -0.52360 -0.00155 0.00000 -0.02968 -0.03040 -0.55400 D8 0.52360 -0.00444 0.00000 -0.02754 -0.02657 0.49703 D9 -1.57080 0.00496 0.00000 0.03388 0.03359 -1.53721 D10 2.61799 -0.00025 0.00000 -0.00847 -0.00928 2.60871 D11 1.04720 0.00021 0.00000 0.00423 0.00405 1.05125 D12 -1.04720 0.00529 0.00000 0.04269 0.04288 -1.00431 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00508 0.00000 0.03846 0.03883 1.08603 D16 -1.04720 -0.00021 0.00000 -0.00423 -0.00405 -1.05125 D17 -1.04720 -0.00508 0.00000 -0.03846 -0.03883 -1.08603 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 -0.00529 0.00000 -0.04269 -0.04288 1.00431 D20 -2.61799 0.00025 0.00000 0.00847 0.00928 -2.60871 D21 0.52360 0.00155 0.00000 0.02968 0.03040 0.55400 D22 -0.52360 0.00444 0.00000 0.02754 0.02657 -0.49703 D23 2.61799 0.00575 0.00000 0.04875 0.04769 2.66568 D24 1.57080 -0.00496 0.00000 -0.03388 -0.03359 1.53721 D25 -1.57080 -0.00366 0.00000 -0.01267 -0.01247 -1.58327 D26 3.14159 -0.00113 0.00000 -0.01662 -0.01669 3.12490 D27 0.00000 -0.00021 0.00000 -0.00499 -0.00506 -0.00506 D28 0.00000 0.00018 0.00000 0.00459 0.00466 0.00466 D29 3.14159 0.00110 0.00000 0.01623 0.01630 -3.12530 Item Value Threshold Converged? Maximum Force 0.039291 0.000450 NO RMS Force 0.012832 0.000300 NO Maximum Displacement 0.517437 0.001800 NO RMS Displacement 0.165823 0.001200 NO Predicted change in Energy=-2.072802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.307419 2.788821 -0.036877 2 1 0 -3.741942 3.519927 0.506272 3 1 0 -5.281788 3.064320 -0.371628 4 6 0 -3.784720 1.595502 -0.281552 5 1 0 -2.791830 1.411343 0.080521 6 6 0 -4.445007 0.437504 -1.061374 7 1 0 -4.016590 -0.471756 -0.678055 8 1 0 -4.177495 0.527533 -2.104369 9 6 0 -5.991572 0.344753 -0.952668 10 1 0 -6.419989 1.254013 -1.335988 11 1 0 -6.259084 0.254723 0.090327 12 6 0 -6.651859 -0.813246 -1.732490 13 1 0 -7.644750 -0.629087 -2.094563 14 6 0 -6.129161 -2.006564 -1.977165 15 1 0 -6.694638 -2.737671 -2.520314 16 1 0 -5.154791 -2.282063 -1.642414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072050 0.000000 3 H 1.066468 1.830141 0.000000 4 C 1.325552 2.079882 2.099226 0.000000 5 H 2.051399 2.351617 3.022692 1.072774 0.000000 6 C 2.568505 3.528902 2.841851 1.544365 2.232775 7 H 3.335724 4.172721 3.768084 2.117672 2.370978 8 H 3.066729 3.994944 3.264527 2.148835 2.734033 9 C 3.106205 4.155848 2.870095 2.623922 3.527527 10 H 2.916552 3.962351 2.345784 2.858862 3.898050 11 H 3.201067 4.143739 3.010373 2.838743 3.655095 12 C 4.620215 5.679442 4.331807 4.015940 4.809951 13 H 5.201340 6.261834 4.710981 4.809951 5.696067 14 C 5.484449 6.512172 5.386061 4.620215 5.201340 15 H 6.512172 7.552230 6.346344 5.679442 6.261835 16 H 5.386061 6.346344 5.496802 4.331807 4.710981 6 7 8 9 10 6 C 0.000000 7 H 1.075745 0.000000 8 H 1.080512 1.748955 0.000000 9 C 1.553152 2.154682 2.156548 0.000000 10 H 2.154682 3.031086 2.479307 1.075745 0.000000 11 H 2.156548 2.479307 3.037125 1.080512 1.748955 12 C 2.623922 2.858862 2.838743 1.544365 2.117672 13 H 3.527527 3.898050 3.655095 2.232775 2.370978 14 C 3.106206 2.916552 3.201067 2.568505 3.335724 15 H 4.155848 3.962351 4.143740 3.528902 4.172721 16 H 2.870094 2.345784 3.010372 2.841851 3.768084 11 12 13 14 15 11 H 0.000000 12 C 2.148835 0.000000 13 H 2.734033 1.072774 0.000000 14 C 3.066729 1.325552 2.051399 0.000000 15 H 3.994943 2.079882 2.351617 1.072050 0.000000 16 H 3.264527 2.099226 3.022692 1.066468 1.830141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702352 -0.464528 0.036100 2 1 0 3.755420 -0.368934 -0.140537 3 1 0 2.328917 -1.429042 0.296126 4 6 0 1.915870 0.598214 -0.059363 5 1 0 2.380924 1.531503 -0.311438 6 6 0 0.390971 0.646304 0.180288 7 1 0 0.013530 1.456664 -0.418113 8 1 0 0.212574 0.878323 1.220407 9 6 0 -0.390971 -0.646304 -0.180288 10 1 0 -0.013530 -1.456664 0.418113 11 1 0 -0.212574 -0.878323 -1.220407 12 6 0 -1.915870 -0.598214 0.059363 13 1 0 -2.380924 -1.531503 0.311438 14 6 0 -2.702352 0.464528 -0.036100 15 1 0 -3.755420 0.368933 0.140536 16 1 0 -2.328917 1.429042 -0.296126 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6464298 1.5667737 1.4169551 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0738446109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\ttc1411hexadieneanti3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001741 -0.002562 0.000525 Ang= -0.36 deg. 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 canonical form, NReq=4722918. 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) = -231.683867879 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.007811602 -0.015656451 -0.003109144 2 1 -0.001757589 0.002530939 0.000123964 3 1 -0.004595309 0.002753334 0.000073109 4 6 -0.015489951 0.006072844 -0.002867699 5 1 0.002099561 -0.004529360 -0.001143759 6 6 -0.000282197 0.006337611 0.007301616 7 1 0.002556070 -0.006210022 -0.001261746 8 1 0.002370817 -0.001841735 -0.003161723 9 6 0.000282206 -0.006337604 -0.007301636 10 1 -0.002556071 0.006210021 0.001261745 11 1 -0.002370817 0.001841736 0.003161726 12 6 0.015489959 -0.006072840 0.002867685 13 1 -0.002099575 0.004529348 0.001143791 14 6 -0.007811609 0.015656450 0.003109155 15 1 0.001757604 -0.002530926 -0.000123998 16 1 0.004595300 -0.002753343 -0.000073084 ------------------------------------------------------------------- Cartesian Forces: Max 0.015656451 RMS 0.005861444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015217311 RMS 0.004702473 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= -1.19D-02 DEPred=-2.07D-02 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8754D-01 Trust test= 5.72D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01228 0.01236 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03676 Eigenvalues --- 0.03741 0.05246 0.05333 0.09694 0.09729 Eigenvalues --- 0.13071 0.13091 0.15322 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21385 0.22001 Eigenvalues --- 0.22080 0.25923 0.28476 0.28519 0.36078 Eigenvalues --- 0.36789 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43148 Eigenvalues --- 0.51371 0.53930 RFO step: Lambda=-4.47139800D-03 EMin= 2.36824020D-03 Quartic linear search produced a step of -0.14198. Iteration 1 RMS(Cart)= 0.06499781 RMS(Int)= 0.00114525 Iteration 2 RMS(Cart)= 0.00164045 RMS(Int)= 0.00008162 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00008162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02588 0.00086 -0.00055 0.00318 0.00263 2.02851 R2 2.01533 0.00489 0.00095 0.00903 0.00998 2.02531 R3 2.50493 -0.01045 0.00795 -0.03450 -0.02655 2.47838 R4 2.02725 0.00233 -0.00074 0.00696 0.00621 2.03346 R5 2.91843 -0.01522 -0.00117 -0.04253 -0.04370 2.87473 R6 2.03286 0.00582 -0.00154 0.01665 0.01511 2.04797 R7 2.04187 0.00349 -0.00282 0.01417 0.01135 2.05322 R8 2.93503 -0.00760 -0.00353 -0.01490 -0.01843 2.91660 R9 2.03286 0.00582 -0.00154 0.01665 0.01511 2.04797 R10 2.04187 0.00349 -0.00282 0.01417 0.01135 2.05322 R11 2.91843 -0.01522 -0.00117 -0.04253 -0.04370 2.87473 R12 2.02725 0.00233 -0.00074 0.00696 0.00621 2.03346 R13 2.50493 -0.01045 0.00795 -0.03450 -0.02655 2.47838 R14 2.02588 0.00086 -0.00055 0.00318 0.00263 2.02851 R15 2.01533 0.00489 0.00095 0.00903 0.00998 2.02531 A1 2.05418 -0.00334 0.00571 -0.02864 -0.02299 2.03119 A2 2.09377 0.00266 0.00009 0.01373 0.01376 2.10753 A3 2.13518 0.00069 -0.00579 0.01510 0.00925 2.14443 A4 2.04565 0.00620 0.00692 0.01565 0.02255 2.06819 A5 2.21384 -0.00315 -0.01696 0.02343 0.00645 2.22029 A6 2.02352 -0.00305 0.01006 -0.03887 -0.02883 1.99469 A7 1.85832 0.00511 0.00743 0.01609 0.02374 1.88206 A8 1.89556 0.00358 0.00214 0.00017 0.00237 1.89793 A9 2.02102 -0.01223 -0.01567 -0.01413 -0.02972 1.99130 A10 1.89208 -0.00323 0.00263 -0.01770 -0.01495 1.87713 A11 1.89774 0.00338 0.00183 0.01426 0.01614 1.91388 A12 1.89554 0.00363 0.00214 0.00060 0.00275 1.89829 A13 1.89774 0.00338 0.00183 0.01426 0.01614 1.91388 A14 1.89554 0.00363 0.00214 0.00060 0.00275 1.89829 A15 2.02102 -0.01223 -0.01567 -0.01413 -0.02972 1.99130 A16 1.89208 -0.00323 0.00263 -0.01770 -0.01495 1.87713 A17 1.85832 0.00511 0.00743 0.01609 0.02374 1.88206 A18 1.89556 0.00358 0.00214 0.00017 0.00237 1.89793 A19 2.02352 -0.00305 0.01006 -0.03887 -0.02883 1.99469 A20 2.21384 -0.00315 -0.01696 0.02343 0.00645 2.22029 A21 2.04565 0.00620 0.00692 0.01565 0.02255 2.06819 A22 2.09377 0.00266 0.00009 0.01373 0.01376 2.10753 A23 2.13518 0.00069 -0.00579 0.01510 0.00925 2.14443 A24 2.05418 -0.00334 0.00571 -0.02864 -0.02299 2.03119 D1 -0.00466 0.00011 0.00066 0.00803 0.00882 0.00416 D2 -3.12490 0.00002 -0.00237 -0.00414 -0.00664 -3.13154 D3 3.12530 0.00083 0.00231 0.02750 0.02994 -3.12795 D4 0.00506 0.00075 -0.00072 0.01532 0.01448 0.01953 D5 -2.66568 0.00073 0.00677 0.07333 0.07994 -2.58574 D6 1.58327 0.00004 -0.00177 0.08548 0.08367 1.66693 D7 -0.55400 0.00108 0.00432 0.09454 0.09879 -0.45521 D8 0.49703 0.00055 0.00377 0.06072 0.06450 0.56154 D9 -1.53721 -0.00014 -0.00477 0.07287 0.06823 -1.46898 D10 2.60871 0.00090 0.00132 0.08193 0.08336 2.69207 D11 1.05125 -0.00100 -0.00058 -0.02213 -0.02261 1.02864 D12 -1.00431 -0.00106 -0.00609 -0.00929 -0.01533 -1.01964 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.08603 -0.00006 -0.00551 0.01284 0.00728 1.09331 D16 -1.05125 0.00100 0.00058 0.02213 0.02261 -1.02864 D17 -1.08603 0.00006 0.00551 -0.01284 -0.00728 -1.09331 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.00431 0.00106 0.00609 0.00929 0.01533 1.01964 D20 -2.60871 -0.00090 -0.00132 -0.08193 -0.08336 -2.69207 D21 0.55400 -0.00108 -0.00432 -0.09454 -0.09879 0.45521 D22 -0.49703 -0.00055 -0.00377 -0.06072 -0.06450 -0.56154 D23 2.66568 -0.00073 -0.00677 -0.07333 -0.07994 2.58574 D24 1.53721 0.00014 0.00477 -0.07287 -0.06823 1.46898 D25 -1.58327 -0.00004 0.00177 -0.08548 -0.08367 -1.66693 D26 3.12490 -0.00002 0.00237 0.00415 0.00664 3.13154 D27 -0.00506 -0.00075 0.00072 -0.01532 -0.01448 -0.01954 D28 0.00466 -0.00011 -0.00066 -0.00803 -0.00882 -0.00416 D29 -3.12530 -0.00083 -0.00231 -0.02750 -0.02994 3.12795 Item Value Threshold Converged? Maximum Force 0.015217 0.000450 NO RMS Force 0.004702 0.000300 NO Maximum Displacement 0.150769 0.001800 NO RMS Displacement 0.064640 0.001200 NO Predicted change in Energy=-2.585237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.340404 2.733486 -0.046781 2 1 0 -3.784519 3.487703 0.477073 3 1 0 -5.343097 2.988829 -0.326154 4 6 0 -3.803512 1.566258 -0.310160 5 1 0 -2.794483 1.380304 0.014172 6 6 0 -4.447806 0.402815 -1.048710 7 1 0 -4.046414 -0.515390 -0.636065 8 1 0 -4.155001 0.447750 -2.094063 9 6 0 -5.988774 0.379442 -0.965332 10 1 0 -6.390166 1.297646 -1.377977 11 1 0 -6.281579 0.334506 0.080021 12 6 0 -6.633067 -0.784002 -1.703882 13 1 0 -7.642096 -0.598048 -2.028214 14 6 0 -6.096175 -1.951229 -1.967261 15 1 0 -6.652060 -2.705446 -2.491115 16 1 0 -5.093483 -2.206573 -1.687888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073441 0.000000 3 H 1.071747 1.822968 0.000000 4 C 1.311503 2.076546 2.096255 0.000000 5 H 2.055404 2.373937 3.032920 1.076062 0.000000 6 C 2.539178 3.504924 2.830389 1.521240 2.195149 7 H 3.314948 4.163222 3.749264 2.120960 2.363006 8 H 3.074138 3.998663 3.315744 2.134693 2.676812 9 C 3.017015 4.074378 2.763033 2.571605 3.487786 10 H 2.834650 3.876461 2.250063 2.811256 3.856663 11 H 3.088582 4.041733 2.844496 2.794685 3.641135 12 C 4.513868 5.578373 4.218579 3.933518 4.729763 13 H 5.091794 6.152294 4.587820 4.729763 5.620016 14 C 5.358874 6.395350 5.259709 4.513868 5.091794 15 H 6.395350 7.442313 6.230988 5.578373 6.152294 16 H 5.259709 6.230988 5.376693 4.218579 4.587820 6 7 8 9 10 6 C 0.000000 7 H 1.083739 0.000000 8 H 1.086516 1.750767 0.000000 9 C 1.543399 2.163771 2.154396 0.000000 10 H 2.163771 3.054620 2.496210 1.083739 0.000000 11 H 2.154396 2.496210 3.043320 1.086516 1.750767 12 C 2.571605 2.811256 2.794685 1.521240 2.120961 13 H 3.487786 3.856663 3.641135 2.195149 2.363006 14 C 3.017016 2.834650 3.088582 2.539178 3.314948 15 H 4.074378 3.876461 4.041733 3.504924 4.163222 16 H 2.763033 2.250063 2.844496 2.830389 3.749264 11 12 13 14 15 11 H 0.000000 12 C 2.134693 0.000000 13 H 2.676812 1.076062 0.000000 14 C 3.074138 1.311503 2.055404 0.000000 15 H 3.998663 2.076546 2.373937 1.073441 0.000000 16 H 3.315744 2.096255 3.032920 1.071747 1.822968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639611 -0.458988 0.034128 2 1 0 3.699638 -0.382212 -0.116615 3 1 0 2.258073 -1.438470 0.243141 4 6 0 1.871994 0.601201 -0.048356 5 1 0 2.328306 1.549141 -0.274409 6 6 0 0.364893 0.663459 0.148980 7 1 0 -0.022110 1.444852 -0.494560 8 1 0 0.158887 0.952694 1.175831 9 6 0 -0.364893 -0.663459 -0.148980 10 1 0 0.022110 -1.444852 0.494560 11 1 0 -0.158887 -0.952694 -1.175831 12 6 0 -1.871994 -0.601201 0.048356 13 1 0 -2.328306 -1.549141 0.274409 14 6 0 -2.639611 0.458988 -0.034128 15 1 0 -3.699638 0.382212 0.116614 16 1 0 -2.258073 1.438470 -0.243141 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5343309 1.6431728 1.4733473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5633319504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\ttc1411hexadieneanti3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006806 0.000755 -0.001411 Ang= 0.80 deg. 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 canonical form, NReq=4722976. 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) = -231.686587085 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002412146 0.004206315 0.002157699 2 1 -0.000801801 0.000816172 -0.000255529 3 1 -0.000524861 0.000928055 -0.000158974 4 6 0.002821495 -0.008155942 -0.001034596 5 1 0.000992388 0.000467554 -0.001109153 6 6 -0.001668744 0.004182328 0.001773397 7 1 -0.000632990 -0.000284958 -0.000768854 8 1 0.000819032 -0.001719530 0.000187659 9 6 0.001668743 -0.004182331 -0.001773394 10 1 0.000632989 0.000284955 0.000768852 11 1 -0.000819030 0.001719535 -0.000187655 12 6 -0.002821496 0.008155941 0.001034594 13 1 -0.000992388 -0.000467553 0.001109153 14 6 0.002412146 -0.004206315 -0.002157703 15 1 0.000801802 -0.000816171 0.000255527 16 1 0.000524861 -0.000928056 0.000158976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008155942 RMS 0.002387861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007176568 RMS 0.001413807 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.72D-03 DEPred=-2.59D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 8.4853D-01 9.3298D-01 Trust test= 1.05D+00 RLast= 3.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00237 0.01258 0.01271 Eigenvalues --- 0.02680 0.02681 0.02682 0.02718 0.03809 Eigenvalues --- 0.03872 0.05251 0.05291 0.09461 0.09508 Eigenvalues --- 0.12918 0.12933 0.15216 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16258 0.22000 0.22007 Eigenvalues --- 0.22975 0.26136 0.28519 0.28553 0.34837 Eigenvalues --- 0.36881 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37349 0.38543 Eigenvalues --- 0.53930 0.64591 RFO step: Lambda=-1.42243751D-03 EMin= 2.06074439D-03 Quartic linear search produced a step of 0.08164. Iteration 1 RMS(Cart)= 0.08118475 RMS(Int)= 0.00306914 Iteration 2 RMS(Cart)= 0.00402678 RMS(Int)= 0.00003704 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00003690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02851 0.00003 0.00021 0.00064 0.00086 2.02937 R2 2.02531 0.00075 0.00081 0.00256 0.00337 2.02868 R3 2.47838 0.00718 -0.00217 0.00650 0.00434 2.48272 R4 2.03346 0.00052 0.00051 0.00241 0.00291 2.03638 R5 2.87473 -0.00149 -0.00357 -0.00908 -0.01265 2.86208 R6 2.04797 -0.00029 0.00123 0.00158 0.00282 2.05079 R7 2.05322 -0.00003 0.00093 0.00254 0.00347 2.05669 R8 2.91660 -0.00144 -0.00150 -0.00508 -0.00659 2.91001 R9 2.04797 -0.00029 0.00123 0.00158 0.00282 2.05079 R10 2.05322 -0.00003 0.00093 0.00254 0.00347 2.05669 R11 2.87473 -0.00149 -0.00357 -0.00908 -0.01265 2.86208 R12 2.03346 0.00052 0.00051 0.00241 0.00291 2.03638 R13 2.47838 0.00718 -0.00217 0.00650 0.00434 2.48272 R14 2.02851 0.00003 0.00021 0.00064 0.00086 2.02937 R15 2.02531 0.00075 0.00081 0.00256 0.00337 2.02868 A1 2.03119 -0.00126 -0.00188 -0.01320 -0.01511 2.01608 A2 2.10753 0.00107 0.00112 0.00802 0.00912 2.11665 A3 2.14443 0.00019 0.00076 0.00530 0.00602 2.15045 A4 2.06819 0.00082 0.00184 0.00223 0.00397 2.07217 A5 2.22029 -0.00171 0.00053 0.00191 0.00234 2.22263 A6 1.99469 0.00088 -0.00235 -0.00426 -0.00671 1.98799 A7 1.88206 0.00039 0.00194 0.00223 0.00418 1.88624 A8 1.89793 0.00034 0.00019 0.00620 0.00635 1.90428 A9 1.99130 0.00015 -0.00243 0.00892 0.00646 1.99776 A10 1.87713 -0.00066 -0.00122 -0.01628 -0.01751 1.85961 A11 1.91388 -0.00034 0.00132 -0.00372 -0.00241 1.91147 A12 1.89829 0.00007 0.00022 0.00112 0.00127 1.89956 A13 1.91388 -0.00034 0.00132 -0.00372 -0.00241 1.91147 A14 1.89829 0.00007 0.00022 0.00112 0.00127 1.89956 A15 1.99130 0.00015 -0.00243 0.00892 0.00646 1.99776 A16 1.87713 -0.00066 -0.00122 -0.01628 -0.01751 1.85961 A17 1.88206 0.00039 0.00194 0.00223 0.00418 1.88624 A18 1.89793 0.00034 0.00019 0.00620 0.00635 1.90428 A19 1.99469 0.00088 -0.00235 -0.00426 -0.00671 1.98799 A20 2.22029 -0.00171 0.00053 0.00191 0.00234 2.22263 A21 2.06819 0.00082 0.00184 0.00223 0.00397 2.07217 A22 2.10753 0.00107 0.00112 0.00802 0.00912 2.11665 A23 2.14443 0.00019 0.00076 0.00530 0.00602 2.15045 A24 2.03119 -0.00126 -0.00188 -0.01320 -0.01511 2.01608 D1 0.00416 0.00003 0.00072 -0.00566 -0.00497 -0.00081 D2 -3.13154 0.00039 -0.00054 0.02220 0.02169 -3.10985 D3 -3.12795 -0.00043 0.00244 -0.02159 -0.01917 3.13606 D4 0.01953 -0.00007 0.00118 0.00627 0.00748 0.02702 D5 -2.58574 0.00031 0.00653 0.13203 0.13857 -2.44717 D6 1.66693 0.00070 0.00683 0.14678 0.15366 1.82060 D7 -0.45521 0.00027 0.00807 0.13479 0.14286 -0.31235 D8 0.56154 0.00066 0.00527 0.15887 0.16411 0.72564 D9 -1.46898 0.00105 0.00557 0.17362 0.17920 -1.28978 D10 2.69207 0.00061 0.00680 0.16163 0.16840 2.86046 D11 1.02864 -0.00037 -0.00185 -0.00626 -0.00809 1.02056 D12 -1.01964 0.00058 -0.00125 0.01481 0.01356 -1.00608 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09331 0.00095 0.00059 0.02107 0.02165 1.11496 D16 -1.02864 0.00037 0.00185 0.00626 0.00809 -1.02056 D17 -1.09331 -0.00095 -0.00059 -0.02107 -0.02165 -1.11496 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01964 -0.00058 0.00125 -0.01481 -0.01356 1.00608 D20 -2.69207 -0.00061 -0.00680 -0.16163 -0.16840 -2.86046 D21 0.45521 -0.00027 -0.00807 -0.13479 -0.14286 0.31235 D22 -0.56154 -0.00066 -0.00527 -0.15887 -0.16411 -0.72564 D23 2.58574 -0.00031 -0.00653 -0.13203 -0.13857 2.44717 D24 1.46898 -0.00105 -0.00557 -0.17362 -0.17920 1.28978 D25 -1.66693 -0.00070 -0.00683 -0.14678 -0.15366 -1.82060 D26 3.13154 -0.00039 0.00054 -0.02220 -0.02169 3.10985 D27 -0.01954 0.00007 -0.00118 -0.00627 -0.00748 -0.02702 D28 -0.00416 -0.00003 -0.00072 0.00566 0.00497 0.00081 D29 3.12795 0.00043 -0.00244 0.02159 0.01917 -3.13606 Item Value Threshold Converged? Maximum Force 0.007177 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.208879 0.001800 NO RMS Displacement 0.081083 0.001200 NO Predicted change in Energy=-9.606917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.355539 2.710381 -0.014744 2 1 0 -3.792452 3.494861 0.455123 3 1 0 -5.385474 2.936996 -0.215621 4 6 0 -3.799240 1.559784 -0.319251 5 1 0 -2.756968 1.411452 -0.089257 6 6 0 -4.448433 0.380450 -1.013202 7 1 0 -4.094553 -0.527629 -0.535826 8 1 0 -4.105812 0.341749 -2.045492 9 6 0 -5.988147 0.401807 -1.000840 10 1 0 -6.342026 1.309885 -1.478216 11 1 0 -6.330767 0.440507 0.031449 12 6 0 -6.637340 -0.777528 -1.694791 13 1 0 -7.679612 -0.629196 -1.924785 14 6 0 -6.081041 -1.928125 -1.999298 15 1 0 -6.644128 -2.712604 -2.469165 16 1 0 -5.051106 -2.154739 -1.798421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073895 0.000000 3 H 1.073532 1.816268 0.000000 4 C 1.313798 2.084279 2.103233 0.000000 5 H 2.061116 2.389386 3.041759 1.077604 0.000000 6 C 2.536558 3.505117 2.837272 1.514546 2.185794 7 H 3.290037 4.153753 3.711149 2.119294 2.397622 8 H 3.129970 4.036506 3.423633 2.134831 2.605859 9 C 2.994547 4.062990 2.721574 2.568422 3.505836 10 H 2.837123 3.874564 2.270821 2.805604 3.846059 11 H 3.009317 3.993948 2.680873 2.790054 3.705313 12 C 4.493849 5.564964 4.189606 3.925551 4.735679 13 H 5.084338 6.146691 4.571874 4.735679 5.636119 14 C 5.332124 6.377349 5.228261 4.493849 5.084338 15 H 6.377349 7.430756 6.211332 5.564964 6.146691 16 H 5.228261 6.211332 5.342549 4.189606 4.571874 6 7 8 9 10 6 C 0.000000 7 H 1.085230 0.000000 8 H 1.088351 1.742135 0.000000 9 C 1.539912 2.160043 2.153622 0.000000 10 H 2.160043 3.052161 2.501947 1.085230 0.000000 11 H 2.153622 2.501947 3.045301 1.088351 1.742135 12 C 2.568422 2.805604 2.790054 1.514546 2.119294 13 H 3.505836 3.846059 3.705313 2.185794 2.397622 14 C 2.994547 2.837123 3.009317 2.536558 3.290037 15 H 4.062990 3.874564 3.993948 3.505117 4.153753 16 H 2.721574 2.270821 2.680873 2.837272 3.711149 11 12 13 14 15 11 H 0.000000 12 C 2.134831 0.000000 13 H 2.605859 1.077604 0.000000 14 C 3.129970 1.313798 2.061116 0.000000 15 H 4.036506 2.084279 2.389386 1.073895 0.000000 16 H 3.423633 2.103233 3.041759 1.073532 1.816268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.625374 -0.463443 0.022712 2 1 0 3.693889 -0.394539 -0.059622 3 1 0 2.235132 -1.454041 0.160175 4 6 0 1.866153 0.607034 -0.038349 5 1 0 2.335310 1.567743 -0.173111 6 6 0 0.359305 0.673777 0.098775 7 1 0 -0.013023 1.392635 -0.623956 8 1 0 0.108103 1.065038 1.082808 9 6 0 -0.359305 -0.673777 -0.098775 10 1 0 0.013023 -1.392635 0.623956 11 1 0 -0.108103 -1.065038 -1.082808 12 6 0 -1.866153 -0.607034 0.038349 13 1 0 -2.335310 -1.567743 0.173111 14 6 0 -2.625374 0.463443 -0.022712 15 1 0 -3.693889 0.394539 0.059623 16 1 0 -2.235132 1.454041 -0.160175 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4457953 1.6610675 1.4806864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8980339789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\ttc1411hexadieneanti3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009935 0.000820 0.000037 Ang= 1.14 deg. 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 canonical form, NReq=4722976. 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) = -231.687807320 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002650846 0.003738577 0.001436971 2 1 0.000183752 -0.000672556 0.000314160 3 1 0.000422586 -0.000831980 -0.000032667 4 6 0.004165027 -0.002816817 -0.002628775 5 1 -0.000382489 0.000817307 -0.000132113 6 6 -0.002352468 -0.000506242 0.000411228 7 1 -0.000764400 0.000170771 0.000461047 8 1 0.000469940 0.000411152 0.001060986 9 6 0.002352466 0.000506238 -0.000411218 10 1 0.000764399 -0.000170771 -0.000461048 11 1 -0.000469939 -0.000411150 -0.001060986 12 6 -0.004165027 0.002816816 0.002628773 13 1 0.000382492 -0.000817305 0.000132107 14 6 0.002650848 -0.003738575 -0.001436978 15 1 -0.000183755 0.000672552 -0.000314150 16 1 -0.000422585 0.000831982 0.000032663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165027 RMS 0.001656435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220527 RMS 0.000812196 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 Update second derivatives using D2CorX and points 3 4 DE= -1.22D-03 DEPred=-9.61D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6613D+00 Trust test= 1.27D+00 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00237 0.00237 0.01265 0.01587 Eigenvalues --- 0.02681 0.02681 0.02696 0.02922 0.03731 Eigenvalues --- 0.03863 0.05231 0.06022 0.09540 0.09722 Eigenvalues --- 0.12980 0.12988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16041 0.16211 0.17697 0.21975 0.22001 Eigenvalues --- 0.22714 0.26402 0.28519 0.28674 0.34894 Eigenvalues --- 0.37203 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37631 0.39854 Eigenvalues --- 0.53930 0.59654 RFO step: Lambda=-1.05341845D-03 EMin= 6.49646860D-04 Quartic linear search produced a step of 0.85174. Iteration 1 RMS(Cart)= 0.10445383 RMS(Int)= 0.03116505 Iteration 2 RMS(Cart)= 0.03917384 RMS(Int)= 0.00072308 Iteration 3 RMS(Cart)= 0.00116427 RMS(Int)= 0.00007034 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02937 -0.00026 0.00073 -0.00039 0.00034 2.02971 R2 2.02868 -0.00057 0.00287 -0.00135 0.00152 2.03021 R3 2.48272 0.00322 0.00369 0.00190 0.00559 2.48831 R4 2.03638 -0.00051 0.00248 -0.00079 0.00169 2.03806 R5 2.86208 0.00045 -0.01077 -0.00253 -0.01330 2.84877 R6 2.05079 -0.00019 0.00240 0.00177 0.00417 2.05496 R7 2.05669 -0.00087 0.00295 -0.00062 0.00234 2.05902 R8 2.91001 -0.00092 -0.00561 -0.00507 -0.01068 2.89933 R9 2.05079 -0.00019 0.00240 0.00177 0.00417 2.05496 R10 2.05669 -0.00087 0.00295 -0.00062 0.00234 2.05902 R11 2.86208 0.00045 -0.01077 -0.00253 -0.01330 2.84877 R12 2.03638 -0.00051 0.00248 -0.00079 0.00169 2.03806 R13 2.48272 0.00322 0.00369 0.00190 0.00559 2.48831 R14 2.02937 -0.00026 0.00073 -0.00039 0.00034 2.02971 R15 2.02868 -0.00057 0.00287 -0.00135 0.00152 2.03021 A1 2.01608 0.00085 -0.01287 0.00159 -0.01134 2.00474 A2 2.11665 -0.00024 0.00776 -0.00041 0.00730 2.12394 A3 2.15045 -0.00061 0.00513 -0.00107 0.00400 2.15445 A4 2.07217 -0.00002 0.00338 -0.00179 0.00139 2.07356 A5 2.22263 -0.00131 0.00199 0.00097 0.00276 2.22539 A6 1.98799 0.00135 -0.00571 0.00216 -0.00375 1.98423 A7 1.88624 -0.00007 0.00356 0.00016 0.00369 1.88993 A8 1.90428 -0.00088 0.00541 -0.01053 -0.00520 1.89909 A9 1.99776 0.00098 0.00550 0.00995 0.01536 2.01312 A10 1.85961 0.00033 -0.01492 -0.00009 -0.01503 1.84459 A11 1.91147 -0.00051 -0.00206 -0.00152 -0.00367 1.90780 A12 1.89956 0.00012 0.00109 0.00134 0.00235 1.90191 A13 1.91147 -0.00051 -0.00206 -0.00152 -0.00367 1.90780 A14 1.89956 0.00012 0.00109 0.00134 0.00235 1.90191 A15 1.99776 0.00098 0.00550 0.00995 0.01536 2.01312 A16 1.85961 0.00033 -0.01492 -0.00009 -0.01503 1.84459 A17 1.88624 -0.00007 0.00356 0.00016 0.00369 1.88993 A18 1.90428 -0.00088 0.00541 -0.01053 -0.00520 1.89909 A19 1.98799 0.00135 -0.00571 0.00216 -0.00375 1.98423 A20 2.22263 -0.00131 0.00199 0.00097 0.00276 2.22539 A21 2.07217 -0.00002 0.00338 -0.00179 0.00139 2.07356 A22 2.11665 -0.00024 0.00776 -0.00041 0.00730 2.12394 A23 2.15045 -0.00061 0.00513 -0.00107 0.00400 2.15445 A24 2.01608 0.00085 -0.01287 0.00159 -0.01134 2.00474 D1 -0.00081 -0.00014 -0.00423 0.00714 0.00290 0.00210 D2 -3.10985 -0.00069 0.01847 -0.04698 -0.02850 -3.13835 D3 3.13606 0.00041 -0.01633 0.03594 0.01960 -3.12752 D4 0.02702 -0.00014 0.00637 -0.01818 -0.01180 0.01522 D5 -2.44717 0.00079 0.11803 0.15961 0.27761 -2.16956 D6 1.82060 0.00091 0.13088 0.16518 0.29608 2.11667 D7 -0.31235 0.00074 0.12168 0.16448 0.28620 -0.02615 D8 0.72564 0.00028 0.13978 0.10776 0.24749 0.97313 D9 -1.28978 0.00040 0.15263 0.11332 0.26595 -1.02382 D10 2.86046 0.00023 0.14343 0.11262 0.25607 3.11654 D11 1.02056 -0.00020 -0.00689 -0.00598 -0.01284 1.00772 D12 -1.00608 -0.00038 0.01155 -0.00578 0.00580 -1.00028 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11496 -0.00018 0.01844 0.00020 0.01864 1.13360 D16 -1.02056 0.00020 0.00689 0.00598 0.01284 -1.00772 D17 -1.11496 0.00018 -0.01844 -0.00020 -0.01864 -1.13360 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.00608 0.00038 -0.01155 0.00578 -0.00580 1.00028 D20 -2.86046 -0.00023 -0.14343 -0.11262 -0.25607 -3.11654 D21 0.31235 -0.00074 -0.12168 -0.16448 -0.28620 0.02615 D22 -0.72564 -0.00028 -0.13978 -0.10776 -0.24749 -0.97313 D23 2.44717 -0.00079 -0.11803 -0.15961 -0.27761 2.16956 D24 1.28978 -0.00040 -0.15263 -0.11332 -0.26595 1.02382 D25 -1.82060 -0.00091 -0.13088 -0.16518 -0.29608 -2.11667 D26 3.10985 0.00069 -0.01847 0.04698 0.02850 3.13835 D27 -0.02702 0.00014 -0.00637 0.01818 0.01180 -0.01522 D28 0.00081 0.00014 0.00423 -0.00714 -0.00290 -0.00210 D29 -3.13606 -0.00041 0.01633 -0.03594 -0.01960 3.12752 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.387251 0.001800 NO RMS Displacement 0.141656 0.001200 NO Predicted change in Energy=-1.548296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.366047 2.686361 0.035197 2 1 0 -3.797626 3.501879 0.441969 3 1 0 -5.426334 2.853361 -0.010696 4 6 0 -3.789522 1.570207 -0.359355 5 1 0 -2.718941 1.477640 -0.267462 6 6 0 -4.454340 0.352440 -0.948960 7 1 0 -4.182842 -0.510386 -0.345353 8 1 0 -4.033065 0.165591 -1.936289 9 6 0 -5.982240 0.429816 -1.065081 10 1 0 -6.253737 1.292643 -1.668689 11 1 0 -6.403515 0.616665 -0.077753 12 6 0 -6.647058 -0.787951 -1.654687 13 1 0 -7.717639 -0.695384 -1.746580 14 6 0 -6.070533 -1.904104 -2.049239 15 1 0 -6.638953 -2.719622 -2.456011 16 1 0 -5.010245 -2.071105 -2.003346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074074 0.000000 3 H 1.074339 1.810572 0.000000 4 C 1.316758 2.091301 2.108839 0.000000 5 H 2.065325 2.400915 3.047707 1.078497 0.000000 6 C 2.534472 3.504985 2.842485 1.507506 2.177642 7 H 3.224527 4.106889 3.601814 2.117491 2.470086 8 H 3.217439 4.103944 3.587926 2.125790 2.496673 9 C 2.985747 4.059717 2.700801 2.570322 3.518984 10 H 2.899837 3.920215 2.422680 2.804240 3.806895 11 H 2.906488 3.922400 2.441759 2.796695 3.788582 12 C 4.486598 5.560384 4.177562 3.924833 4.742088 13 H 5.083709 6.145995 4.566942 4.742088 5.647725 14 C 5.321890 6.371567 5.215757 4.486598 5.083709 15 H 6.371567 7.428223 6.205494 5.560384 6.145995 16 H 5.215757 6.205494 5.328616 4.177562 4.566942 6 7 8 9 10 6 C 0.000000 7 H 1.087438 0.000000 8 H 1.089588 1.735067 0.000000 9 C 1.534259 2.154025 2.151302 0.000000 10 H 2.154025 3.048072 2.504644 1.087438 0.000000 11 H 2.151302 2.504644 3.045760 1.089588 1.735067 12 C 2.570322 2.804240 2.796695 1.507506 2.117491 13 H 3.518984 3.806895 3.788582 2.177642 2.470086 14 C 2.985747 2.899837 2.906488 2.534472 3.224527 15 H 4.059717 3.920215 3.922400 3.504985 4.106889 16 H 2.700801 2.422680 2.441759 2.842485 3.601814 11 12 13 14 15 11 H 0.000000 12 C 2.125790 0.000000 13 H 2.496674 1.078497 0.000000 14 C 3.217439 1.316758 2.065325 0.000000 15 H 4.103944 2.091301 2.400915 1.074074 0.000000 16 H 3.587926 2.108839 3.047707 1.074339 1.810572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.619671 -0.466843 0.003485 2 1 0 3.691952 -0.405102 -0.002444 3 1 0 2.224742 -1.465960 0.004303 4 6 0 1.864582 0.611883 -0.003110 5 1 0 2.340772 1.579464 -0.016746 6 6 0 0.358570 0.678127 0.007625 7 1 0 0.036741 1.264703 -0.849625 8 1 0 0.037820 1.238578 0.885245 9 6 0 -0.358570 -0.678127 -0.007625 10 1 0 -0.036741 -1.264703 0.849625 11 1 0 -0.037820 -1.238578 -0.885245 12 6 0 -1.864582 -0.611883 0.003110 13 1 0 -2.340772 -1.579464 0.016746 14 6 0 -2.619671 0.466843 -0.003485 15 1 0 -3.691952 0.405102 0.002444 16 1 0 -2.224742 1.465960 -0.004303 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4125446 1.6691193 1.4820917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0696004946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\ttc1411hexadieneanti3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016887 0.001218 0.000167 Ang= 1.94 deg. 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 canonical form, NReq=4722892. 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) = -231.688813626 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002169423 0.001389772 0.001486365 2 1 0.001372273 -0.001286380 -0.000330359 3 1 0.000813699 -0.001656301 -0.001371561 4 6 0.002566730 0.002609473 0.000558362 5 1 -0.001035651 0.001015045 -0.000191532 6 6 -0.000513521 -0.006107869 -0.003443308 7 1 -0.000847233 0.000440098 0.000888431 8 1 -0.000226867 0.001917422 0.001150627 9 6 0.000513523 0.006107868 0.003443310 10 1 0.000847234 -0.000440095 -0.000888430 11 1 0.000226866 -0.001917427 -0.001150631 12 6 -0.002566732 -0.002609472 -0.000558356 13 1 0.001035652 -0.001015042 0.000191524 14 6 0.002169424 -0.001389771 -0.001486362 15 1 -0.001372275 0.001286377 0.000330368 16 1 -0.000813700 0.001656304 0.001371553 ------------------------------------------------------------------- Cartesian Forces: Max 0.006107869 RMS 0.001934430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002581419 RMS 0.001026059 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.01D-03 DEPred=-1.55D-03 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 9.46D-01 DXNew= 2.4000D+00 2.8369D+00 Trust test= 6.50D-01 RLast= 9.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00237 0.00237 0.01267 0.01579 Eigenvalues --- 0.02681 0.02682 0.02686 0.03050 0.03612 Eigenvalues --- 0.03789 0.05197 0.06020 0.09706 0.09851 Eigenvalues --- 0.12950 0.13089 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16161 0.17452 0.21754 0.21961 Eigenvalues --- 0.22000 0.27227 0.28495 0.28519 0.34903 Eigenvalues --- 0.37087 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37463 0.39603 Eigenvalues --- 0.53930 0.59468 RFO step: Lambda=-3.74869013D-04 EMin= 1.85630251D-03 Quartic linear search produced a step of -0.06846. Iteration 1 RMS(Cart)= 0.01094684 RMS(Int)= 0.00008384 Iteration 2 RMS(Cart)= 0.00008527 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02971 -0.00038 -0.00002 -0.00085 -0.00087 2.02883 R2 2.03021 -0.00100 -0.00010 -0.00226 -0.00237 2.02784 R3 2.48831 -0.00139 -0.00038 -0.00084 -0.00122 2.48709 R4 2.03806 -0.00113 -0.00012 -0.00246 -0.00258 2.03549 R5 2.84877 0.00242 0.00091 0.00664 0.00755 2.85632 R6 2.05496 -0.00007 -0.00029 0.00006 -0.00023 2.05473 R7 2.05902 -0.00146 -0.00016 -0.00323 -0.00339 2.05563 R8 2.89933 -0.00005 0.00073 -0.00092 -0.00019 2.89914 R9 2.05496 -0.00007 -0.00029 0.00006 -0.00023 2.05473 R10 2.05902 -0.00146 -0.00016 -0.00323 -0.00339 2.05563 R11 2.84877 0.00242 0.00091 0.00664 0.00755 2.85632 R12 2.03806 -0.00113 -0.00012 -0.00246 -0.00258 2.03549 R13 2.48831 -0.00139 -0.00038 -0.00084 -0.00122 2.48709 R14 2.02971 -0.00038 -0.00002 -0.00085 -0.00087 2.02883 R15 2.03021 -0.00100 -0.00010 -0.00226 -0.00237 2.02784 A1 2.00474 0.00258 0.00078 0.01217 0.01289 2.01763 A2 2.12394 -0.00122 -0.00050 -0.00570 -0.00626 2.11768 A3 2.15445 -0.00136 -0.00027 -0.00628 -0.00661 2.14784 A4 2.07356 0.00001 -0.00010 -0.00172 -0.00182 2.07173 A5 2.22539 -0.00167 -0.00019 -0.00534 -0.00553 2.21986 A6 1.98423 0.00166 0.00026 0.00706 0.00731 1.99155 A7 1.88993 0.00070 -0.00025 0.00123 0.00097 1.89090 A8 1.89909 -0.00049 0.00036 -0.00703 -0.00667 1.89242 A9 2.01312 -0.00148 -0.00105 -0.00520 -0.00626 2.00685 A10 1.84459 0.00058 0.00103 0.00945 0.01048 1.85506 A11 1.90780 -0.00012 0.00025 -0.00250 -0.00226 1.90554 A12 1.90191 0.00097 -0.00016 0.00534 0.00515 1.90707 A13 1.90780 -0.00012 0.00025 -0.00250 -0.00226 1.90554 A14 1.90191 0.00097 -0.00016 0.00534 0.00515 1.90707 A15 2.01312 -0.00148 -0.00105 -0.00520 -0.00626 2.00685 A16 1.84459 0.00058 0.00103 0.00945 0.01048 1.85506 A17 1.88993 0.00070 -0.00025 0.00123 0.00097 1.89090 A18 1.89909 -0.00049 0.00036 -0.00703 -0.00667 1.89242 A19 1.98423 0.00166 0.00026 0.00706 0.00731 1.99155 A20 2.22539 -0.00167 -0.00019 -0.00534 -0.00553 2.21986 A21 2.07356 0.00001 -0.00010 -0.00172 -0.00182 2.07173 A22 2.12394 -0.00122 -0.00050 -0.00570 -0.00626 2.11768 A23 2.15445 -0.00136 -0.00027 -0.00628 -0.00661 2.14784 A24 2.00474 0.00258 0.00078 0.01217 0.01289 2.01763 D1 0.00210 -0.00005 -0.00020 -0.00439 -0.00458 -0.00249 D2 -3.13835 -0.00004 0.00195 0.00329 0.00523 -3.13312 D3 -3.12752 -0.00060 -0.00134 -0.02524 -0.02657 3.12909 D4 0.01522 -0.00059 0.00081 -0.01756 -0.01676 -0.00154 D5 -2.16956 0.00052 -0.01901 0.03956 0.02054 -2.14901 D6 2.11667 -0.00028 -0.02027 0.03143 0.01117 2.12785 D7 -0.02615 -0.00012 -0.01959 0.03361 0.01399 -0.01216 D8 0.97313 0.00053 -0.01694 0.04692 0.02998 1.00311 D9 -1.02382 -0.00027 -0.01821 0.03879 0.02061 -1.00322 D10 3.11654 -0.00011 -0.01753 0.04097 0.02343 3.13996 D11 1.00772 0.00022 0.00088 0.00404 0.00491 1.01263 D12 -1.00028 -0.00094 -0.00040 -0.00877 -0.00919 -1.00947 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.13360 -0.00116 -0.00128 -0.01282 -0.01410 1.11950 D16 -1.00772 -0.00022 -0.00088 -0.00404 -0.00491 -1.01263 D17 -1.13360 0.00116 0.00128 0.01282 0.01410 -1.11950 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.00028 0.00094 0.00040 0.00877 0.00919 1.00947 D20 -3.11654 0.00011 0.01753 -0.04097 -0.02343 -3.13996 D21 0.02615 0.00012 0.01959 -0.03361 -0.01399 0.01216 D22 -0.97313 -0.00053 0.01694 -0.04692 -0.02998 -1.00311 D23 2.16956 -0.00052 0.01901 -0.03956 -0.02054 2.14901 D24 1.02382 0.00027 0.01821 -0.03879 -0.02061 1.00322 D25 -2.11667 0.00028 0.02027 -0.03143 -0.01117 -2.12785 D26 3.13835 0.00004 -0.00195 -0.00329 -0.00523 3.13312 D27 -0.01522 0.00059 -0.00081 0.01756 0.01676 0.00154 D28 -0.00210 0.00005 0.00020 0.00439 0.00458 0.00249 D29 3.12752 0.00060 0.00134 0.02524 0.02657 -3.12909 Item Value Threshold Converged? Maximum Force 0.002581 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.032939 0.001800 NO RMS Displacement 0.010940 0.001200 NO Predicted change in Energy=-1.925737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.369462 2.677901 0.040442 2 1 0 -3.799158 3.495033 0.440057 3 1 0 -5.429354 2.835930 -0.015847 4 6 0 -3.786883 1.567421 -0.359038 5 1 0 -2.715487 1.488376 -0.281092 6 6 0 -4.454818 0.346065 -0.947924 7 1 0 -4.194025 -0.514631 -0.336818 8 1 0 -4.028895 0.161967 -1.931789 9 6 0 -5.981761 0.436191 -1.066118 10 1 0 -6.242554 1.296887 -1.677224 11 1 0 -6.407685 0.620290 -0.082253 12 6 0 -6.649696 -0.785165 -1.655004 13 1 0 -7.721093 -0.706120 -1.732950 14 6 0 -6.067118 -1.895645 -2.054484 15 1 0 -6.637422 -2.712776 -2.454099 16 1 0 -5.007226 -2.053674 -1.998195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073612 0.000000 3 H 1.073085 1.816536 0.000000 4 C 1.316111 2.086717 2.103475 0.000000 5 H 2.062520 2.391875 3.041600 1.077132 0.000000 6 C 2.534090 3.503195 2.831592 1.511501 2.185135 7 H 3.219528 4.103274 3.585431 2.121603 2.490225 8 H 3.214904 4.097287 3.575221 2.123068 2.491828 9 C 2.974769 4.048312 2.677120 2.568489 3.520215 10 H 2.892413 3.909592 2.406268 2.800201 3.798165 11 H 2.898823 3.916806 2.422933 2.800405 3.798083 12 C 4.479602 5.552922 4.157933 3.925543 4.747066 13 H 5.082317 6.144365 4.554847 4.747066 5.655069 14 C 5.309244 6.358127 5.191396 4.479602 5.082317 15 H 6.358127 7.414093 6.180020 5.552922 6.144365 16 H 5.191396 6.180020 5.293026 4.157933 4.554847 6 7 8 9 10 6 C 0.000000 7 H 1.087318 0.000000 8 H 1.087793 1.740398 0.000000 9 C 1.534160 2.152195 2.153665 0.000000 10 H 2.152195 3.045449 2.500627 1.087318 0.000000 11 H 2.153665 2.500627 3.047866 1.087793 1.740398 12 C 2.568489 2.800201 2.800405 1.511501 2.121603 13 H 3.520215 3.798165 3.798084 2.185135 2.490225 14 C 2.974769 2.892413 2.898823 2.534090 3.219528 15 H 4.048312 3.909592 3.916806 3.503195 4.103274 16 H 2.677120 2.406268 2.422933 2.831592 3.585431 11 12 13 14 15 11 H 0.000000 12 C 2.123068 0.000000 13 H 2.491828 1.077132 0.000000 14 C 3.214904 1.316111 2.062520 0.000000 15 H 4.097287 2.086717 2.391875 1.073612 0.000000 16 H 3.575221 2.103475 3.041600 1.073085 1.816536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612704 -0.469888 -0.000320 2 1 0 3.684527 -0.407984 0.002450 3 1 0 2.205557 -1.462697 0.008299 4 6 0 1.864612 0.612932 -0.003023 5 1 0 2.347884 1.575560 -0.000065 6 6 0 0.354621 0.680181 0.003172 7 1 0 0.034143 1.254151 -0.862919 8 1 0 0.039174 1.245359 0.877450 9 6 0 -0.354621 -0.680181 -0.003172 10 1 0 -0.034143 -1.254151 0.862919 11 1 0 -0.039174 -1.245359 -0.877450 12 6 0 -1.864612 -0.612932 0.003023 13 1 0 -2.347884 -1.575560 0.000064 14 6 0 -2.612704 0.469888 0.000320 15 1 0 -3.684527 0.407984 -0.002450 16 1 0 -2.205557 1.462697 -0.008298 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3806060 1.6754213 1.4866572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2066271312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\ttc1411hexadieneanti3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000956 -0.000034 0.000439 Ang= 0.12 deg. 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 canonical form, NReq=4722892. 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) = -231.689029178 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000977207 0.001373102 -0.000182656 2 1 0.000423713 -0.000499753 0.000105383 3 1 0.000192827 -0.000732190 0.000201456 4 6 0.001036268 0.001019339 -0.000496154 5 1 -0.000266832 -0.000185912 0.000425502 6 6 0.000230872 -0.002740527 -0.000664448 7 1 -0.000171044 0.000389777 0.000260903 8 1 -0.000354882 0.000666220 0.000352256 9 6 -0.000230872 0.002740526 0.000664451 10 1 0.000171044 -0.000389778 -0.000260903 11 1 0.000354882 -0.000666221 -0.000352256 12 6 -0.001036267 -0.001019337 0.000496152 13 1 0.000266832 0.000185912 -0.000425503 14 6 0.000977208 -0.001373100 0.000182652 15 1 -0.000423713 0.000499751 -0.000105379 16 1 -0.000192827 0.000732190 -0.000201456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740527 RMS 0.000804214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988998 RMS 0.000343806 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 Update second derivatives using D2CorX and points 5 6 DE= -2.16D-04 DEPred=-1.93D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 4.0363D+00 2.8784D-01 Trust test= 1.12D+00 RLast= 9.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00237 0.00237 0.01262 0.01612 Eigenvalues --- 0.02681 0.02682 0.02706 0.03578 0.03670 Eigenvalues --- 0.04241 0.05209 0.05233 0.09638 0.09768 Eigenvalues --- 0.13040 0.13124 0.14316 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16395 0.21781 0.21976 Eigenvalues --- 0.22000 0.24621 0.28284 0.28519 0.34745 Eigenvalues --- 0.36643 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37453 0.39532 Eigenvalues --- 0.53930 0.60117 RFO step: Lambda=-8.43236257D-05 EMin= 1.87528793D-03 Quartic linear search produced a step of 0.13844. Iteration 1 RMS(Cart)= 0.00404072 RMS(Int)= 0.00002492 Iteration 2 RMS(Cart)= 0.00003184 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02883 -0.00012 -0.00012 -0.00035 -0.00047 2.02837 R2 2.02784 -0.00031 -0.00033 -0.00085 -0.00118 2.02666 R3 2.48709 0.00032 -0.00017 0.00197 0.00180 2.48889 R4 2.03549 -0.00022 -0.00036 -0.00058 -0.00094 2.03454 R5 2.85632 0.00099 0.00104 0.00460 0.00565 2.86197 R6 2.05473 -0.00020 -0.00003 -0.00099 -0.00102 2.05372 R7 2.05563 -0.00057 -0.00047 -0.00183 -0.00230 2.05333 R8 2.89914 0.00016 -0.00003 0.00097 0.00094 2.90008 R9 2.05473 -0.00020 -0.00003 -0.00099 -0.00102 2.05372 R10 2.05563 -0.00057 -0.00047 -0.00183 -0.00230 2.05333 R11 2.85632 0.00099 0.00104 0.00460 0.00565 2.86197 R12 2.03549 -0.00022 -0.00036 -0.00058 -0.00094 2.03454 R13 2.48709 0.00032 -0.00017 0.00197 0.00180 2.48889 R14 2.02883 -0.00012 -0.00012 -0.00035 -0.00047 2.02837 R15 2.02784 -0.00031 -0.00033 -0.00085 -0.00118 2.02666 A1 2.01763 0.00079 0.00178 0.00492 0.00667 2.02429 A2 2.11768 -0.00044 -0.00087 -0.00268 -0.00357 2.11411 A3 2.14784 -0.00035 -0.00092 -0.00211 -0.00306 2.14478 A4 2.07173 0.00018 -0.00025 0.00083 0.00056 2.07230 A5 2.21986 -0.00033 -0.00077 -0.00169 -0.00248 2.21738 A6 1.99155 0.00015 0.00101 0.00097 0.00196 1.99351 A7 1.89090 0.00006 0.00013 -0.00064 -0.00051 1.89040 A8 1.89242 0.00000 -0.00092 -0.00064 -0.00157 1.89086 A9 2.00685 -0.00047 -0.00087 -0.00311 -0.00398 2.00287 A10 1.85506 0.00025 0.00145 0.00485 0.00630 1.86136 A11 1.90554 0.00016 -0.00031 0.00064 0.00032 1.90586 A12 1.90707 0.00004 0.00071 -0.00046 0.00024 1.90731 A13 1.90554 0.00016 -0.00031 0.00064 0.00032 1.90586 A14 1.90707 0.00004 0.00071 -0.00046 0.00024 1.90731 A15 2.00685 -0.00047 -0.00087 -0.00311 -0.00398 2.00287 A16 1.85506 0.00025 0.00145 0.00485 0.00630 1.86136 A17 1.89090 0.00006 0.00013 -0.00064 -0.00051 1.89040 A18 1.89242 0.00000 -0.00092 -0.00064 -0.00157 1.89086 A19 1.99155 0.00015 0.00101 0.00097 0.00196 1.99351 A20 2.21986 -0.00033 -0.00077 -0.00169 -0.00248 2.21738 A21 2.07173 0.00018 -0.00025 0.00083 0.00056 2.07230 A22 2.11768 -0.00044 -0.00087 -0.00268 -0.00357 2.11411 A23 2.14784 -0.00035 -0.00092 -0.00211 -0.00306 2.14478 A24 2.01763 0.00079 0.00178 0.00492 0.00667 2.02429 D1 -0.00249 -0.00006 -0.00063 0.00187 0.00123 -0.00125 D2 -3.13312 -0.00037 0.00072 -0.01178 -0.01106 3.13901 D3 3.12909 0.00053 -0.00368 0.01826 0.01458 -3.13951 D4 -0.00154 0.00022 -0.00232 0.00461 0.00229 0.00075 D5 -2.14901 0.00029 0.00284 0.00414 0.00698 -2.14204 D6 2.12785 -0.00003 0.00155 -0.00090 0.00066 2.12850 D7 -0.01216 0.00023 0.00194 0.00235 0.00428 -0.00788 D8 1.00311 -0.00001 0.00415 -0.00898 -0.00483 0.99828 D9 -1.00322 -0.00033 0.00285 -0.01401 -0.01115 -1.01437 D10 3.13996 -0.00007 0.00324 -0.01077 -0.00753 3.13243 D11 1.01263 0.00012 0.00068 0.00252 0.00320 1.01582 D12 -1.00947 -0.00029 -0.00127 -0.00338 -0.00466 -1.01413 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11950 -0.00041 -0.00195 -0.00590 -0.00786 1.11164 D16 -1.01263 -0.00012 -0.00068 -0.00252 -0.00320 -1.01582 D17 -1.11950 0.00041 0.00195 0.00590 0.00786 -1.11164 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.00947 0.00029 0.00127 0.00338 0.00466 1.01413 D20 -3.13996 0.00007 -0.00324 0.01077 0.00753 -3.13243 D21 0.01216 -0.00023 -0.00194 -0.00235 -0.00428 0.00788 D22 -1.00311 0.00001 -0.00415 0.00898 0.00483 -0.99828 D23 2.14901 -0.00029 -0.00284 -0.00414 -0.00698 2.14204 D24 1.00322 0.00033 -0.00285 0.01401 0.01115 1.01437 D25 -2.12785 0.00003 -0.00155 0.00090 -0.00066 -2.12850 D26 3.13312 0.00037 -0.00072 0.01178 0.01106 -3.13901 D27 0.00154 -0.00022 0.00232 -0.00461 -0.00229 -0.00075 D28 0.00249 0.00006 0.00063 -0.00187 -0.00123 0.00125 D29 -3.12909 -0.00053 0.00368 -0.01826 -0.01458 3.13951 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.014077 0.001800 NO RMS Displacement 0.004056 0.001200 NO Predicted change in Energy=-4.547468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.370610 2.678346 0.036492 2 1 0 -3.799994 3.492073 0.441904 3 1 0 -5.431211 2.828481 -0.016059 4 6 0 -3.784732 1.568672 -0.363546 5 1 0 -2.714444 1.488766 -0.278457 6 6 0 -4.454623 0.343253 -0.949444 7 1 0 -4.195698 -0.514422 -0.334268 8 1 0 -4.031445 0.159799 -1.933268 9 6 0 -5.981956 0.439003 -1.064598 10 1 0 -6.240882 1.296678 -1.679774 11 1 0 -6.405134 0.622457 -0.080774 12 6 0 -6.651847 -0.786415 -1.650496 13 1 0 -7.722136 -0.706509 -1.735585 14 6 0 -6.065970 -1.896090 -2.050534 15 1 0 -6.636585 -2.709817 -2.455946 16 1 0 -5.005369 -2.046224 -1.997983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073365 0.000000 3 H 1.072463 1.819602 0.000000 4 C 1.317065 2.085295 2.102084 0.000000 5 H 2.063294 2.389682 3.040479 1.076635 0.000000 6 C 2.536097 3.504205 2.828655 1.514490 2.188755 7 H 3.218979 4.100125 3.578093 2.123447 2.491984 8 H 3.215286 4.098666 3.571680 2.123632 2.497808 9 C 2.970437 4.043729 2.666901 2.568155 3.520889 10 H 2.890068 3.908863 2.402069 2.799841 3.799520 11 H 2.894775 3.910837 2.412313 2.800320 3.796151 12 C 4.478230 5.551276 4.150760 3.927216 4.749957 13 H 5.082345 6.144326 4.549864 4.749957 5.658572 14 C 5.306165 6.354462 5.183008 4.478230 5.082345 15 H 6.354462 7.409941 6.170796 5.551276 6.144326 16 H 5.183008 6.170796 5.279405 4.150760 4.549864 6 7 8 9 10 6 C 0.000000 7 H 1.086780 0.000000 8 H 1.086574 1.743087 0.000000 9 C 1.534658 2.152468 2.153378 0.000000 10 H 2.152468 3.045201 2.497672 1.086780 0.000000 11 H 2.153378 2.497672 3.046340 1.086574 1.743087 12 C 2.568155 2.799841 2.800320 1.514490 2.123447 13 H 3.520889 3.799520 3.796151 2.188755 2.491984 14 C 2.970437 2.890068 2.894775 2.536097 3.218979 15 H 4.043729 3.908863 3.910837 3.504205 4.100125 16 H 2.666901 2.402069 2.412313 2.828655 3.578093 11 12 13 14 15 11 H 0.000000 12 C 2.123632 0.000000 13 H 2.497808 1.076635 0.000000 14 C 3.215286 1.317065 2.063294 0.000000 15 H 4.098666 2.085295 2.389682 1.073365 0.000000 16 H 3.571680 2.102084 3.040479 1.072463 1.819602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610850 -0.471495 0.001016 2 1 0 3.682363 -0.408652 -0.003953 3 1 0 2.198249 -1.461407 0.004197 4 6 0 1.865109 0.614106 -0.000519 5 1 0 2.350190 1.575257 -0.005709 6 6 0 0.352133 0.681754 0.002683 7 1 0 0.033983 1.251719 -0.866231 8 1 0 0.036960 1.244922 0.876840 9 6 0 -0.352133 -0.681754 -0.002683 10 1 0 -0.033983 -1.251719 0.866231 11 1 0 -0.036960 -1.244922 -0.876840 12 6 0 -1.865109 -0.614106 0.000519 13 1 0 -2.350190 -1.575257 0.005709 14 6 0 -2.610850 0.471495 -0.001016 15 1 0 -3.682363 0.408652 0.003953 16 1 0 -2.198249 1.461407 -0.004197 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3527845 1.6770722 1.4875602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1801070308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\ttc1411hexadieneanti3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 0.000022 0.000091 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689066568 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000326526 -0.000750680 0.000003050 2 1 0.000008354 0.000073452 -0.000107014 3 1 0.000003687 0.000083020 -0.000049845 4 6 -0.000588596 0.000518640 0.000263212 5 1 0.000083269 -0.000110737 -0.000124932 6 6 0.000166137 0.000003234 0.000387732 7 1 0.000087129 0.000110943 0.000063238 8 1 -0.000018031 0.000054785 -0.000137665 9 6 -0.000166137 -0.000003233 -0.000387733 10 1 -0.000087129 -0.000110942 -0.000063238 11 1 0.000018031 -0.000054784 0.000137665 12 6 0.000588596 -0.000518641 -0.000263212 13 1 -0.000083269 0.000110737 0.000124931 14 6 -0.000326526 0.000750679 -0.000003048 15 1 -0.000008354 -0.000073452 0.000107013 16 1 -0.000003687 -0.000083020 0.000049844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750680 RMS 0.000261414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697965 RMS 0.000156614 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 5 6 7 DE= -3.74D-05 DEPred=-4.55D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 4.0363D+00 1.2635D-01 Trust test= 8.22D-01 RLast= 4.21D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00237 0.00237 0.01261 0.01628 Eigenvalues --- 0.02681 0.02681 0.02732 0.03705 0.03707 Eigenvalues --- 0.04341 0.04916 0.05218 0.09593 0.09704 Eigenvalues --- 0.13008 0.13043 0.14728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16802 0.21841 0.21986 Eigenvalues --- 0.22000 0.25779 0.28461 0.28519 0.34888 Eigenvalues --- 0.36720 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37566 0.39482 Eigenvalues --- 0.53930 0.60685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.17381464D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84975 0.15025 Iteration 1 RMS(Cart)= 0.00616377 RMS(Int)= 0.00001930 Iteration 2 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00002 0.00007 -0.00003 0.00004 2.02841 R2 2.02666 0.00001 0.00018 -0.00018 0.00000 2.02666 R3 2.48889 -0.00070 -0.00027 -0.00100 -0.00127 2.48762 R4 2.03454 0.00008 0.00014 0.00005 0.00019 2.03473 R5 2.86197 -0.00023 -0.00085 0.00020 -0.00065 2.86133 R6 2.05372 -0.00003 0.00015 -0.00012 0.00003 2.05375 R7 2.05333 0.00011 0.00035 -0.00013 0.00022 2.05355 R8 2.90008 0.00009 -0.00014 0.00031 0.00016 2.90025 R9 2.05372 -0.00003 0.00015 -0.00012 0.00003 2.05375 R10 2.05333 0.00011 0.00035 -0.00013 0.00022 2.05355 R11 2.86197 -0.00023 -0.00085 0.00020 -0.00065 2.86133 R12 2.03454 0.00008 0.00014 0.00005 0.00019 2.03473 R13 2.48889 -0.00070 -0.00027 -0.00100 -0.00127 2.48762 R14 2.02837 0.00002 0.00007 -0.00003 0.00004 2.02841 R15 2.02666 0.00001 0.00018 -0.00018 0.00000 2.02666 A1 2.02429 -0.00005 -0.00100 0.00097 -0.00003 2.02426 A2 2.11411 -0.00001 0.00054 -0.00074 -0.00020 2.11391 A3 2.14478 0.00006 0.00046 -0.00022 0.00024 2.14501 A4 2.07230 0.00004 -0.00008 0.00058 0.00050 2.07279 A5 2.21738 0.00021 0.00037 0.00055 0.00093 2.21831 A6 1.99351 -0.00026 -0.00030 -0.00113 -0.00143 1.99208 A7 1.89040 -0.00016 0.00008 -0.00068 -0.00060 1.88980 A8 1.89086 -0.00003 0.00024 -0.00109 -0.00086 1.89000 A9 2.00287 0.00017 0.00060 -0.00031 0.00029 2.00316 A10 1.86136 0.00006 -0.00095 0.00203 0.00109 1.86245 A11 1.90586 0.00010 -0.00005 0.00127 0.00122 1.90708 A12 1.90731 -0.00014 -0.00004 -0.00104 -0.00108 1.90623 A13 1.90586 0.00010 -0.00005 0.00127 0.00122 1.90708 A14 1.90731 -0.00014 -0.00004 -0.00104 -0.00108 1.90623 A15 2.00287 0.00017 0.00060 -0.00031 0.00029 2.00316 A16 1.86136 0.00006 -0.00095 0.00203 0.00109 1.86245 A17 1.89040 -0.00016 0.00008 -0.00068 -0.00060 1.88980 A18 1.89086 -0.00003 0.00024 -0.00109 -0.00086 1.89000 A19 1.99351 -0.00026 -0.00030 -0.00113 -0.00143 1.99208 A20 2.21738 0.00021 0.00037 0.00055 0.00093 2.21831 A21 2.07230 0.00004 -0.00008 0.00058 0.00050 2.07279 A22 2.11411 -0.00001 0.00054 -0.00074 -0.00020 2.11391 A23 2.14478 0.00006 0.00046 -0.00022 0.00024 2.14501 A24 2.02429 -0.00005 -0.00100 0.00097 -0.00003 2.02426 D1 -0.00125 0.00008 -0.00019 0.00233 0.00214 0.00089 D2 3.13901 0.00014 0.00166 0.00233 0.00399 -3.14018 D3 -3.13951 -0.00009 -0.00219 -0.00021 -0.00240 3.14127 D4 0.00075 -0.00004 -0.00034 -0.00021 -0.00055 0.00020 D5 -2.14204 -0.00005 -0.00105 0.01175 0.01071 -2.13133 D6 2.12850 -0.00002 -0.00010 0.01029 0.01019 2.13869 D7 -0.00788 0.00006 -0.00064 0.01268 0.01204 0.00416 D8 0.99828 0.00000 0.00073 0.01176 0.01249 1.01076 D9 -1.01437 0.00003 0.00168 0.01029 0.01197 -1.00240 D10 3.13243 0.00011 0.00113 0.01269 0.01382 -3.13694 D11 1.01582 0.00002 -0.00048 0.00013 -0.00035 1.01547 D12 -1.01413 -0.00002 0.00070 -0.00243 -0.00173 -1.01586 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11164 -0.00005 0.00118 -0.00256 -0.00138 1.11026 D16 -1.01582 -0.00002 0.00048 -0.00013 0.00035 -1.01547 D17 -1.11164 0.00005 -0.00118 0.00256 0.00138 -1.11026 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01413 0.00002 -0.00070 0.00243 0.00173 1.01586 D20 -3.13243 -0.00011 -0.00113 -0.01269 -0.01382 3.13694 D21 0.00788 -0.00006 0.00064 -0.01268 -0.01204 -0.00416 D22 -0.99828 0.00000 -0.00073 -0.01176 -0.01249 -1.01076 D23 2.14204 0.00005 0.00105 -0.01175 -0.01071 2.13133 D24 1.01437 -0.00003 -0.00168 -0.01029 -0.01197 1.00240 D25 -2.12850 0.00002 0.00010 -0.01029 -0.01019 -2.13869 D26 -3.13901 -0.00014 -0.00166 -0.00233 -0.00399 3.14018 D27 -0.00075 0.00004 0.00034 0.00021 0.00055 -0.00020 D28 0.00125 -0.00008 0.00019 -0.00233 -0.00214 -0.00089 D29 3.13951 0.00009 0.00219 0.00021 0.00240 -3.14127 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.017975 0.001800 NO RMS Displacement 0.006165 0.001200 NO Predicted change in Energy=-5.179393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.370735 2.677033 0.040170 2 1 0 -3.798788 3.493031 0.439146 3 1 0 -5.431830 2.825593 -0.006547 4 6 0 -3.785380 1.569166 -0.363406 5 1 0 -2.714225 1.491436 -0.286345 6 6 0 -4.454921 0.342315 -0.945813 7 1 0 -4.198818 -0.512558 -0.325548 8 1 0 -4.028592 0.154877 -1.927650 9 6 0 -5.981658 0.439941 -1.068229 10 1 0 -6.237762 1.294814 -1.688494 11 1 0 -6.407988 0.627379 -0.086392 12 6 0 -6.651199 -0.786909 -1.650636 13 1 0 -7.722355 -0.709180 -1.727697 14 6 0 -6.065844 -1.894777 -2.054212 15 1 0 -6.637792 -2.710775 -2.453188 16 1 0 -5.004750 -2.043336 -2.007495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 H 1.072461 1.819599 0.000000 4 C 1.316391 2.084593 2.101607 0.000000 5 H 2.063075 2.389351 3.040335 1.076733 0.000000 6 C 2.535775 3.503660 2.828999 1.514148 2.187556 7 H 3.215089 4.097502 3.572860 2.122719 2.494303 8 H 3.217243 4.098513 3.576651 2.122787 2.491552 9 C 2.971229 4.044559 2.668485 2.568182 3.520384 10 H 2.895617 3.912493 2.412831 2.800946 3.797367 11 H 2.892662 3.911020 2.406533 2.800316 3.798745 12 C 4.478642 5.551696 4.152115 3.926954 4.748886 13 H 5.081844 6.143953 4.550107 4.748886 5.656993 14 C 5.306720 6.354908 5.184283 4.478642 5.081844 15 H 6.354908 7.410313 6.171852 5.551696 6.143953 16 H 5.184283 6.171852 5.281350 4.152115 4.550107 6 7 8 9 10 6 C 0.000000 7 H 1.086796 0.000000 8 H 1.086690 1.743898 0.000000 9 C 1.534745 2.153450 2.152751 0.000000 10 H 2.153450 3.046557 2.497416 1.086796 0.000000 11 H 2.152751 2.497416 3.045492 1.086690 1.743898 12 C 2.568182 2.800946 2.800316 1.514148 2.122719 13 H 3.520384 3.797367 3.798745 2.187556 2.494303 14 C 2.971229 2.895617 2.892662 2.535775 3.215089 15 H 4.044559 3.912493 3.911020 3.503660 4.097502 16 H 2.668485 2.412831 2.406533 2.828999 3.572860 11 12 13 14 15 11 H 0.000000 12 C 2.122787 0.000000 13 H 2.491552 1.076733 0.000000 14 C 3.217243 1.316391 2.063075 0.000000 15 H 4.098513 2.084593 2.389351 1.073386 0.000000 16 H 3.576651 2.101607 3.040335 1.072461 1.819599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611173 -0.471268 -0.000481 2 1 0 3.682667 -0.407610 0.002208 3 1 0 2.199353 -1.461506 -0.002702 4 6 0 1.865214 0.613366 0.000313 5 1 0 2.349335 1.575122 0.002889 6 6 0 0.352604 0.681564 -0.001407 7 1 0 0.037874 1.246355 -0.874953 8 1 0 0.035883 1.249964 0.868940 9 6 0 -0.352604 -0.681564 0.001407 10 1 0 -0.037874 -1.246355 0.874953 11 1 0 -0.035883 -1.249964 -0.868940 12 6 0 -1.865214 -0.613366 -0.000313 13 1 0 -2.349335 -1.575122 -0.002889 14 6 0 -2.611173 0.471268 0.000481 15 1 0 -3.682667 0.407610 -0.002208 16 1 0 -2.199353 1.461506 0.002702 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614944 1.6766995 1.4874389 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1965040606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\ttc1411hexadieneanti3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000574 0.000049 0.000018 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689069895 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000015511 0.000110626 -0.000054376 2 1 -0.000045243 0.000012590 0.000078129 3 1 -0.000024785 0.000041455 0.000019508 4 6 0.000014236 -0.000087364 -0.000114602 5 1 0.000035311 -0.000034341 0.000007680 6 6 0.000045444 0.000118083 0.000008963 7 1 -0.000063078 -0.000023636 -0.000080356 8 1 0.000069619 -0.000024298 0.000013231 9 6 -0.000045445 -0.000118083 -0.000008964 10 1 0.000063078 0.000023636 0.000080357 11 1 -0.000069619 0.000024299 -0.000013231 12 6 -0.000014236 0.000087364 0.000114600 13 1 -0.000035312 0.000034341 -0.000007678 14 6 -0.000015512 -0.000110625 0.000054376 15 1 0.000045243 -0.000012589 -0.000078129 16 1 0.000024785 -0.000041456 -0.000019507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118083 RMS 0.000058669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176091 RMS 0.000050905 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 5 6 7 8 DE= -3.33D-06 DEPred=-5.18D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 4.0363D+00 1.2696D-01 Trust test= 6.42D-01 RLast= 4.23D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00237 0.00237 0.01262 0.01633 Eigenvalues --- 0.02681 0.02681 0.02928 0.03708 0.03795 Eigenvalues --- 0.04549 0.04952 0.05218 0.09595 0.09709 Eigenvalues --- 0.13008 0.14304 0.14725 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16377 0.21747 0.21989 Eigenvalues --- 0.22000 0.25659 0.28364 0.28519 0.34793 Eigenvalues --- 0.36722 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37356 0.39302 Eigenvalues --- 0.53930 0.62327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.15901985D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68092 0.27099 0.04810 Iteration 1 RMS(Cart)= 0.00213697 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00001 0.00001 0.00003 0.00004 2.02845 R2 2.02666 0.00003 0.00006 0.00004 0.00010 2.02676 R3 2.48762 0.00018 0.00032 -0.00011 0.00021 2.48783 R4 2.03473 0.00004 -0.00001 0.00012 0.00010 2.03483 R5 2.86133 0.00001 -0.00007 -0.00007 -0.00014 2.86119 R6 2.05375 -0.00004 0.00004 -0.00013 -0.00009 2.05365 R7 2.05355 0.00002 0.00004 0.00005 0.00009 2.05364 R8 2.90025 0.00003 -0.00010 0.00019 0.00009 2.90033 R9 2.05375 -0.00004 0.00004 -0.00013 -0.00009 2.05365 R10 2.05355 0.00002 0.00004 0.00005 0.00009 2.05364 R11 2.86133 0.00001 -0.00007 -0.00007 -0.00014 2.86119 R12 2.03473 0.00004 -0.00001 0.00012 0.00010 2.03483 R13 2.48762 0.00018 0.00032 -0.00011 0.00021 2.48783 R14 2.02841 0.00001 0.00001 0.00003 0.00004 2.02845 R15 2.02666 0.00003 0.00006 0.00004 0.00010 2.02676 A1 2.02426 -0.00007 -0.00031 -0.00016 -0.00047 2.02379 A2 2.11391 0.00005 0.00024 0.00007 0.00030 2.11421 A3 2.14501 0.00002 0.00007 0.00009 0.00016 2.14518 A4 2.07279 0.00001 -0.00019 0.00027 0.00008 2.07287 A5 2.21831 0.00004 -0.00018 0.00029 0.00011 2.21842 A6 1.99208 -0.00005 0.00036 -0.00055 -0.00019 1.99189 A7 1.88980 0.00007 0.00022 0.00014 0.00035 1.89015 A8 1.89000 -0.00006 0.00035 -0.00035 0.00000 1.89000 A9 2.00316 0.00003 0.00010 0.00012 0.00022 2.00338 A10 1.86245 -0.00002 -0.00065 0.00014 -0.00051 1.86194 A11 1.90708 -0.00009 -0.00041 -0.00009 -0.00050 1.90658 A12 1.90623 0.00007 0.00033 0.00005 0.00038 1.90661 A13 1.90708 -0.00009 -0.00041 -0.00009 -0.00050 1.90658 A14 1.90623 0.00007 0.00033 0.00005 0.00038 1.90661 A15 2.00316 0.00003 0.00010 0.00012 0.00022 2.00338 A16 1.86245 -0.00002 -0.00065 0.00014 -0.00051 1.86194 A17 1.88980 0.00007 0.00022 0.00014 0.00035 1.89015 A18 1.89000 -0.00006 0.00035 -0.00035 0.00000 1.89000 A19 1.99208 -0.00005 0.00036 -0.00055 -0.00019 1.99189 A20 2.21831 0.00004 -0.00018 0.00029 0.00011 2.21842 A21 2.07279 0.00001 -0.00019 0.00027 0.00008 2.07287 A22 2.11391 0.00005 0.00024 0.00007 0.00030 2.11421 A23 2.14501 0.00002 0.00007 0.00009 0.00016 2.14518 A24 2.02426 -0.00007 -0.00031 -0.00016 -0.00047 2.02379 D1 0.00089 -0.00005 -0.00074 -0.00019 -0.00094 -0.00005 D2 -3.14018 -0.00007 -0.00074 -0.00082 -0.00156 3.14145 D3 3.14127 0.00001 0.00007 0.00011 0.00017 3.14144 D4 0.00020 -0.00001 0.00007 -0.00052 -0.00045 -0.00025 D5 -2.13133 0.00001 -0.00375 0.00013 -0.00363 -2.13495 D6 2.13869 0.00003 -0.00328 0.00007 -0.00321 2.13549 D7 0.00416 -0.00004 -0.00405 0.00020 -0.00385 0.00031 D8 1.01076 -0.00001 -0.00375 -0.00047 -0.00422 1.00654 D9 -1.00240 0.00001 -0.00328 -0.00052 -0.00381 -1.00621 D10 -3.13694 -0.00006 -0.00405 -0.00040 -0.00445 -3.14138 D11 1.01547 -0.00004 -0.00004 -0.00019 -0.00023 1.01524 D12 -1.01586 0.00000 0.00078 -0.00034 0.00044 -1.01542 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11026 0.00004 0.00082 -0.00014 0.00068 1.11094 D16 -1.01547 0.00004 0.00004 0.00019 0.00023 -1.01524 D17 -1.11026 -0.00004 -0.00082 0.00014 -0.00068 -1.11094 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01586 0.00000 -0.00078 0.00034 -0.00044 1.01542 D20 3.13694 0.00006 0.00405 0.00040 0.00445 3.14138 D21 -0.00416 0.00004 0.00405 -0.00020 0.00385 -0.00031 D22 -1.01076 0.00001 0.00375 0.00047 0.00422 -1.00654 D23 2.13133 -0.00001 0.00375 -0.00013 0.00363 2.13495 D24 1.00240 -0.00001 0.00328 0.00052 0.00381 1.00621 D25 -2.13869 -0.00003 0.00328 -0.00007 0.00321 -2.13549 D26 3.14018 0.00007 0.00074 0.00082 0.00156 -3.14145 D27 -0.00020 0.00001 -0.00007 0.00052 0.00045 0.00025 D28 -0.00089 0.00005 0.00074 0.00019 0.00094 0.00005 D29 -3.14127 -0.00001 -0.00007 -0.00011 -0.00017 -3.14144 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005975 0.001800 NO RMS Displacement 0.002137 0.001200 NO Predicted change in Energy=-7.844288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.370511 2.677739 0.039140 2 1 0 -3.798949 3.492908 0.440411 3 1 0 -5.431388 2.827526 -0.009709 4 6 0 -3.785365 1.569253 -0.363401 5 1 0 -2.714416 1.490303 -0.283993 6 6 0 -4.454775 0.342926 -0.946867 7 1 0 -4.197610 -0.512919 -0.328471 8 1 0 -4.029165 0.157009 -1.929361 9 6 0 -5.981804 0.439330 -1.067175 10 1 0 -6.238969 1.295175 -1.685571 11 1 0 -6.407414 0.625248 -0.084681 12 6 0 -6.651215 -0.786997 -1.650641 13 1 0 -7.722163 -0.708047 -1.730049 14 6 0 -6.066069 -1.895482 -2.053182 15 1 0 -6.637631 -2.710652 -2.454453 16 1 0 -5.005191 -2.045270 -2.004333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.072513 1.819396 0.000000 4 C 1.316501 2.084885 2.101843 0.000000 5 H 2.063266 2.389853 3.040614 1.076787 0.000000 6 C 2.535875 3.503860 2.829360 1.514075 2.187402 7 H 3.216415 4.098385 3.575247 2.122877 2.492938 8 H 3.216456 4.098420 3.575326 2.122759 2.492684 9 C 2.971644 4.044998 2.669208 2.568340 3.520475 10 H 2.894347 3.911973 2.410146 2.800612 3.798022 11 H 2.894309 3.911942 2.410037 2.800710 3.798194 12 C 4.478991 5.552073 4.152760 3.927085 4.748916 13 H 5.082042 6.144146 4.550549 4.748916 5.656974 14 C 5.307267 6.355517 5.185114 4.478991 5.082042 15 H 6.355517 7.410972 6.172780 5.552073 6.144146 16 H 5.185114 6.172780 5.282453 4.152760 4.550549 6 7 8 9 10 6 C 0.000000 7 H 1.086747 0.000000 8 H 1.086740 1.743567 0.000000 9 C 1.534791 2.153093 2.153107 0.000000 10 H 2.153093 3.045993 2.497617 1.086747 0.000000 11 H 2.153107 2.497617 3.046007 1.086740 1.743567 12 C 2.568340 2.800612 2.800710 1.514075 2.122877 13 H 3.520475 3.798022 3.798194 2.187402 2.492938 14 C 2.971644 2.894347 2.894309 2.535875 3.216415 15 H 4.044998 3.911973 3.911942 3.503860 4.098385 16 H 2.669208 2.410145 2.410037 2.829360 3.575247 11 12 13 14 15 11 H 0.000000 12 C 2.122759 0.000000 13 H 2.492684 1.076787 0.000000 14 C 3.216456 1.316501 2.063266 0.000000 15 H 4.098420 2.084885 2.389853 1.073407 0.000000 16 H 3.575326 2.101843 3.040614 1.072513 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611464 -0.471195 -0.000035 2 1 0 3.682991 -0.407684 -0.000060 3 1 0 2.199944 -1.461616 0.000010 4 6 0 1.865269 0.613410 0.000052 5 1 0 2.349183 1.575333 0.000141 6 6 0 0.352727 0.681527 -0.000081 7 1 0 0.036789 1.248153 -0.871939 8 1 0 0.036806 1.248379 0.871628 9 6 0 -0.352727 -0.681527 0.000081 10 1 0 -0.036789 -1.248153 0.871939 11 1 0 -0.036806 -1.248379 -0.871628 12 6 0 -1.865269 -0.613410 -0.000052 13 1 0 -2.349183 -1.575333 -0.000141 14 6 0 -2.611464 0.471195 0.000035 15 1 0 -3.682991 0.407684 0.000060 16 1 0 -2.199944 1.461616 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614108 1.6764170 1.4872040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1857929614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\ttc1411hexadieneanti3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 -0.000020 -0.000015 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070660 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000010205 0.000005486 -0.000009162 2 1 -0.000000447 0.000001573 -0.000004143 3 1 -0.000000050 -0.000007104 0.000007208 4 6 -0.000007239 0.000005781 0.000024281 5 1 -0.000001659 -0.000002358 0.000002936 6 6 -0.000001346 -0.000000551 -0.000016575 7 1 0.000003803 0.000008424 0.000001196 8 1 -0.000005161 -0.000008109 -0.000003483 9 6 0.000001346 0.000000551 0.000016575 10 1 -0.000003802 -0.000008424 -0.000001196 11 1 0.000005161 0.000008108 0.000003483 12 6 0.000007239 -0.000005781 -0.000024280 13 1 0.000001659 0.000002358 -0.000002936 14 6 -0.000010204 -0.000005486 0.000009162 15 1 0.000000447 -0.000001573 0.000004143 16 1 0.000000050 0.000007105 -0.000007208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024281 RMS 0.000007908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011232 RMS 0.000004905 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -7.65D-07 DEPred=-7.84D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.39D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00237 0.01262 0.01649 Eigenvalues --- 0.02681 0.02681 0.03141 0.03705 0.03754 Eigenvalues --- 0.04557 0.04922 0.05218 0.09597 0.09713 Eigenvalues --- 0.13010 0.14767 0.15207 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.21635 0.21988 Eigenvalues --- 0.22000 0.25669 0.28401 0.28519 0.34608 Eigenvalues --- 0.36724 0.37177 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37246 0.39213 Eigenvalues --- 0.53930 0.62540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.99697043D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90096 0.06581 0.02858 0.00465 Iteration 1 RMS(Cart)= 0.00012995 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R2 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R3 2.48783 -0.00001 0.00001 -0.00003 -0.00002 2.48781 R4 2.03483 0.00000 -0.00001 0.00001 0.00000 2.03483 R5 2.86119 0.00001 0.00001 0.00003 0.00004 2.86122 R6 2.05365 -0.00001 0.00001 -0.00003 -0.00002 2.05364 R7 2.05364 0.00000 -0.00001 0.00001 0.00001 2.05365 R8 2.90033 0.00000 -0.00002 0.00002 0.00000 2.90034 R9 2.05365 -0.00001 0.00001 -0.00003 -0.00002 2.05364 R10 2.05364 0.00000 -0.00001 0.00001 0.00001 2.05365 R11 2.86119 0.00001 0.00001 0.00003 0.00004 2.86122 R12 2.03483 0.00000 -0.00001 0.00001 0.00000 2.03483 R13 2.48783 -0.00001 0.00001 -0.00003 -0.00002 2.48781 R14 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R15 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 A1 2.02379 0.00000 0.00002 -0.00001 0.00001 2.02381 A2 2.11421 0.00000 -0.00001 0.00003 0.00002 2.11423 A3 2.14518 -0.00001 -0.00001 -0.00002 -0.00003 2.14515 A4 2.07287 0.00000 -0.00003 0.00002 -0.00001 2.07287 A5 2.21842 0.00001 -0.00003 0.00005 0.00002 2.21844 A6 1.99189 0.00000 0.00006 -0.00007 -0.00002 1.99188 A7 1.89015 -0.00001 -0.00001 -0.00007 -0.00008 1.89007 A8 1.89000 0.00001 0.00004 0.00006 0.00010 1.89009 A9 2.00338 0.00000 -0.00001 0.00001 0.00000 2.00338 A10 1.86194 0.00000 -0.00001 0.00001 -0.00001 1.86193 A11 1.90658 0.00000 0.00001 -0.00001 0.00000 1.90658 A12 1.90661 -0.00001 0.00000 -0.00001 -0.00001 1.90660 A13 1.90658 0.00000 0.00001 -0.00001 0.00000 1.90658 A14 1.90661 -0.00001 0.00000 -0.00001 -0.00001 1.90660 A15 2.00338 0.00000 -0.00001 0.00001 0.00000 2.00338 A16 1.86194 0.00000 -0.00001 0.00001 -0.00001 1.86193 A17 1.89015 -0.00001 -0.00001 -0.00007 -0.00008 1.89007 A18 1.89000 0.00001 0.00004 0.00006 0.00010 1.89009 A19 1.99189 0.00000 0.00006 -0.00007 -0.00002 1.99188 A20 2.21842 0.00001 -0.00003 0.00005 0.00002 2.21844 A21 2.07287 0.00000 -0.00003 0.00002 -0.00001 2.07287 A22 2.11421 0.00000 -0.00001 0.00003 0.00002 2.11423 A23 2.14518 -0.00001 -0.00001 -0.00002 -0.00003 2.14515 A24 2.02379 0.00000 0.00002 -0.00001 0.00001 2.02381 D1 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D2 3.14145 0.00000 0.00007 0.00011 0.00018 -3.14156 D3 3.14144 0.00001 0.00000 0.00018 0.00018 -3.14157 D4 -0.00025 0.00001 0.00005 0.00028 0.00033 0.00008 D5 -2.13495 0.00000 -0.00003 -0.00032 -0.00035 -2.13530 D6 2.13549 0.00000 -0.00002 -0.00032 -0.00035 2.13514 D7 0.00031 0.00000 -0.00004 -0.00037 -0.00041 -0.00010 D8 1.00654 0.00000 0.00003 -0.00022 -0.00020 1.00634 D9 -1.00621 0.00000 0.00003 -0.00023 -0.00020 -1.00640 D10 -3.14138 0.00000 0.00002 -0.00028 -0.00026 3.14154 D11 1.01524 0.00001 0.00002 0.00009 0.00011 1.01535 D12 -1.01542 0.00001 0.00004 0.00009 0.00012 -1.01530 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11094 0.00000 0.00002 0.00000 0.00001 1.11095 D16 -1.01524 -0.00001 -0.00002 -0.00009 -0.00011 -1.01535 D17 -1.11094 0.00000 -0.00002 0.00000 -0.00001 -1.11095 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01542 -0.00001 -0.00004 -0.00009 -0.00012 1.01530 D20 3.14138 0.00000 -0.00002 0.00028 0.00026 -3.14154 D21 -0.00031 0.00000 0.00004 0.00037 0.00041 0.00010 D22 -1.00654 0.00000 -0.00003 0.00022 0.00020 -1.00634 D23 2.13495 0.00000 0.00003 0.00032 0.00035 2.13530 D24 1.00621 0.00000 -0.00003 0.00023 0.00020 1.00640 D25 -2.13549 0.00000 0.00002 0.00032 0.00035 -2.13514 D26 -3.14145 0.00000 -0.00007 -0.00011 -0.00018 3.14156 D27 0.00025 -0.00001 -0.00005 -0.00028 -0.00033 -0.00008 D28 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D29 -3.14144 -0.00001 0.00000 -0.00018 -0.00018 3.14157 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.095329D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0725 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9549 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1355 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.9096 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7669 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1061 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.127 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2976 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2888 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7854 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6811 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2392 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2407 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2392 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2407 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7854 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6811 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2976 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2888 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.127 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1061 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7669 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1355 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.9096 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9549 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0026 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0085 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0087 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.0145 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.3239 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.3543 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0175 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.6705 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.6513 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 180.0119 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1689 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1792 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.6519 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1689 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.6519 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1792 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -180.0119 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.0175 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.6705 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.3239 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.6513 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.3543 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 180.0085 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.0145 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0026 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 180.0087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.370511 2.677739 0.039140 2 1 0 -3.798949 3.492908 0.440411 3 1 0 -5.431388 2.827526 -0.009709 4 6 0 -3.785365 1.569253 -0.363401 5 1 0 -2.714416 1.490303 -0.283993 6 6 0 -4.454775 0.342926 -0.946867 7 1 0 -4.197610 -0.512919 -0.328471 8 1 0 -4.029165 0.157009 -1.929361 9 6 0 -5.981804 0.439330 -1.067175 10 1 0 -6.238969 1.295175 -1.685571 11 1 0 -6.407414 0.625248 -0.084681 12 6 0 -6.651215 -0.786997 -1.650641 13 1 0 -7.722163 -0.708047 -1.730049 14 6 0 -6.066069 -1.895482 -2.053182 15 1 0 -6.637631 -2.710652 -2.454453 16 1 0 -5.005191 -2.045270 -2.004333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.072513 1.819396 0.000000 4 C 1.316501 2.084885 2.101843 0.000000 5 H 2.063266 2.389853 3.040614 1.076787 0.000000 6 C 2.535875 3.503860 2.829360 1.514075 2.187402 7 H 3.216415 4.098385 3.575247 2.122877 2.492938 8 H 3.216456 4.098420 3.575326 2.122759 2.492684 9 C 2.971644 4.044998 2.669208 2.568340 3.520475 10 H 2.894347 3.911973 2.410146 2.800612 3.798022 11 H 2.894309 3.911942 2.410037 2.800710 3.798194 12 C 4.478991 5.552073 4.152760 3.927085 4.748916 13 H 5.082042 6.144146 4.550549 4.748916 5.656974 14 C 5.307267 6.355517 5.185114 4.478991 5.082042 15 H 6.355517 7.410972 6.172780 5.552073 6.144146 16 H 5.185114 6.172780 5.282453 4.152760 4.550549 6 7 8 9 10 6 C 0.000000 7 H 1.086747 0.000000 8 H 1.086740 1.743567 0.000000 9 C 1.534791 2.153093 2.153107 0.000000 10 H 2.153093 3.045993 2.497617 1.086747 0.000000 11 H 2.153107 2.497617 3.046007 1.086740 1.743567 12 C 2.568340 2.800612 2.800710 1.514075 2.122877 13 H 3.520475 3.798022 3.798194 2.187402 2.492938 14 C 2.971644 2.894347 2.894309 2.535875 3.216415 15 H 4.044998 3.911973 3.911942 3.503860 4.098385 16 H 2.669208 2.410145 2.410037 2.829360 3.575247 11 12 13 14 15 11 H 0.000000 12 C 2.122759 0.000000 13 H 2.492684 1.076787 0.000000 14 C 3.216456 1.316501 2.063266 0.000000 15 H 4.098420 2.084885 2.389853 1.073407 0.000000 16 H 3.575326 2.101843 3.040614 1.072513 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611464 -0.471195 -0.000035 2 1 0 3.682991 -0.407684 -0.000060 3 1 0 2.199944 -1.461616 0.000010 4 6 0 1.865269 0.613410 0.000052 5 1 0 2.349183 1.575333 0.000141 6 6 0 0.352727 0.681527 -0.000081 7 1 0 0.036789 1.248153 -0.871939 8 1 0 0.036806 1.248379 0.871628 9 6 0 -0.352727 -0.681527 0.000081 10 1 0 -0.036789 -1.248153 0.871939 11 1 0 -0.036806 -1.248379 -0.871628 12 6 0 -1.865269 -0.613410 -0.000052 13 1 0 -2.349183 -1.575333 -0.000141 14 6 0 -2.611464 0.471195 0.000035 15 1 0 -3.682991 0.407684 0.000060 16 1 0 -2.199944 1.461616 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614108 1.6764170 1.4872040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95012 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26697 1.27502 1.32668 1.34245 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46120 Alpha virt. eigenvalues -- 1.48547 1.51031 1.51822 1.63341 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75684 2.00389 2.02910 2.21540 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208951 0.397389 0.399104 0.547287 -0.044729 -0.070126 2 H 0.397389 0.465052 -0.022284 -0.051215 -0.002738 0.002532 3 H 0.399104 -0.022284 0.465833 -0.051203 0.002247 -0.002792 4 C 0.547287 -0.051215 -0.051203 5.232699 0.404361 0.277190 5 H -0.044729 -0.002738 0.002247 0.404361 0.462459 -0.042502 6 C -0.070126 0.002532 -0.002792 0.277190 -0.042502 5.433084 7 H 0.000961 -0.000051 0.000052 -0.048076 -0.000714 0.384250 8 H 0.000965 -0.000051 0.000052 -0.048098 -0.000715 0.384246 9 C -0.005779 0.000057 0.000771 -0.068933 0.002377 0.253794 10 H 0.000898 -0.000017 0.000414 -0.000250 -0.000004 -0.043994 11 H 0.000898 -0.000017 0.000415 -0.000253 -0.000004 -0.043992 12 C 0.000026 0.000000 0.000024 0.003224 -0.000038 -0.068933 13 H 0.000003 0.000000 0.000004 -0.000038 0.000000 0.002377 14 C -0.000006 0.000000 -0.000001 0.000026 0.000003 -0.005779 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 16 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000771 7 8 9 10 11 12 1 C 0.000961 0.000965 -0.005779 0.000898 0.000898 0.000026 2 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 3 H 0.000052 0.000052 0.000771 0.000414 0.000415 0.000024 4 C -0.048076 -0.048098 -0.068933 -0.000250 -0.000253 0.003224 5 H -0.000714 -0.000715 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384250 0.384246 0.253794 -0.043994 -0.043992 -0.068933 7 H 0.508611 -0.029541 -0.043994 0.003388 -0.002966 -0.000250 8 H -0.029541 0.508643 -0.043992 -0.002966 0.003389 -0.000253 9 C -0.043994 -0.043992 5.433084 0.384250 0.384246 0.277190 10 H 0.003388 -0.002966 0.384250 0.508611 -0.029541 -0.048076 11 H -0.002966 0.003389 0.384246 -0.029541 0.508643 -0.048098 12 C -0.000250 -0.000253 0.277190 -0.048076 -0.048098 5.232699 13 H -0.000004 -0.000004 -0.042502 -0.000714 -0.000715 0.404361 14 C 0.000898 0.000898 -0.070126 0.000961 0.000965 0.547287 15 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051215 16 H 0.000414 0.000415 -0.002792 0.000052 0.000052 -0.051203 13 14 15 16 1 C 0.000003 -0.000006 0.000000 -0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000004 -0.000001 0.000000 0.000000 4 C -0.000038 0.000026 0.000000 0.000024 5 H 0.000000 0.000003 0.000000 0.000004 6 C 0.002377 -0.005779 0.000057 0.000771 7 H -0.000004 0.000898 -0.000017 0.000414 8 H -0.000004 0.000898 -0.000017 0.000415 9 C -0.042502 -0.070126 0.002532 -0.002792 10 H -0.000714 0.000961 -0.000051 0.000052 11 H -0.000715 0.000965 -0.000051 0.000052 12 C 0.404361 0.547287 -0.051215 -0.051203 13 H 0.462459 -0.044729 -0.002738 0.002247 14 C -0.044729 5.208951 0.397389 0.399104 15 H -0.002738 0.397389 0.465052 -0.022284 16 H 0.002247 0.399104 -0.022284 0.465833 Mulliken charges: 1 1 C -0.435840 2 H 0.211343 3 H 0.207363 4 C -0.196744 5 H 0.219992 6 C -0.460183 7 H 0.227038 8 H 0.227031 9 C -0.460183 10 H 0.227038 11 H 0.227031 12 C -0.196744 13 H 0.219992 14 C -0.435840 15 H 0.211343 16 H 0.207363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017134 4 C 0.023249 6 C -0.006114 9 C -0.006114 12 C 0.023249 14 C -0.017134 Electronic spatial extent (au): = 817.1112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3123 YY= -35.9382 ZZ= -42.4109 XY= 0.3892 XZ= 0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5748 YY= 2.9489 ZZ= -3.5238 XY= 0.3892 XZ= 0.0005 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4023 YYYY= -164.3784 ZZZZ= -56.7002 XXXY= -0.1427 XXXZ= -0.0012 YYYX= 3.2400 YYYZ= 0.0014 ZZZX= 0.0005 ZZZY= -0.0009 XXYY= -168.3084 XXZZ= -184.6177 YYZZ= -37.7092 XXYZ= 0.0021 YYXZ= 0.0020 ZZXY= 0.1449 N-N= 2.171857929614D+02 E-N=-9.725176934535D+02 KE= 2.312755387019D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|TC1411|28-Oct-20 13|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4. 3705109008,2.6777388728,0.039139759|H,-3.7989485187,3.492908076,0.4404 11177|H,-5.4313884528,2.8275261536,-0.0097087543|C,-3.7853647314,1.569 2534101,-0.3634009564|H,-2.7144162423,1.4903030121,-0.2839928001|C,-4. 4547754732,0.3429263646,-0.946867355|H,-4.1976103259,-0.5129188064,-0. 3284706879|H,-4.0291654253,0.1570088404,-1.9293610289|C,-5.9818040268, 0.4393301399,-1.0671747155|H,-6.2389691731,1.2951753024,-1.6855713951| H,-6.4074140717,0.6252476825,-0.0846810441|C,-6.6512147721,-0.78699691 23,-1.6506410981|H,-7.7221632611,-0.708046513,-1.7300492534|C,-6.06606 86069,-1.8954823835,-2.0531817964|H,-6.637630992,-2.71065159,-2.454453 2034|H,-5.0051910559,-2.0452696691,-2.0043332776||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6890707|RMSD=9.189e-009|RMSF=7.908e-006|Dipole= 0.,0.,0.|Quadrupole=1.9808295,0.1639167,-2.1447462,-0.7173229,0.183000 2,1.0894693|PG=C01 [X(C6H10)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 20:17:11 2013.