Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1840. 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 18-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39576 -0.23946 2.41661 H -1.88589 -0.49629 1.5008 C 0.13902 -0.12103 2.46166 H 0.45412 0.04986 3.46983 H 0.57746 -1.0275 2.09973 C 0.58924 1.05606 1.57659 H 0.1508 1.96253 1.93852 H 0.27414 0.88517 0.56842 C 2.12402 1.17449 1.62164 H 2.61415 1.43132 2.53745 C 2.85387 0.95342 0.50136 H 2.36374 0.69659 -0.41446 H 3.92024 1.03571 0.53266 C -2.12561 -0.01839 3.53689 H -1.63548 0.23844 4.4527 H -3.19198 -0.10068 3.50559 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,14) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -174.7 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -54.7 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 65.3 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 5.3 estimate D2E/DX2 ! ! D5 D(14,1,3,5) 125.3 estimate D2E/DX2 ! ! D6 D(14,1,3,6) -114.7 estimate D2E/DX2 ! ! D7 D(2,1,14,15) -180.0 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,14,16) -180.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) -180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -65.3 estimate D2E/DX2 ! ! D21 D(3,6,9,11) 114.7 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 54.7 estimate D2E/DX2 ! ! D23 D(7,6,9,11) -125.3 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 174.7 estimate D2E/DX2 ! ! D25 D(8,6,9,11) -5.3 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(6,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395763 -0.239462 2.416611 2 1 0 -1.885886 -0.496292 1.500795 3 6 0 0.139016 -0.121034 2.461656 4 1 0 0.454119 0.049859 3.469825 5 1 0 0.577463 -1.027497 2.099732 6 6 0 0.589244 1.056063 1.576593 7 1 0 0.150796 1.962525 1.938517 8 1 0 0.274140 0.885169 0.568423 9 6 0 2.124022 1.174491 1.621638 10 1 0 2.614146 1.431320 2.537453 11 6 0 2.853866 0.953422 0.501359 12 1 0 2.363742 0.696592 -0.414456 13 1 0 3.920238 1.035707 0.532657 14 6 0 -2.125607 -0.018394 3.536889 15 1 0 -1.635483 0.238436 4.452705 16 1 0 -3.191979 -0.100679 3.505592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 3.106604 1.070000 0.000000 5 H 2.148263 2.590173 1.070000 1.747303 0.000000 6 C 2.514809 2.922639 1.540000 2.148263 2.148263 7 H 2.732978 3.222647 2.148263 2.468846 3.024610 8 H 2.732978 2.728271 2.148263 3.024610 2.468846 9 C 3.875582 4.345743 2.514809 2.732978 2.732978 10 H 4.345743 5.004062 2.922639 2.728271 3.222647 11 C 4.811497 5.056263 3.516764 3.922626 3.414797 12 H 4.798439 4.811497 3.726921 4.376364 3.533329 13 H 5.782318 6.082384 4.399628 4.648960 4.229264 14 C 1.355200 2.105120 2.509019 2.581500 3.223398 15 H 2.105120 3.052261 2.691159 2.316906 3.469323 16 H 2.105120 2.425200 3.490808 3.649380 4.128453 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 2.272510 2.590173 3.106604 1.070000 0.000000 11 C 2.509019 3.223398 2.581500 1.355200 2.105120 12 H 2.691159 3.469323 2.316906 2.105120 3.052261 13 H 3.490808 4.128453 3.649380 2.105120 2.425200 14 C 3.516764 3.414797 3.922626 4.811497 5.056263 15 H 3.726922 3.533329 4.376364 4.798439 4.811497 16 H 4.399628 4.229264 4.648960 5.782318 6.082384 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.912192 6.023171 6.832919 0.000000 15 H 6.023171 6.316088 6.846054 1.070000 0.000000 16 H 6.832918 6.846054 7.791876 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759893 -0.706976 0.397486 2 1 0 -2.250016 -0.963806 -0.518329 3 6 0 -0.225114 -0.588548 0.442532 4 1 0 0.089990 -0.417655 1.450701 5 1 0 0.213334 -1.495011 0.080607 6 6 0 0.225114 0.588548 -0.442532 7 1 0 -0.213334 1.495011 -0.080607 8 1 0 -0.089990 0.417655 -1.450701 9 6 0 1.759893 0.706976 -0.397486 10 1 0 2.250016 0.963806 0.518329 11 6 0 2.489736 0.485908 -1.517765 12 1 0 1.999613 0.229078 -2.433580 13 1 0 3.556108 0.568193 -1.486467 14 6 0 -2.489736 -0.485908 1.517765 15 1 0 -1.999613 -0.229078 2.433580 16 1 0 -3.556108 -0.568193 1.486467 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0272422 1.3789263 1.3545908 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3071728544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.79D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684315859 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17794 -11.17771 -11.16576 -11.16556 -11.16068 Alpha occ. eigenvalues -- -11.16067 -1.09406 -1.04184 -0.96948 -0.85912 Alpha occ. eigenvalues -- -0.76667 -0.75523 -0.65986 -0.63373 -0.60900 Alpha occ. eigenvalues -- -0.55963 -0.55774 -0.52941 -0.51021 -0.49018 Alpha occ. eigenvalues -- -0.45771 -0.36228 -0.34508 Alpha virt. eigenvalues -- 0.17788 0.18746 0.28333 0.28901 0.30407 Alpha virt. eigenvalues -- 0.32107 0.33407 0.34553 0.37251 0.37695 Alpha virt. eigenvalues -- 0.38787 0.38797 0.43484 0.49987 0.51810 Alpha virt. eigenvalues -- 0.57541 0.58719 0.86098 0.91771 0.93740 Alpha virt. eigenvalues -- 0.94698 0.98522 0.99271 1.00173 1.02489 Alpha virt. eigenvalues -- 1.09048 1.09598 1.10162 1.10316 1.11861 Alpha virt. eigenvalues -- 1.19218 1.23139 1.26552 1.30643 1.33024 Alpha virt. eigenvalues -- 1.36921 1.38367 1.39390 1.39863 1.40525 Alpha virt. eigenvalues -- 1.42999 1.46917 1.62219 1.66421 1.74211 Alpha virt. eigenvalues -- 1.77321 1.79396 1.98889 2.15521 2.22374 Alpha virt. eigenvalues -- 2.51175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286943 0.397259 0.281223 -0.045920 -0.044404 -0.087694 2 H 0.397259 0.446574 -0.031608 0.001687 -0.000192 -0.000134 3 C 0.281223 -0.031608 5.462886 0.393711 0.382731 0.224700 4 H -0.045920 0.001687 0.393711 0.490773 -0.021441 -0.045581 5 H -0.044404 -0.000192 0.382731 -0.021441 0.494155 -0.048206 6 C -0.087694 -0.000134 0.224700 -0.045581 -0.048206 5.462886 7 H 0.000780 0.000208 -0.048206 -0.000955 0.003378 0.382731 8 H -0.000370 0.001054 -0.045581 0.002965 -0.000955 0.393711 9 C 0.004946 -0.000029 -0.087694 -0.000370 0.000780 0.281223 10 H -0.000029 0.000000 -0.000134 0.001054 0.000208 -0.031608 11 C -0.000074 0.000002 0.001347 0.000160 0.001029 -0.085252 12 H -0.000003 0.000000 0.000102 0.000002 0.000073 -0.002101 13 H 0.000001 0.000000 -0.000080 0.000000 -0.000010 0.002690 14 C 0.534308 -0.038779 -0.085252 0.000943 0.001175 0.001347 15 H -0.053621 0.001982 -0.002101 0.002116 0.000083 0.000102 16 H -0.051366 -0.001239 0.002690 0.000092 -0.000059 -0.000080 7 8 9 10 11 12 1 C 0.000780 -0.000370 0.004946 -0.000029 -0.000074 -0.000003 2 H 0.000208 0.001054 -0.000029 0.000000 0.000002 0.000000 3 C -0.048206 -0.045581 -0.087694 -0.000134 0.001347 0.000102 4 H -0.000955 0.002965 -0.000370 0.001054 0.000160 0.000002 5 H 0.003378 -0.000955 0.000780 0.000208 0.001029 0.000073 6 C 0.382731 0.393711 0.281223 -0.031608 -0.085252 -0.002101 7 H 0.494155 -0.021441 -0.044404 -0.000192 0.001175 0.000083 8 H -0.021441 0.490773 -0.045920 0.001687 0.000943 0.002116 9 C -0.044404 -0.045920 5.286943 0.397259 0.534308 -0.053621 10 H -0.000192 0.001687 0.397259 0.446574 -0.038779 0.001982 11 C 0.001175 0.000943 0.534308 -0.038779 5.213926 0.399791 12 H 0.000083 0.002116 -0.053621 0.001982 0.399791 0.463373 13 H -0.000059 0.000092 -0.051366 -0.001239 0.393452 -0.018923 14 C 0.001029 0.000160 -0.000074 0.000002 0.000000 0.000000 15 H 0.000073 0.000002 -0.000003 0.000000 0.000000 0.000000 16 H -0.000010 0.000000 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000001 0.534308 -0.053621 -0.051366 2 H 0.000000 -0.038779 0.001982 -0.001239 3 C -0.000080 -0.085252 -0.002101 0.002690 4 H 0.000000 0.000943 0.002116 0.000092 5 H -0.000010 0.001175 0.000083 -0.000059 6 C 0.002690 0.001347 0.000102 -0.000080 7 H -0.000059 0.001029 0.000073 -0.000010 8 H 0.000092 0.000160 0.000002 0.000000 9 C -0.051366 -0.000074 -0.000003 0.000001 10 H -0.001239 0.000002 0.000000 0.000000 11 C 0.393452 0.000000 0.000000 0.000000 12 H -0.018923 0.000000 0.000000 0.000000 13 H 0.465451 0.000000 0.000000 0.000000 14 C 0.000000 5.213926 0.399791 0.393452 15 H 0.000000 0.399791 0.463373 -0.018923 16 H 0.000000 0.393452 -0.018923 0.465451 Mulliken charges: 1 1 C -0.221980 2 H 0.223215 3 C -0.448735 4 H 0.220761 5 H 0.231653 6 C -0.448735 7 H 0.231653 8 H 0.220761 9 C -0.221980 10 H 0.223215 11 C -0.422030 12 H 0.207124 13 H 0.209990 14 C -0.422030 15 H 0.207124 16 H 0.209990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001235 3 C 0.003680 6 C 0.003680 9 C 0.001235 11 C -0.004915 14 C -0.004915 Electronic spatial extent (au): = 905.1801 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= -38.1867 YY= -42.3353 ZZ= -36.9993 XY= 0.1481 XZ= 1.2549 YZ= 2.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9870 YY= -3.1616 ZZ= 2.1745 XY= 0.1481 XZ= 1.2549 YZ= 2.0013 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= -758.2027 YYYY= -150.7861 ZZZZ= -278.7300 XXXY= -85.8685 XXXZ= 175.1918 YYYX= -115.6763 YYYZ= 58.1616 ZZZX= 178.9059 ZZZY= 53.4953 XXYY= -178.1120 XXZZ= -179.8927 YYZZ= -82.3762 XXYZ= 21.7171 YYXZ= 74.6481 ZZXY= -37.1851 N-N= 2.123071728544D+02 E-N=-9.626817632727D+02 KE= 2.311178711597D+02 Symmetry AG KE= 1.171046213630D+02 Symmetry AU KE= 1.140132497967D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007147785 0.008197009 0.057178535 2 1 0.002456598 -0.000683714 -0.004600562 3 6 -0.030486870 0.005370755 -0.014446801 4 1 0.002197856 -0.000825657 0.009108503 5 1 0.006570991 -0.007976955 -0.002846852 6 6 0.030486870 -0.005370755 0.014446801 7 1 -0.006570991 0.007976955 0.002846852 8 1 -0.002197856 0.000825657 -0.009108503 9 6 0.007147785 -0.008197009 -0.057178535 10 1 -0.002456598 0.000683714 0.004600562 11 6 -0.022255439 0.009399714 0.048487263 12 1 0.003338683 -0.000152534 -0.003915889 13 1 0.002481108 -0.001680985 -0.005061796 14 6 0.022255439 -0.009399714 -0.048487263 15 1 -0.003338683 0.000152534 0.003915889 16 1 -0.002481108 0.001680985 0.005061796 ------------------------------------------------------------------- Cartesian Forces: Max 0.057178535 RMS 0.018006378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042746337 RMS 0.009037052 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.44257271D-02 EMin= 2.36824161D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03436896 RMS(Int)= 0.00096689 Iteration 2 RMS(Cart)= 0.00139943 RMS(Int)= 0.00014071 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00014071 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00298 0.00000 0.00770 0.00770 2.02970 R2 2.91018 -0.01208 0.00000 -0.04033 -0.04033 2.86985 R3 2.56096 -0.04275 0.00000 -0.07720 -0.07720 2.48376 R4 2.02201 0.00910 0.00000 0.02352 0.02352 2.04553 R5 2.02201 0.01041 0.00000 0.02693 0.02693 2.04893 R6 2.91018 0.00839 0.00000 0.02799 0.02799 2.93817 R7 2.02201 0.01041 0.00000 0.02693 0.02693 2.04893 R8 2.02201 0.00910 0.00000 0.02352 0.02352 2.04553 R9 2.91018 -0.01208 0.00000 -0.04033 -0.04033 2.86985 R10 2.02201 0.00298 0.00000 0.00770 0.00770 2.02970 R11 2.56096 -0.04275 0.00000 -0.07720 -0.07720 2.48376 R12 2.02201 0.00186 0.00000 0.00481 0.00481 2.02681 R13 2.02201 0.00220 0.00000 0.00568 0.00568 2.02768 R14 2.02201 0.00186 0.00000 0.00481 0.00481 2.02681 R15 2.02201 0.00220 0.00000 0.00568 0.00568 2.02768 A1 2.09440 -0.01203 0.00000 -0.05774 -0.05782 2.03657 A2 2.09440 -0.00328 0.00000 -0.00755 -0.00765 2.08675 A3 2.09440 0.01531 0.00000 0.06529 0.06520 2.15959 A4 1.91063 -0.00354 0.00000 -0.01638 -0.01662 1.89401 A5 1.91063 -0.00039 0.00000 0.00754 0.00758 1.91822 A6 1.91063 0.00746 0.00000 0.03717 0.03704 1.94767 A7 1.91063 0.00003 0.00000 -0.01734 -0.01740 1.89323 A8 1.91063 -0.00007 0.00000 0.00643 0.00641 1.91704 A9 1.91063 -0.00350 0.00000 -0.01742 -0.01764 1.89299 A10 1.91063 -0.00350 0.00000 -0.01742 -0.01764 1.89299 A11 1.91063 -0.00007 0.00000 0.00643 0.00641 1.91704 A12 1.91063 0.00746 0.00000 0.03717 0.03704 1.94767 A13 1.91063 0.00003 0.00000 -0.01734 -0.01740 1.89323 A14 1.91063 -0.00039 0.00000 0.00754 0.00758 1.91822 A15 1.91063 -0.00354 0.00000 -0.01638 -0.01662 1.89401 A16 2.09440 -0.01203 0.00000 -0.05774 -0.05782 2.03657 A17 2.09440 0.01531 0.00000 0.06529 0.06520 2.15959 A18 2.09440 -0.00328 0.00000 -0.00755 -0.00765 2.08675 A19 2.09440 0.00277 0.00000 0.01590 0.01590 2.11030 A20 2.09440 0.00410 0.00000 0.02349 0.02349 2.11788 A21 2.09440 -0.00687 0.00000 -0.03939 -0.03939 2.05501 A22 2.09440 0.00277 0.00000 0.01590 0.01590 2.11030 A23 2.09440 0.00410 0.00000 0.02349 0.02349 2.11788 A24 2.09440 -0.00687 0.00000 -0.03939 -0.03939 2.05501 D1 -3.04909 0.00130 0.00000 0.00784 0.00790 -3.04119 D2 -0.95470 -0.00106 0.00000 -0.01882 -0.01880 -0.97350 D3 1.13970 -0.00102 0.00000 -0.01277 -0.01243 1.12727 D4 0.09250 0.00198 0.00000 0.03344 0.03322 0.12572 D5 2.18690 -0.00038 0.00000 0.00679 0.00653 2.19342 D6 -2.00189 -0.00033 0.00000 0.01284 0.01290 -1.98899 D7 -3.14159 -0.00014 0.00000 0.00117 0.00138 -3.14022 D8 0.00000 -0.00019 0.00000 -0.00006 0.00014 0.00014 D9 0.00000 -0.00082 0.00000 -0.02443 -0.02464 -0.02464 D10 -3.14159 -0.00087 0.00000 -0.02567 -0.02587 3.11572 D11 1.04720 -0.00195 0.00000 -0.02133 -0.02110 1.02609 D12 -1.04720 0.00019 0.00000 0.00664 0.00687 -1.04033 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 -0.00215 0.00000 -0.02797 -0.02797 -1.07517 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00019 0.00000 -0.00664 -0.00687 1.04033 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00215 0.00000 0.02797 0.02797 1.07517 D19 -1.04720 0.00195 0.00000 0.02133 0.02110 -1.02609 D20 -1.13970 0.00102 0.00000 0.01277 0.01243 -1.12727 D21 2.00189 0.00033 0.00000 -0.01284 -0.01290 1.98899 D22 0.95470 0.00106 0.00000 0.01882 0.01880 0.97350 D23 -2.18690 0.00038 0.00000 -0.00679 -0.00653 -2.19342 D24 3.04909 -0.00130 0.00000 -0.00784 -0.00790 3.04119 D25 -0.09250 -0.00198 0.00000 -0.03344 -0.03322 -0.12572 D26 0.00000 0.00082 0.00000 0.02443 0.02464 0.02464 D27 3.14159 0.00087 0.00000 0.02567 0.02587 -3.11572 D28 3.14159 0.00014 0.00000 -0.00117 -0.00138 3.14022 D29 0.00000 0.00019 0.00000 0.00006 -0.00014 -0.00014 Item Value Threshold Converged? Maximum Force 0.042746 0.000450 NO RMS Force 0.009037 0.000300 NO Maximum Displacement 0.106089 0.001800 NO RMS Displacement 0.034020 0.001200 NO Predicted change in Energy=-7.590328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389469 -0.238728 2.472751 2 1 0 -1.857231 -0.488440 1.538687 3 6 0 0.124596 -0.120809 2.467297 4 1 0 0.461224 0.031753 3.484697 5 1 0 0.564995 -1.038429 2.093642 6 6 0 0.603663 1.055837 1.570951 7 1 0 0.163265 1.973457 1.944606 8 1 0 0.267035 0.903276 0.553552 9 6 0 2.117728 1.173757 1.565498 10 1 0 2.585490 1.423468 2.499562 11 6 0 2.862559 0.961850 0.503503 12 1 0 2.418356 0.709981 -0.439681 13 1 0 3.932240 1.033123 0.548692 14 6 0 -2.134300 -0.026822 3.534746 15 1 0 -1.690096 0.225047 4.477929 16 1 0 -3.203980 -0.098095 3.489557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074073 0.000000 3 C 1.518659 2.219258 0.000000 4 H 2.126560 3.071284 1.082449 0.000000 5 H 2.145500 2.545121 1.084249 1.758149 0.000000 6 C 2.541991 2.905484 1.554811 2.175192 2.158855 7 H 2.753849 3.210625 2.158855 2.496172 3.042213 8 H 2.780558 2.723944 2.175192 3.064126 2.496172 9 C 3.888271 4.308586 2.541991 2.780558 2.753849 10 H 4.308586 4.931171 2.905484 2.723944 3.210625 11 C 4.837258 5.044935 3.539079 3.939417 3.436345 12 H 4.886904 4.861151 3.795005 4.437465 3.592995 13 H 5.800016 6.067389 4.417098 4.655192 4.244589 14 C 1.314349 2.067392 2.500178 2.596667 3.222782 15 H 2.079953 3.029215 2.730451 2.377405 3.516622 16 H 2.084736 2.402498 3.482090 3.667507 4.127709 6 7 8 9 10 6 C 0.000000 7 H 1.084249 0.000000 8 H 1.082449 1.758149 0.000000 9 C 1.518659 2.145500 2.126560 0.000000 10 H 2.219258 2.545121 3.071284 1.074073 0.000000 11 C 2.500178 3.222782 2.596667 1.314349 2.067392 12 H 2.730451 3.516622 2.377405 2.079953 3.029215 13 H 3.482090 4.127709 3.667507 2.084736 2.402498 14 C 3.539079 3.436345 3.939417 4.837258 5.044935 15 H 3.795005 3.592995 4.437465 4.886904 4.861151 16 H 4.417098 4.244589 4.655192 5.800016 6.067389 11 12 13 14 15 11 C 0.000000 12 H 1.072544 0.000000 13 H 1.073004 1.836613 0.000000 14 C 5.927437 6.088154 6.844188 0.000000 15 H 6.088154 6.426307 6.906704 1.072544 0.000000 16 H 6.844188 6.906704 7.800896 1.073004 1.836613 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753598 -0.706243 0.453626 2 1 0 -2.221361 -0.955954 -0.480437 3 6 0 -0.239534 -0.588323 0.448173 4 1 0 0.097094 -0.435762 1.465572 5 1 0 0.200865 -1.505943 0.074518 6 6 0 0.239534 0.588323 -0.448173 7 1 0 -0.200865 1.505943 -0.074518 8 1 0 -0.097094 0.435762 -1.465572 9 6 0 1.753598 0.706243 -0.453626 10 1 0 2.221361 0.955954 0.480437 11 6 0 2.498430 0.494336 -1.515621 12 1 0 2.054226 0.242467 -2.458805 13 1 0 3.568110 0.565609 -1.470432 14 6 0 -2.498430 -0.494336 1.515621 15 1 0 -2.054226 -0.242467 2.458805 16 1 0 -3.568110 -0.565609 1.470432 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7316735 1.3637608 1.3455529 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9552908069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.61D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002596 -0.001247 -0.001269 Ang= 0.36 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692010606 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006104938 0.001760062 -0.000514225 2 1 0.000800601 -0.000576726 -0.002342373 3 6 -0.006505214 0.000081037 -0.003006248 4 1 0.002959021 0.000054339 0.000428694 5 1 0.000865759 -0.000461094 0.000501954 6 6 0.006505214 -0.000081037 0.003006248 7 1 -0.000865759 0.000461094 -0.000501954 8 1 -0.002959021 -0.000054339 -0.000428694 9 6 -0.006104938 -0.001760062 0.000514225 10 1 -0.000800601 0.000576726 0.002342373 11 6 0.000689038 0.000207650 0.001522918 12 1 0.002024135 -0.000510987 -0.002411477 13 1 0.000191617 -0.000128979 -0.002312522 14 6 -0.000689038 -0.000207650 -0.001522918 15 1 -0.002024135 0.000510987 0.002411477 16 1 -0.000191617 0.000128979 0.002312522 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505214 RMS 0.002300571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004302299 RMS 0.001712489 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.69D-03 DEPred=-7.59D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8642D-01 Trust test= 1.01D+00 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01260 Eigenvalues --- 0.02681 0.02681 0.02681 0.02695 0.04097 Eigenvalues --- 0.04098 0.05303 0.05350 0.09013 0.09018 Eigenvalues --- 0.12631 0.12800 0.14575 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16026 0.20824 0.21990 Eigenvalues --- 0.22001 0.22697 0.27659 0.28519 0.28831 Eigenvalues --- 0.36697 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37418 Eigenvalues --- 0.53930 0.61395 RFO step: Lambda=-1.03359654D-03 EMin= 2.36824161D-03 Quartic linear search produced a step of 0.04443. Iteration 1 RMS(Cart)= 0.01923852 RMS(Int)= 0.00026829 Iteration 2 RMS(Cart)= 0.00030002 RMS(Int)= 0.00004058 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004058 ClnCor: largest displacement from symmetrization is 1.37D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02970 0.00182 0.00034 0.00527 0.00561 2.03532 R2 2.86985 -0.00411 -0.00179 -0.01587 -0.01766 2.85219 R3 2.48376 0.00430 -0.00343 0.00647 0.00303 2.48679 R4 2.04553 0.00133 0.00105 0.00426 0.00530 2.05083 R5 2.04893 0.00057 0.00120 0.00220 0.00340 2.05233 R6 2.93817 -0.00238 0.00124 -0.00808 -0.00684 2.93133 R7 2.04893 0.00057 0.00120 0.00220 0.00340 2.05233 R8 2.04553 0.00133 0.00105 0.00426 0.00530 2.05083 R9 2.86985 -0.00411 -0.00179 -0.01587 -0.01766 2.85219 R10 2.02970 0.00182 0.00034 0.00527 0.00561 2.03532 R11 2.48376 0.00430 -0.00343 0.00647 0.00303 2.48679 R12 2.02681 0.00140 0.00021 0.00403 0.00425 2.03106 R13 2.02768 0.00009 0.00025 0.00037 0.00062 2.02830 R14 2.02681 0.00140 0.00021 0.00403 0.00425 2.03106 R15 2.02768 0.00009 0.00025 0.00037 0.00062 2.02830 A1 2.03657 -0.00326 -0.00257 -0.01954 -0.02216 2.01441 A2 2.08675 0.00032 -0.00034 0.00464 0.00425 2.09100 A3 2.15959 0.00295 0.00290 0.01532 0.01817 2.17776 A4 1.89401 0.00245 -0.00074 0.02430 0.02355 1.91756 A5 1.91822 0.00048 0.00034 0.00262 0.00294 1.92116 A6 1.94767 -0.00194 0.00165 -0.00637 -0.00472 1.94295 A7 1.89323 -0.00086 -0.00077 -0.01093 -0.01181 1.88142 A8 1.91704 -0.00084 0.00028 -0.00841 -0.00815 1.90889 A9 1.89299 0.00070 -0.00078 -0.00157 -0.00238 1.89061 A10 1.89299 0.00070 -0.00078 -0.00157 -0.00238 1.89061 A11 1.91704 -0.00084 0.00028 -0.00841 -0.00815 1.90889 A12 1.94767 -0.00194 0.00165 -0.00637 -0.00472 1.94295 A13 1.89323 -0.00086 -0.00077 -0.01093 -0.01181 1.88142 A14 1.91822 0.00048 0.00034 0.00262 0.00294 1.92116 A15 1.89401 0.00245 -0.00074 0.02430 0.02355 1.91756 A16 2.03657 -0.00326 -0.00257 -0.01954 -0.02216 2.01441 A17 2.15959 0.00295 0.00290 0.01532 0.01817 2.17776 A18 2.08675 0.00032 -0.00034 0.00464 0.00425 2.09100 A19 2.11030 0.00232 0.00071 0.01535 0.01604 2.12634 A20 2.11788 0.00116 0.00104 0.00792 0.00894 2.12682 A21 2.05501 -0.00348 -0.00175 -0.02326 -0.02503 2.02998 A22 2.11030 0.00232 0.00071 0.01535 0.01604 2.12634 A23 2.11788 0.00116 0.00104 0.00792 0.00894 2.12682 A24 2.05501 -0.00348 -0.00175 -0.02326 -0.02503 2.02998 D1 -3.04119 -0.00032 0.00035 0.00829 0.00858 -3.03262 D2 -0.97350 0.00037 -0.00084 0.01100 0.01014 -0.96336 D3 1.12727 0.00032 -0.00055 0.00664 0.00604 1.13332 D4 0.12572 -0.00056 0.00148 -0.01112 -0.00962 0.11611 D5 2.19342 0.00013 0.00029 -0.00841 -0.00806 2.18536 D6 -1.98899 0.00007 0.00057 -0.01277 -0.01215 -2.00114 D7 -3.14022 -0.00006 0.00006 -0.00801 -0.00801 3.13496 D8 0.00014 0.00025 0.00001 0.00364 0.00358 0.00372 D9 -0.02464 0.00014 -0.00109 0.01161 0.01058 -0.01406 D10 3.11572 0.00045 -0.00115 0.02325 0.02217 3.13789 D11 1.02609 0.00015 -0.00094 0.00179 0.00087 1.02696 D12 -1.04033 0.00126 0.00031 0.02075 0.02103 -1.01929 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.07517 -0.00111 -0.00124 -0.01896 -0.02017 -1.09534 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04033 -0.00126 -0.00031 -0.02075 -0.02103 1.01929 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.07517 0.00111 0.00124 0.01896 0.02017 1.09534 D19 -1.02609 -0.00015 0.00094 -0.00179 -0.00087 -1.02696 D20 -1.12727 -0.00032 0.00055 -0.00664 -0.00604 -1.13332 D21 1.98899 -0.00007 -0.00057 0.01277 0.01215 2.00114 D22 0.97350 -0.00037 0.00084 -0.01100 -0.01014 0.96336 D23 -2.19342 -0.00013 -0.00029 0.00841 0.00806 -2.18536 D24 3.04119 0.00032 -0.00035 -0.00829 -0.00858 3.03262 D25 -0.12572 0.00056 -0.00148 0.01112 0.00962 -0.11611 D26 0.02464 -0.00014 0.00109 -0.01161 -0.01058 0.01406 D27 -3.11572 -0.00045 0.00115 -0.02325 -0.02217 -3.13789 D28 3.14022 0.00006 -0.00006 0.00801 0.00801 -3.13496 D29 -0.00014 -0.00025 -0.00001 -0.00364 -0.00358 -0.00372 Item Value Threshold Converged? Maximum Force 0.004302 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.059603 0.001800 NO RMS Displacement 0.019260 0.001200 NO Predicted change in Energy=-5.405887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379560 -0.223999 2.479839 2 1 0 -1.832141 -0.478391 1.536188 3 6 0 0.125983 -0.118002 2.468574 4 1 0 0.492765 0.031570 3.478959 5 1 0 0.561633 -1.038027 2.090073 6 6 0 0.602276 1.053030 1.569674 7 1 0 0.166627 1.973055 1.948176 8 1 0 0.235495 0.903458 0.559290 9 6 0 2.107819 1.159027 1.558409 10 1 0 2.560400 1.413419 2.502061 11 6 0 2.866559 0.957668 0.502235 12 1 0 2.449213 0.708295 -0.456311 13 1 0 3.935546 1.042523 0.548138 14 6 0 -2.138300 -0.022640 3.536014 15 1 0 -1.720954 0.226733 4.494559 16 1 0 -3.207287 -0.107495 3.490111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077044 0.000000 3 C 1.509312 2.198517 0.000000 4 H 2.137558 3.072394 1.085254 0.000000 5 H 2.140745 2.519947 1.086048 1.754362 0.000000 6 C 2.527227 2.876240 1.551191 2.168119 2.155223 7 H 2.738687 3.189733 2.155223 2.493797 3.040194 8 H 2.751013 2.671882 2.168119 3.057915 2.493797 9 C 3.863109 4.266722 2.527227 2.751013 2.738687 10 H 4.266722 4.879168 2.876240 2.671882 3.189733 11 C 4.830816 5.020868 3.540383 3.918347 3.437545 12 H 4.914230 4.869114 3.825587 4.446571 3.618932 13 H 5.795335 6.046126 4.421274 4.632978 4.253181 14 C 1.315955 2.073824 2.505095 2.632242 3.226669 15 H 2.092559 3.043275 2.763084 2.443375 3.548433 16 H 2.091604 2.417934 3.486307 3.702681 4.126833 6 7 8 9 10 6 C 0.000000 7 H 1.086048 0.000000 8 H 1.085254 1.754362 0.000000 9 C 1.509312 2.140745 2.137558 0.000000 10 H 2.198517 2.519947 3.072394 1.077044 0.000000 11 C 2.505095 3.226669 2.632242 1.315955 2.073824 12 H 2.763084 3.548433 2.443375 2.092559 3.043275 13 H 3.486307 4.126833 3.702681 2.091604 2.417934 14 C 3.540383 3.437545 3.918347 4.830816 5.020868 15 H 3.825587 3.618932 4.446571 4.914230 4.869114 16 H 4.421274 4.253181 4.632978 5.795335 6.046126 11 12 13 14 15 11 C 0.000000 12 H 1.074790 0.000000 13 H 1.073332 1.824777 0.000000 14 C 5.934091 6.125210 6.852269 0.000000 15 H 6.125210 6.491017 6.945196 1.074790 0.000000 16 H 6.852269 6.945196 7.810110 1.073332 1.824777 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743690 -0.691513 0.460715 2 1 0 -2.196271 -0.945905 -0.482936 3 6 0 -0.238146 -0.585516 0.449450 4 1 0 0.128635 -0.435944 1.459834 5 1 0 0.197503 -1.505541 0.070948 6 6 0 0.238146 0.585516 -0.449450 7 1 0 -0.197503 1.505541 -0.070948 8 1 0 -0.128635 0.435944 -1.459834 9 6 0 1.743690 0.691513 -0.460715 10 1 0 2.196271 0.945905 0.482936 11 6 0 2.502430 0.490154 -1.516890 12 1 0 2.085084 0.240781 -2.475435 13 1 0 3.571417 0.575009 -1.470986 14 6 0 -2.502430 -0.490154 1.516890 15 1 0 -2.085084 -0.240781 2.475435 16 1 0 -3.571417 -0.575009 1.470986 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9097571 1.3647131 1.3473021 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1257166410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000521 -0.000322 0.000696 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692515011 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669201 -0.001260240 -0.000154340 2 1 -0.000240502 0.000358126 0.000127858 3 6 -0.000316129 0.000095746 0.000712573 4 1 0.000068146 -0.000230148 -0.000328316 5 1 -0.000380325 0.000194516 0.000301455 6 6 0.000316129 -0.000095746 -0.000712573 7 1 0.000380325 -0.000194516 -0.000301455 8 1 -0.000068146 0.000230148 0.000328316 9 6 -0.000669201 0.001260240 0.000154340 10 1 0.000240502 -0.000358126 -0.000127858 11 6 0.000186136 0.000325682 -0.000181983 12 1 0.000031222 -0.000070833 0.000130733 13 1 0.000073597 -0.000400526 0.000065484 14 6 -0.000186136 -0.000325682 0.000181983 15 1 -0.000031222 0.000070833 -0.000130733 16 1 -0.000073597 0.000400526 -0.000065484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260240 RMS 0.000391842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050068 RMS 0.000239712 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.04D-04 DEPred=-5.41D-04 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.4853D-01 3.0245D-01 Trust test= 9.33D-01 RLast= 1.01D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01327 Eigenvalues --- 0.02681 0.02682 0.02683 0.02765 0.04014 Eigenvalues --- 0.04097 0.05251 0.05373 0.08953 0.09125 Eigenvalues --- 0.12435 0.12616 0.14794 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16129 0.20639 0.21958 Eigenvalues --- 0.22000 0.22738 0.27441 0.28519 0.29384 Eigenvalues --- 0.37051 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.37440 Eigenvalues --- 0.53930 0.61248 RFO step: Lambda=-6.91282393D-05 EMin= 2.36824161D-03 Quartic linear search produced a step of -0.05161. Iteration 1 RMS(Cart)= 0.00647400 RMS(Int)= 0.00005819 Iteration 2 RMS(Cart)= 0.00007034 RMS(Int)= 0.00002274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002274 ClnCor: largest displacement from symmetrization is 9.39D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03532 -0.00010 -0.00029 0.00039 0.00010 2.03542 R2 2.85219 -0.00008 0.00091 -0.00223 -0.00132 2.85087 R3 2.48679 0.00018 -0.00016 0.00088 0.00072 2.48752 R4 2.05083 -0.00031 -0.00027 -0.00025 -0.00053 2.05031 R5 2.05233 -0.00042 -0.00018 -0.00076 -0.00093 2.05140 R6 2.93133 0.00105 0.00035 0.00263 0.00299 2.93431 R7 2.05233 -0.00042 -0.00018 -0.00076 -0.00093 2.05140 R8 2.05083 -0.00031 -0.00027 -0.00025 -0.00053 2.05031 R9 2.85219 -0.00008 0.00091 -0.00223 -0.00132 2.85087 R10 2.03532 -0.00010 -0.00029 0.00039 0.00010 2.03542 R11 2.48679 0.00018 -0.00016 0.00088 0.00072 2.48752 R12 2.03106 -0.00011 -0.00022 0.00019 -0.00003 2.03103 R13 2.02830 0.00004 -0.00003 0.00017 0.00014 2.02844 R14 2.03106 -0.00011 -0.00022 0.00019 -0.00003 2.03103 R15 2.02830 0.00004 -0.00003 0.00017 0.00014 2.02844 A1 2.01441 0.00024 0.00114 -0.00096 0.00012 2.01453 A2 2.09100 -0.00034 -0.00022 -0.00148 -0.00177 2.08923 A3 2.17776 0.00009 -0.00094 0.00230 0.00130 2.17905 A4 1.91756 0.00006 -0.00122 0.00454 0.00332 1.92088 A5 1.92116 -0.00034 -0.00015 -0.00310 -0.00325 1.91791 A6 1.94295 0.00026 0.00024 0.00090 0.00114 1.94409 A7 1.88142 -0.00007 0.00061 -0.00312 -0.00250 1.87892 A8 1.90889 -0.00005 0.00042 0.00019 0.00060 1.90950 A9 1.89061 0.00013 0.00012 0.00041 0.00054 1.89115 A10 1.89061 0.00013 0.00012 0.00041 0.00054 1.89115 A11 1.90889 -0.00005 0.00042 0.00019 0.00060 1.90950 A12 1.94295 0.00026 0.00024 0.00090 0.00114 1.94409 A13 1.88142 -0.00007 0.00061 -0.00312 -0.00250 1.87892 A14 1.92116 -0.00034 -0.00015 -0.00310 -0.00325 1.91791 A15 1.91756 0.00006 -0.00122 0.00454 0.00332 1.92088 A16 2.01441 0.00024 0.00114 -0.00096 0.00012 2.01453 A17 2.17776 0.00009 -0.00094 0.00230 0.00130 2.17905 A18 2.09100 -0.00034 -0.00022 -0.00148 -0.00177 2.08923 A19 2.12634 -0.00005 -0.00083 0.00158 0.00072 2.12706 A20 2.12682 0.00006 -0.00046 0.00136 0.00087 2.12769 A21 2.02998 -0.00001 0.00129 -0.00282 -0.00156 2.02842 A22 2.12634 -0.00005 -0.00083 0.00158 0.00072 2.12706 A23 2.12682 0.00006 -0.00046 0.00136 0.00087 2.12769 A24 2.02998 -0.00001 0.00129 -0.00282 -0.00156 2.02842 D1 -3.03262 -0.00005 -0.00044 -0.01752 -0.01796 -3.05058 D2 -0.96336 -0.00030 -0.00052 -0.02047 -0.02099 -0.98435 D3 1.13332 -0.00020 -0.00031 -0.02143 -0.02174 1.11157 D4 0.11611 0.00027 0.00050 0.00419 0.00469 0.12080 D5 2.18536 0.00002 0.00042 0.00124 0.00166 2.18703 D6 -2.00114 0.00012 0.00063 0.00029 0.00091 -2.00023 D7 3.13496 0.00025 0.00041 0.01455 0.01496 -3.13327 D8 0.00372 -0.00019 -0.00018 0.00038 0.00019 0.00391 D9 -0.01406 -0.00008 -0.00055 -0.00805 -0.00859 -0.02265 D10 3.13789 -0.00052 -0.00114 -0.02222 -0.02336 3.11453 D11 1.02696 0.00017 -0.00004 0.00302 0.00298 1.02994 D12 -1.01929 0.00021 -0.00109 0.00642 0.00533 -1.01396 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09534 -0.00004 0.00104 -0.00340 -0.00236 -1.09770 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01929 -0.00021 0.00109 -0.00642 -0.00533 1.01396 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09534 0.00004 -0.00104 0.00340 0.00236 1.09770 D19 -1.02696 -0.00017 0.00004 -0.00302 -0.00298 -1.02994 D20 -1.13332 0.00020 0.00031 0.02143 0.02174 -1.11157 D21 2.00114 -0.00012 -0.00063 -0.00029 -0.00091 2.00023 D22 0.96336 0.00030 0.00052 0.02047 0.02099 0.98435 D23 -2.18536 -0.00002 -0.00042 -0.00124 -0.00166 -2.18703 D24 3.03262 0.00005 0.00044 0.01752 0.01796 3.05058 D25 -0.11611 -0.00027 -0.00050 -0.00419 -0.00469 -0.12080 D26 0.01406 0.00008 0.00055 0.00805 0.00859 0.02265 D27 -3.13789 0.00052 0.00114 0.02222 0.02336 -3.11453 D28 -3.13496 -0.00025 -0.00041 -0.01455 -0.01496 3.13327 D29 -0.00372 0.00019 0.00018 -0.00038 -0.00019 -0.00391 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.017950 0.001800 NO RMS Displacement 0.006463 0.001200 NO Predicted change in Energy=-3.625572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376543 -0.230982 2.482967 2 1 0 -1.829501 -0.471124 1.535709 3 6 0 0.127764 -0.117637 2.471346 4 1 0 0.497291 0.034355 3.480068 5 1 0 0.564538 -1.037792 2.095888 6 6 0 0.600496 1.052665 1.566903 7 1 0 0.163721 1.972820 1.942361 8 1 0 0.230968 0.900673 0.558180 9 6 0 2.104802 1.166010 1.555282 10 1 0 2.557760 1.406152 2.502539 11 6 0 2.866300 0.963183 0.500898 12 1 0 2.451871 0.714298 -0.459024 13 1 0 3.936217 1.033024 0.551870 14 6 0 -2.138041 -0.028155 3.537351 15 1 0 -1.723612 0.220731 4.497272 16 1 0 -3.207957 -0.097996 3.486379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077096 0.000000 3 C 1.508615 2.198011 0.000000 4 H 2.139128 3.074085 1.084976 0.000000 5 H 2.137421 2.523160 1.085553 1.752135 0.000000 6 C 2.528953 2.868412 1.552772 2.169749 2.156648 7 H 2.742519 3.179805 2.156648 2.496690 3.041055 8 H 2.751279 2.661376 2.169749 3.059226 2.496690 9 C 3.864188 4.261376 2.528953 2.751279 2.742519 10 H 4.261376 4.868981 2.868412 2.661376 3.179805 11 C 4.832840 5.017829 3.542657 3.917956 3.441802 12 H 4.919920 4.869736 3.831534 4.449624 3.627591 13 H 5.792431 6.039362 4.417321 4.625786 4.247409 14 C 1.316337 2.073159 2.505642 2.636695 3.225076 15 H 2.093306 3.043145 2.765224 2.449867 3.547698 16 H 2.092511 2.417536 3.486791 3.707617 4.128971 6 7 8 9 10 6 C 0.000000 7 H 1.085553 0.000000 8 H 1.084976 1.752135 0.000000 9 C 1.508615 2.137421 2.139128 0.000000 10 H 2.198011 2.523160 3.074085 1.077096 0.000000 11 C 2.505642 3.225076 2.636695 1.316337 2.073159 12 H 2.765224 3.547698 2.449867 2.093306 3.043145 13 H 3.486791 4.128971 3.707617 2.092511 2.417536 14 C 3.542657 3.441802 3.917956 4.832840 5.017829 15 H 3.831534 3.627591 4.449624 4.919920 4.869736 16 H 4.417321 4.247409 4.625786 5.792431 6.039362 11 12 13 14 15 11 C 0.000000 12 H 1.074777 0.000000 13 H 1.073405 1.823945 0.000000 14 C 5.936853 6.131030 6.850970 0.000000 15 H 6.131030 6.499472 6.946919 1.074777 0.000000 16 H 6.850970 6.946919 7.805752 1.073405 1.823945 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740672 -0.698496 0.463842 2 1 0 -2.193630 -0.938638 -0.483415 3 6 0 -0.236366 -0.585151 0.452221 4 1 0 0.133161 -0.433159 1.460944 5 1 0 0.200409 -1.505306 0.076763 6 6 0 0.236366 0.585151 -0.452221 7 1 0 -0.200409 1.505306 -0.076763 8 1 0 -0.133161 0.433159 -1.460944 9 6 0 1.740672 0.698496 -0.463842 10 1 0 2.193630 0.938638 0.483415 11 6 0 2.502170 0.495669 -1.518226 12 1 0 2.087741 0.246783 -2.478148 13 1 0 3.572087 0.565510 -1.467254 14 6 0 -2.502170 -0.495669 1.518226 15 1 0 -2.087741 -0.246783 2.478148 16 1 0 -3.572087 -0.565510 1.467254 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9003034 1.3636673 1.3465667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0866475598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000531 -0.000090 -0.001041 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692517785 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332180 0.001229196 -0.000114991 2 1 -0.000049313 -0.000379238 0.000239195 3 6 0.000463348 -0.000689473 0.000278131 4 1 -0.000209933 0.000025053 -0.000080138 5 1 0.000193689 0.000031015 -0.000087999 6 6 -0.000463348 0.000689473 -0.000278131 7 1 -0.000193689 -0.000031015 0.000087999 8 1 0.000209933 -0.000025053 0.000080138 9 6 0.000332180 -0.001229196 0.000114991 10 1 0.000049313 0.000379238 -0.000239195 11 6 -0.000053589 -0.000397314 0.000095462 12 1 -0.000134396 0.000217976 0.000095310 13 1 -0.000038350 0.000391763 0.000066878 14 6 0.000053589 0.000397314 -0.000095462 15 1 0.000134396 -0.000217976 -0.000095310 16 1 0.000038350 -0.000391763 -0.000066878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229196 RMS 0.000359783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492205 RMS 0.000182686 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.77D-06 DEPred=-3.63D-05 R= 7.65D-02 Trust test= 7.65D-02 RLast= 6.62D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00240 0.01262 0.01738 Eigenvalues --- 0.02681 0.02681 0.02682 0.03602 0.04083 Eigenvalues --- 0.04382 0.05211 0.05368 0.08969 0.09188 Eigenvalues --- 0.12627 0.12717 0.14628 0.15996 0.16000 Eigenvalues --- 0.16000 0.16005 0.16076 0.20133 0.21954 Eigenvalues --- 0.22001 0.23057 0.27170 0.28519 0.29353 Eigenvalues --- 0.36978 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37403 Eigenvalues --- 0.53930 0.61280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.01922502D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52043 0.47957 Iteration 1 RMS(Cart)= 0.00309026 RMS(Int)= 0.00001461 Iteration 2 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03542 -0.00011 -0.00005 -0.00026 -0.00031 2.03511 R2 2.85087 0.00011 0.00063 0.00005 0.00069 2.85156 R3 2.48752 -0.00037 -0.00035 -0.00007 -0.00041 2.48711 R4 2.05031 -0.00014 0.00025 -0.00061 -0.00036 2.04995 R5 2.05140 0.00008 0.00045 -0.00046 -0.00001 2.05139 R6 2.93431 -0.00011 -0.00143 0.00151 0.00008 2.93439 R7 2.05140 0.00008 0.00045 -0.00046 -0.00001 2.05139 R8 2.05031 -0.00014 0.00025 -0.00061 -0.00036 2.04995 R9 2.85087 0.00011 0.00063 0.00005 0.00069 2.85156 R10 2.03542 -0.00011 -0.00005 -0.00026 -0.00031 2.03511 R11 2.48752 -0.00037 -0.00035 -0.00007 -0.00041 2.48711 R12 2.03103 -0.00008 0.00001 -0.00025 -0.00024 2.03079 R13 2.02844 -0.00001 -0.00007 0.00004 -0.00003 2.02841 R14 2.03103 -0.00008 0.00001 -0.00025 -0.00024 2.03079 R15 2.02844 -0.00001 -0.00007 0.00004 -0.00003 2.02841 A1 2.01453 0.00019 -0.00006 0.00133 0.00129 2.01581 A2 2.08923 -0.00008 0.00085 -0.00123 -0.00037 2.08886 A3 2.17905 -0.00010 -0.00062 -0.00007 -0.00067 2.17838 A4 1.92088 -0.00006 -0.00159 0.00013 -0.00146 1.91942 A5 1.91791 0.00028 0.00156 -0.00039 0.00117 1.91907 A6 1.94409 -0.00030 -0.00055 -0.00009 -0.00063 1.94346 A7 1.87892 0.00000 0.00120 -0.00048 0.00072 1.87964 A8 1.90950 0.00015 -0.00029 0.00054 0.00025 1.90975 A9 1.89115 -0.00005 -0.00026 0.00028 0.00002 1.89117 A10 1.89115 -0.00005 -0.00026 0.00028 0.00002 1.89117 A11 1.90950 0.00015 -0.00029 0.00054 0.00025 1.90975 A12 1.94409 -0.00030 -0.00055 -0.00009 -0.00063 1.94346 A13 1.87892 0.00000 0.00120 -0.00048 0.00072 1.87964 A14 1.91791 0.00028 0.00156 -0.00039 0.00117 1.91907 A15 1.92088 -0.00006 -0.00159 0.00013 -0.00146 1.91942 A16 2.01453 0.00019 -0.00006 0.00133 0.00129 2.01581 A17 2.17905 -0.00010 -0.00062 -0.00007 -0.00067 2.17838 A18 2.08923 -0.00008 0.00085 -0.00123 -0.00037 2.08886 A19 2.12706 -0.00012 -0.00035 -0.00051 -0.00085 2.12621 A20 2.12769 -0.00009 -0.00042 -0.00013 -0.00054 2.12715 A21 2.02842 0.00022 0.00075 0.00064 0.00139 2.02981 A22 2.12706 -0.00012 -0.00035 -0.00051 -0.00085 2.12621 A23 2.12769 -0.00009 -0.00042 -0.00013 -0.00054 2.12715 A24 2.02842 0.00022 0.00075 0.00064 0.00139 2.02981 D1 -3.05058 0.00012 0.00862 0.00034 0.00896 -3.04162 D2 -0.98435 0.00025 0.01007 -0.00040 0.00967 -0.97468 D3 1.11157 0.00018 0.01043 -0.00037 0.01007 1.12164 D4 0.12080 -0.00021 -0.00225 -0.00079 -0.00304 0.11775 D5 2.18703 -0.00008 -0.00080 -0.00154 -0.00234 2.18469 D6 -2.00023 -0.00015 -0.00044 -0.00150 -0.00194 -2.00217 D7 -3.13327 -0.00035 -0.00717 -0.00221 -0.00938 3.14054 D8 0.00391 0.00014 -0.00009 -0.00097 -0.00105 0.00286 D9 -0.02265 0.00001 0.00412 -0.00099 0.00312 -0.01953 D10 3.11453 0.00049 0.01120 0.00025 0.01145 3.12598 D11 1.02994 -0.00013 -0.00143 0.00036 -0.00107 1.02887 D12 -1.01396 -0.00018 -0.00256 0.00047 -0.00209 -1.01605 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.09770 0.00005 0.00113 -0.00011 0.00102 -1.09668 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01396 0.00018 0.00256 -0.00047 0.00209 1.01605 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09770 -0.00005 -0.00113 0.00011 -0.00102 1.09668 D19 -1.02994 0.00013 0.00143 -0.00036 0.00107 -1.02887 D20 -1.11157 -0.00018 -0.01043 0.00037 -0.01007 -1.12164 D21 2.00023 0.00015 0.00044 0.00150 0.00194 2.00217 D22 0.98435 -0.00025 -0.01007 0.00040 -0.00967 0.97468 D23 -2.18703 0.00008 0.00080 0.00154 0.00234 -2.18469 D24 3.05058 -0.00012 -0.00862 -0.00034 -0.00896 3.04162 D25 -0.12080 0.00021 0.00225 0.00079 0.00304 -0.11775 D26 0.02265 -0.00001 -0.00412 0.00099 -0.00312 0.01953 D27 -3.11453 -0.00049 -0.01120 -0.00025 -0.01145 -3.12598 D28 3.13327 0.00035 0.00717 0.00221 0.00938 -3.14054 D29 -0.00391 -0.00014 0.00009 0.00097 0.00105 -0.00286 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.008900 0.001800 NO RMS Displacement 0.003091 0.001200 NO Predicted change in Energy=-1.755214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378360 -0.227263 2.481700 2 1 0 -1.832092 -0.474595 1.536850 3 6 0 0.126595 -0.117693 2.470697 4 1 0 0.494543 0.033213 3.479956 5 1 0 0.562328 -1.038162 2.094818 6 6 0 0.601665 1.052721 1.567552 7 1 0 0.165931 1.973190 1.943431 8 1 0 0.233716 0.901815 0.558293 9 6 0 2.106619 1.162292 1.556548 10 1 0 2.560351 1.409623 2.501398 11 6 0 2.866948 0.960673 0.501361 12 1 0 2.450765 0.713154 -0.458013 13 1 0 3.936451 1.037734 0.550252 14 6 0 -2.138688 -0.025645 3.536888 15 1 0 -1.722506 0.221875 4.496262 16 1 0 -3.208191 -0.102705 3.487997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076934 0.000000 3 C 1.508978 2.199068 0.000000 4 H 2.138254 3.073558 1.084786 0.000000 5 H 2.138576 2.522337 1.085547 1.752440 0.000000 6 C 2.528740 2.873466 1.552814 2.169829 2.156699 7 H 2.741636 3.185758 2.156699 2.496479 3.041101 8 H 2.751927 2.668265 2.169829 3.059185 2.496479 9 C 3.864175 4.265352 2.528740 2.751927 2.741636 10 H 4.265352 4.875877 2.873466 2.668265 3.185758 11 C 4.832761 5.021275 3.542696 3.919249 3.441761 12 H 4.918180 4.871661 3.830068 4.449350 3.626327 13 H 5.794646 6.044551 4.420195 4.630222 4.252027 14 C 1.316119 2.072609 2.505343 2.634505 3.224941 15 H 2.092515 3.042235 2.763583 2.446176 3.546137 16 H 2.091992 2.416387 3.486534 3.705237 4.127087 6 7 8 9 10 6 C 0.000000 7 H 1.085547 0.000000 8 H 1.084786 1.752440 0.000000 9 C 1.508978 2.138576 2.138254 0.000000 10 H 2.199068 2.522337 3.073558 1.076934 0.000000 11 C 2.505343 3.224941 2.634505 1.316119 2.072609 12 H 2.763583 3.546137 2.446176 2.092515 3.042235 13 H 3.486534 4.127087 3.705237 2.091992 2.416387 14 C 3.542696 3.441761 3.919249 4.832761 5.021275 15 H 3.830068 3.626327 4.449350 4.918180 4.871661 16 H 4.420195 4.252027 4.630222 5.794646 6.044551 11 12 13 14 15 11 C 0.000000 12 H 1.074650 0.000000 13 H 1.073390 1.824613 0.000000 14 C 5.936635 6.129285 6.852597 0.000000 15 H 6.129285 6.496336 6.946971 1.074650 0.000000 16 H 6.852597 6.946971 7.808768 1.073390 1.824613 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742490 -0.694778 0.462576 2 1 0 -2.196221 -0.942109 -0.482274 3 6 0 -0.237535 -0.585207 0.451573 4 1 0 0.130414 -0.434301 1.460831 5 1 0 0.198198 -1.505676 0.075693 6 6 0 0.237535 0.585207 -0.451573 7 1 0 -0.198198 1.505676 -0.075693 8 1 0 -0.130414 0.434301 -1.460831 9 6 0 1.742490 0.694778 -0.462576 10 1 0 2.196221 0.942109 0.482274 11 6 0 2.502818 0.493159 -1.517763 12 1 0 2.086635 0.245640 -2.477138 13 1 0 3.572321 0.570219 -1.468873 14 6 0 -2.502818 -0.493159 1.517763 15 1 0 -2.086635 -0.245640 2.477138 16 1 0 -3.572321 -0.570219 1.468873 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9100493 1.3636245 1.3463822 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0875805079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000219 0.000051 0.000512 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535158 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054498 0.000007689 -0.000020778 2 1 -0.000009975 0.000026028 -0.000003074 3 6 -0.000061767 -0.000078792 0.000032956 4 1 -0.000018940 0.000041962 -0.000018127 5 1 0.000029744 0.000010704 -0.000041814 6 6 0.000061767 0.000078792 -0.000032956 7 1 -0.000029744 -0.000010704 0.000041814 8 1 0.000018940 -0.000041962 0.000018127 9 6 -0.000054498 -0.000007689 0.000020778 10 1 0.000009975 -0.000026028 0.000003074 11 6 0.000025501 0.000027745 -0.000054266 12 1 -0.000007128 -0.000036527 0.000005971 13 1 -0.000010896 0.000007491 0.000019752 14 6 -0.000025501 -0.000027745 0.000054266 15 1 0.000007128 0.000036527 -0.000005971 16 1 0.000010896 -0.000007491 -0.000019752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078792 RMS 0.000033481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039456 RMS 0.000018865 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.74D-05 DEPred=-1.76D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 4.2426D-01 9.8654D-02 Trust test= 9.90D-01 RLast= 3.29D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00239 0.01260 0.01751 Eigenvalues --- 0.02681 0.02681 0.02736 0.03819 0.04089 Eigenvalues --- 0.04353 0.05273 0.05369 0.08963 0.09168 Eigenvalues --- 0.12622 0.12707 0.14873 0.15826 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20635 0.21955 Eigenvalues --- 0.22000 0.23054 0.27381 0.28519 0.29298 Eigenvalues --- 0.36673 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37263 0.37379 Eigenvalues --- 0.53930 0.61949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.17626025D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84084 0.07973 0.07943 Iteration 1 RMS(Cart)= 0.00058761 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 0.00000 0.00004 -0.00005 -0.00001 2.03510 R2 2.85156 -0.00004 0.00000 -0.00009 -0.00009 2.85146 R3 2.48711 0.00003 0.00001 0.00003 0.00004 2.48714 R4 2.04995 -0.00002 0.00010 -0.00015 -0.00005 2.04990 R5 2.05139 0.00002 0.00008 -0.00004 0.00003 2.05142 R6 2.93439 -0.00002 -0.00025 0.00022 -0.00003 2.93436 R7 2.05139 0.00002 0.00008 -0.00004 0.00003 2.05142 R8 2.04995 -0.00002 0.00010 -0.00015 -0.00005 2.04990 R9 2.85156 -0.00004 0.00000 -0.00009 -0.00009 2.85146 R10 2.03511 0.00000 0.00004 -0.00005 -0.00001 2.03510 R11 2.48711 0.00003 0.00001 0.00003 0.00004 2.48714 R12 2.03079 0.00001 0.00004 -0.00003 0.00001 2.03080 R13 2.02841 -0.00001 -0.00001 -0.00002 -0.00002 2.02839 R14 2.03079 0.00001 0.00004 -0.00003 0.00001 2.03080 R15 2.02841 -0.00001 -0.00001 -0.00002 -0.00002 2.02839 A1 2.01581 0.00001 -0.00021 0.00030 0.00009 2.01591 A2 2.08886 -0.00001 0.00020 -0.00026 -0.00006 2.08880 A3 2.17838 0.00000 0.00000 -0.00004 -0.00004 2.17834 A4 1.91942 0.00000 -0.00003 -0.00011 -0.00014 1.91928 A5 1.91907 0.00003 0.00007 0.00028 0.00035 1.91942 A6 1.94346 0.00000 0.00001 -0.00007 -0.00006 1.94340 A7 1.87964 0.00002 0.00008 0.00023 0.00032 1.87996 A8 1.90975 -0.00002 -0.00009 -0.00017 -0.00026 1.90949 A9 1.89117 -0.00003 -0.00005 -0.00015 -0.00019 1.89098 A10 1.89117 -0.00003 -0.00005 -0.00015 -0.00019 1.89098 A11 1.90975 -0.00002 -0.00009 -0.00017 -0.00026 1.90949 A12 1.94346 0.00000 0.00001 -0.00007 -0.00006 1.94340 A13 1.87964 0.00002 0.00008 0.00023 0.00032 1.87996 A14 1.91907 0.00003 0.00007 0.00028 0.00035 1.91942 A15 1.91942 0.00000 -0.00003 -0.00011 -0.00014 1.91928 A16 2.01581 0.00001 -0.00021 0.00030 0.00009 2.01591 A17 2.17838 0.00000 0.00000 -0.00004 -0.00004 2.17834 A18 2.08886 -0.00001 0.00020 -0.00026 -0.00006 2.08880 A19 2.12621 0.00000 0.00008 -0.00008 0.00000 2.12621 A20 2.12715 -0.00002 0.00002 -0.00016 -0.00014 2.12701 A21 2.02981 0.00002 -0.00010 0.00024 0.00015 2.02996 A22 2.12621 0.00000 0.00008 -0.00008 0.00000 2.12621 A23 2.12715 -0.00002 0.00002 -0.00016 -0.00014 2.12701 A24 2.02981 0.00002 -0.00010 0.00024 0.00015 2.02996 D1 -3.04162 -0.00003 0.00000 0.00017 0.00017 -3.04145 D2 -0.97468 0.00002 0.00013 0.00056 0.00069 -0.97400 D3 1.12164 0.00000 0.00012 0.00051 0.00063 1.12227 D4 0.11775 -0.00002 0.00011 0.00032 0.00044 0.11819 D5 2.18469 0.00003 0.00024 0.00071 0.00095 2.18564 D6 -2.00217 0.00001 0.00024 0.00066 0.00090 -2.00127 D7 3.14054 0.00003 0.00030 0.00076 0.00106 -3.14159 D8 0.00286 0.00001 0.00015 0.00016 0.00031 0.00317 D9 -0.01953 0.00003 0.00019 0.00060 0.00079 -0.01874 D10 3.12598 0.00000 0.00003 0.00000 0.00004 3.12601 D11 1.02887 -0.00002 -0.00007 -0.00020 -0.00027 1.02860 D12 -1.01605 -0.00002 -0.00009 -0.00030 -0.00039 -1.01644 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09668 0.00000 0.00003 0.00010 0.00013 -1.09655 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01605 0.00002 0.00009 0.00030 0.00039 1.01644 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09668 0.00000 -0.00003 -0.00010 -0.00013 1.09655 D19 -1.02887 0.00002 0.00007 0.00020 0.00027 -1.02860 D20 -1.12164 0.00000 -0.00012 -0.00051 -0.00063 -1.12227 D21 2.00217 -0.00001 -0.00024 -0.00066 -0.00090 2.00127 D22 0.97468 -0.00002 -0.00013 -0.00056 -0.00069 0.97400 D23 -2.18469 -0.00003 -0.00024 -0.00071 -0.00095 -2.18564 D24 3.04162 0.00003 0.00000 -0.00017 -0.00017 3.04145 D25 -0.11775 0.00002 -0.00011 -0.00032 -0.00044 -0.11819 D26 0.01953 -0.00003 -0.00019 -0.00060 -0.00079 0.01874 D27 -3.12598 0.00000 -0.00003 0.00000 -0.00004 -3.12601 D28 -3.14054 -0.00003 -0.00030 -0.00076 -0.00106 3.14159 D29 -0.00286 -0.00001 -0.00015 -0.00016 -0.00031 -0.00317 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002026 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.689539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378197 -0.227533 2.481539 2 1 0 -1.832101 -0.474909 1.536788 3 6 0 0.126707 -0.117960 2.470394 4 1 0 0.494608 0.032818 3.479659 5 1 0 0.562740 -1.038060 2.093905 6 6 0 0.601553 1.052988 1.567855 7 1 0 0.165519 1.973088 1.944343 8 1 0 0.233651 0.902210 0.558590 9 6 0 2.106456 1.162561 1.556710 10 1 0 2.560360 1.409937 2.501461 11 6 0 2.866680 0.960602 0.501489 12 1 0 2.450430 0.712081 -0.457600 13 1 0 3.936166 1.037741 0.550379 14 6 0 -2.138421 -0.025574 3.536759 15 1 0 -1.722171 0.222947 4.495849 16 1 0 -3.207907 -0.102713 3.487870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.508928 2.199082 0.000000 4 H 2.138089 3.073453 1.084759 0.000000 5 H 2.138797 2.522456 1.085566 1.752637 0.000000 6 C 2.528628 2.873692 1.552796 2.169603 2.156553 7 H 2.741236 3.185793 2.156553 2.496026 3.040916 8 H 2.751746 2.668457 2.169603 3.058854 2.496026 9 C 3.863998 4.265435 2.528628 2.751746 2.741236 10 H 4.265435 4.876162 2.873692 2.668457 3.185793 11 C 4.832312 5.021064 3.542222 3.918801 3.440724 12 H 4.917296 4.870996 3.829074 4.448443 3.624438 13 H 5.794200 6.044338 4.419738 4.629781 4.251050 14 C 1.316138 2.072587 2.505289 2.634296 3.225404 15 H 2.092533 3.042224 2.763519 2.445997 3.546871 16 H 2.091918 2.416214 3.486422 3.705004 4.127444 6 7 8 9 10 6 C 0.000000 7 H 1.085566 0.000000 8 H 1.084759 1.752637 0.000000 9 C 1.508928 2.138797 2.138089 0.000000 10 H 2.199082 2.522456 3.073453 1.076930 0.000000 11 C 2.505289 3.225404 2.634296 1.316138 2.072587 12 H 2.763519 3.546871 2.445997 2.092533 3.042224 13 H 3.486422 4.127444 3.705004 2.091918 2.416214 14 C 3.542222 3.440724 3.918801 4.832312 5.021064 15 H 3.829074 3.624438 4.448443 4.917296 4.870996 16 H 4.419738 4.251050 4.629781 5.794200 6.044338 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073378 1.824688 0.000000 14 C 5.936030 6.128344 6.851986 0.000000 15 H 6.128344 6.495114 6.946035 1.074653 0.000000 16 H 6.851986 6.946035 7.808154 1.073378 1.824688 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742326 -0.695047 0.462414 2 1 0 -2.196231 -0.942423 -0.482336 3 6 0 -0.237423 -0.585474 0.451269 4 1 0 0.130479 -0.434696 1.460535 5 1 0 0.198611 -1.505574 0.074781 6 6 0 0.237423 0.585474 -0.451269 7 1 0 -0.198611 1.505574 -0.074781 8 1 0 -0.130479 0.434696 -1.460535 9 6 0 1.742326 0.695047 -0.462414 10 1 0 2.196231 0.942423 0.482336 11 6 0 2.502551 0.493088 -1.517635 12 1 0 2.086301 0.244567 -2.476724 13 1 0 3.572036 0.570227 -1.468746 14 6 0 -2.502551 -0.493088 1.517635 15 1 0 -2.086301 -0.244567 2.476724 16 1 0 -3.572036 -0.570227 1.468746 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9049011 1.3638682 1.3466460 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0950651024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000001 -0.000008 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535283 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027741 -0.000011597 -0.000011817 2 1 -0.000004740 -0.000007055 -0.000000701 3 6 -0.000034552 -0.000028183 0.000033779 4 1 0.000003634 0.000000620 0.000001670 5 1 -0.000004338 0.000006806 -0.000000905 6 6 0.000034552 0.000028183 -0.000033779 7 1 0.000004338 -0.000006806 0.000000905 8 1 -0.000003634 -0.000000620 -0.000001670 9 6 -0.000027741 0.000011597 0.000011817 10 1 0.000004740 0.000007055 0.000000701 11 6 0.000007581 -0.000022678 -0.000006804 12 1 -0.000000969 0.000014571 -0.000004954 13 1 -0.000001342 -0.000001221 0.000002964 14 6 -0.000007581 0.000022678 0.000006804 15 1 0.000000969 -0.000014571 0.000004954 16 1 0.000001342 0.000001221 -0.000002964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034552 RMS 0.000014714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045956 RMS 0.000007729 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.25D-07 DEPred=-1.69D-07 R= 7.39D-01 Trust test= 7.39D-01 RLast= 3.26D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00242 0.01260 0.01743 Eigenvalues --- 0.02681 0.02681 0.03206 0.04090 0.04342 Eigenvalues --- 0.04482 0.05263 0.05370 0.08830 0.08961 Eigenvalues --- 0.12621 0.12709 0.14779 0.15728 0.15998 Eigenvalues --- 0.16000 0.16000 0.16056 0.20515 0.21955 Eigenvalues --- 0.22000 0.23100 0.26634 0.28519 0.30303 Eigenvalues --- 0.36747 0.37204 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37307 0.37668 Eigenvalues --- 0.53930 0.61581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.72891326D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89207 0.12875 -0.00919 -0.01164 Iteration 1 RMS(Cart)= 0.00010778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03510 0.00000 0.00000 0.00002 0.00001 2.03511 R2 2.85146 -0.00002 0.00001 -0.00008 -0.00007 2.85139 R3 2.48714 0.00001 0.00000 0.00003 0.00003 2.48717 R4 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R5 2.05142 -0.00001 -0.00001 0.00000 -0.00001 2.05141 R6 2.93436 0.00005 0.00004 0.00010 0.00014 2.93450 R7 2.05142 -0.00001 -0.00001 0.00000 -0.00001 2.05141 R8 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R9 2.85146 -0.00002 0.00001 -0.00008 -0.00007 2.85139 R10 2.03510 0.00000 0.00000 0.00002 0.00001 2.03511 R11 2.48714 0.00001 0.00000 0.00003 0.00003 2.48717 R12 2.03080 0.00000 -0.00001 0.00001 0.00001 2.03081 R13 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R14 2.03080 0.00000 -0.00001 0.00001 0.00001 2.03081 R15 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 A1 2.01591 0.00000 0.00002 0.00001 0.00003 2.01594 A2 2.08880 0.00000 -0.00002 0.00000 -0.00003 2.08877 A3 2.17834 0.00000 0.00001 -0.00001 -0.00001 2.17834 A4 1.91928 0.00000 0.00002 0.00001 0.00004 1.91932 A5 1.91942 0.00000 -0.00005 0.00006 0.00001 1.91943 A6 1.94340 0.00000 0.00001 -0.00001 0.00000 1.94339 A7 1.87996 0.00000 -0.00005 0.00009 0.00004 1.88000 A8 1.90949 0.00000 0.00004 -0.00006 -0.00002 1.90947 A9 1.89098 0.00000 0.00003 -0.00009 -0.00006 1.89092 A10 1.89098 0.00000 0.00003 -0.00009 -0.00006 1.89092 A11 1.90949 0.00000 0.00004 -0.00006 -0.00002 1.90947 A12 1.94340 0.00000 0.00001 -0.00001 0.00000 1.94339 A13 1.87996 0.00000 -0.00005 0.00009 0.00004 1.88000 A14 1.91942 0.00000 -0.00005 0.00006 0.00001 1.91943 A15 1.91928 0.00000 0.00002 0.00001 0.00004 1.91932 A16 2.01591 0.00000 0.00002 0.00001 0.00003 2.01594 A17 2.17834 0.00000 0.00001 -0.00001 -0.00001 2.17834 A18 2.08880 0.00000 -0.00002 0.00000 -0.00003 2.08877 A19 2.12621 0.00000 -0.00001 0.00003 0.00002 2.12623 A20 2.12701 0.00000 0.00001 -0.00005 -0.00004 2.12698 A21 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 A22 2.12621 0.00000 -0.00001 0.00003 0.00002 2.12623 A23 2.12701 0.00000 0.00001 -0.00005 -0.00004 2.12698 A24 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 D1 -3.04145 0.00000 -0.00004 -0.00009 -0.00013 -3.04159 D2 -0.97400 0.00000 -0.00012 0.00006 -0.00005 -0.97405 D3 1.12227 0.00000 -0.00011 -0.00002 -0.00013 1.12214 D4 0.11819 0.00000 -0.00006 0.00002 -0.00004 0.11815 D5 2.18564 0.00000 -0.00013 0.00017 0.00004 2.18569 D6 -2.00127 0.00000 -0.00013 0.00009 -0.00003 -2.00130 D7 -3.14159 -0.00001 -0.00014 -0.00015 -0.00028 3.14131 D8 0.00317 0.00000 -0.00005 0.00008 0.00002 0.00319 D9 -0.01874 -0.00001 -0.00012 -0.00026 -0.00038 -0.01913 D10 3.12601 0.00000 -0.00004 -0.00004 -0.00008 3.12594 D11 1.02860 0.00000 0.00004 -0.00001 0.00003 1.02863 D12 -1.01644 0.00000 0.00006 -0.00003 0.00003 -1.01641 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09655 0.00000 -0.00002 0.00002 0.00000 -1.09655 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01644 0.00000 -0.00006 0.00003 -0.00003 1.01641 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09655 0.00000 0.00002 -0.00002 0.00000 1.09655 D19 -1.02860 0.00000 -0.00004 0.00001 -0.00003 -1.02863 D20 -1.12227 0.00000 0.00011 0.00002 0.00013 -1.12214 D21 2.00127 0.00000 0.00013 -0.00009 0.00003 2.00130 D22 0.97400 0.00000 0.00012 -0.00006 0.00005 0.97405 D23 -2.18564 0.00000 0.00013 -0.00017 -0.00004 -2.18569 D24 3.04145 0.00000 0.00004 0.00009 0.00013 3.04159 D25 -0.11819 0.00000 0.00006 -0.00002 0.00004 -0.11815 D26 0.01874 0.00001 0.00012 0.00026 0.00038 0.01913 D27 -3.12601 0.00000 0.00004 0.00004 0.00008 -3.12594 D28 3.14159 0.00001 0.00014 0.00015 0.00028 -3.14131 D29 -0.00317 0.00000 0.00005 -0.00008 -0.00002 -0.00319 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.489390D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0848 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5528 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5029 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6792 -DE/DX = 0.0 ! ! A3 A(3,1,14) 124.8099 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9666 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9748 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3484 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.7137 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.4056 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.3451 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.3451 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.4056 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3484 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.7137 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.9748 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.9666 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5029 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.8099 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6792 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8227 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8689 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3081 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.8689 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3081 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -174.2624 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -55.8059 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 64.3016 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 6.7716 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) 125.2282 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -114.6644 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 180.0003 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 0.1817 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -1.0739 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 179.1075 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 58.9346 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -58.2377 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -62.8277 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 58.2377 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 62.8277 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -58.9346 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -64.3016 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 114.6644 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 55.8059 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) -125.2282 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 174.2624 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) -6.7716 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 1.0739 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -179.1075 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -180.0003 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378197 -0.227533 2.481539 2 1 0 -1.832101 -0.474909 1.536788 3 6 0 0.126707 -0.117960 2.470394 4 1 0 0.494608 0.032818 3.479659 5 1 0 0.562740 -1.038060 2.093905 6 6 0 0.601553 1.052988 1.567855 7 1 0 0.165519 1.973088 1.944343 8 1 0 0.233651 0.902210 0.558590 9 6 0 2.106456 1.162561 1.556710 10 1 0 2.560360 1.409937 2.501461 11 6 0 2.866680 0.960602 0.501489 12 1 0 2.450430 0.712081 -0.457600 13 1 0 3.936166 1.037741 0.550379 14 6 0 -2.138421 -0.025574 3.536759 15 1 0 -1.722171 0.222947 4.495849 16 1 0 -3.207907 -0.102713 3.487870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.508928 2.199082 0.000000 4 H 2.138089 3.073453 1.084759 0.000000 5 H 2.138797 2.522456 1.085566 1.752637 0.000000 6 C 2.528628 2.873692 1.552796 2.169603 2.156553 7 H 2.741236 3.185793 2.156553 2.496026 3.040916 8 H 2.751746 2.668457 2.169603 3.058854 2.496026 9 C 3.863998 4.265435 2.528628 2.751746 2.741236 10 H 4.265435 4.876162 2.873692 2.668457 3.185793 11 C 4.832312 5.021064 3.542222 3.918801 3.440724 12 H 4.917296 4.870996 3.829074 4.448443 3.624438 13 H 5.794200 6.044338 4.419738 4.629781 4.251050 14 C 1.316138 2.072587 2.505289 2.634296 3.225404 15 H 2.092533 3.042224 2.763519 2.445997 3.546871 16 H 2.091918 2.416214 3.486422 3.705004 4.127444 6 7 8 9 10 6 C 0.000000 7 H 1.085566 0.000000 8 H 1.084759 1.752637 0.000000 9 C 1.508928 2.138797 2.138089 0.000000 10 H 2.199082 2.522456 3.073453 1.076930 0.000000 11 C 2.505289 3.225404 2.634296 1.316138 2.072587 12 H 2.763519 3.546871 2.445997 2.092533 3.042224 13 H 3.486422 4.127444 3.705004 2.091918 2.416214 14 C 3.542222 3.440724 3.918801 4.832312 5.021064 15 H 3.829074 3.624438 4.448443 4.917296 4.870996 16 H 4.419738 4.251050 4.629781 5.794200 6.044338 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073378 1.824688 0.000000 14 C 5.936030 6.128344 6.851986 0.000000 15 H 6.128344 6.495114 6.946035 1.074653 0.000000 16 H 6.851986 6.946035 7.808154 1.073378 1.824688 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742326 -0.695047 0.462414 2 1 0 -2.196231 -0.942423 -0.482336 3 6 0 -0.237423 -0.585474 0.451269 4 1 0 0.130479 -0.434696 1.460535 5 1 0 0.198611 -1.505574 0.074781 6 6 0 0.237423 0.585474 -0.451269 7 1 0 -0.198611 1.505574 -0.074781 8 1 0 -0.130479 0.434696 -1.460535 9 6 0 1.742326 0.695047 -0.462414 10 1 0 2.196231 0.942423 0.482336 11 6 0 2.502551 0.493088 -1.517635 12 1 0 2.086301 0.244567 -2.476724 13 1 0 3.572036 0.570227 -1.468746 14 6 0 -2.502551 -0.493088 1.517635 15 1 0 -2.086301 -0.244567 2.476724 16 1 0 -3.572036 -0.570227 1.468746 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9049011 1.3638682 1.3466460 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97644 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52798 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34211 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90358 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98692 0.99996 1.01562 1.01845 Alpha virt. eigenvalues -- 1.09458 1.10510 1.11893 1.12370 1.12459 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27299 1.30307 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39496 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62115 1.66275 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81099 1.98569 2.16366 2.22786 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268819 0.398236 0.273848 -0.049632 -0.045503 -0.082173 2 H 0.398236 0.459313 -0.040152 0.002211 -0.000553 -0.000137 3 C 0.273848 -0.040152 5.462959 0.391652 0.382659 0.234560 4 H -0.049632 0.002211 0.391652 0.499283 -0.022577 -0.043507 5 H -0.045503 -0.000553 0.382659 -0.022577 0.500975 -0.049127 6 C -0.082173 -0.000137 0.234560 -0.043507 -0.049127 5.462959 7 H 0.000960 0.000209 -0.049127 -0.001046 0.003367 0.382659 8 H -0.000106 0.001403 -0.043507 0.002814 -0.001046 0.391652 9 C 0.004460 -0.000033 -0.082173 -0.000106 0.000960 0.273848 10 H -0.000033 0.000000 -0.000137 0.001403 0.000209 -0.040152 11 C -0.000055 0.000002 0.000763 0.000182 0.000918 -0.080083 12 H -0.000001 0.000000 0.000056 0.000003 0.000062 -0.001950 13 H 0.000001 0.000000 -0.000070 0.000000 -0.000010 0.002627 14 C 0.544575 -0.040981 -0.080083 0.001785 0.000950 0.000763 15 H -0.054806 0.002310 -0.001950 0.002262 0.000057 0.000056 16 H -0.051138 -0.002115 0.002627 0.000055 -0.000059 -0.000070 7 8 9 10 11 12 1 C 0.000960 -0.000106 0.004460 -0.000033 -0.000055 -0.000001 2 H 0.000209 0.001403 -0.000033 0.000000 0.000002 0.000000 3 C -0.049127 -0.043507 -0.082173 -0.000137 0.000763 0.000056 4 H -0.001046 0.002814 -0.000106 0.001403 0.000182 0.000003 5 H 0.003367 -0.001046 0.000960 0.000209 0.000918 0.000062 6 C 0.382659 0.391652 0.273848 -0.040152 -0.080083 -0.001950 7 H 0.500975 -0.022577 -0.045503 -0.000553 0.000950 0.000057 8 H -0.022577 0.499283 -0.049632 0.002211 0.001785 0.002262 9 C -0.045503 -0.049632 5.268819 0.398236 0.544575 -0.054806 10 H -0.000553 0.002211 0.398236 0.459313 -0.040981 0.002310 11 C 0.000950 0.001785 0.544575 -0.040981 5.195542 0.399802 12 H 0.000057 0.002262 -0.054806 0.002310 0.399802 0.469535 13 H -0.000059 0.000055 -0.051138 -0.002115 0.396009 -0.021669 14 C 0.000918 0.000182 -0.000055 0.000002 0.000000 0.000000 15 H 0.000062 0.000003 -0.000001 0.000000 0.000000 0.000000 16 H -0.000010 0.000000 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000001 0.544575 -0.054806 -0.051138 2 H 0.000000 -0.040981 0.002310 -0.002115 3 C -0.000070 -0.080083 -0.001950 0.002627 4 H 0.000000 0.001785 0.002262 0.000055 5 H -0.000010 0.000950 0.000057 -0.000059 6 C 0.002627 0.000763 0.000056 -0.000070 7 H -0.000059 0.000918 0.000062 -0.000010 8 H 0.000055 0.000182 0.000003 0.000000 9 C -0.051138 -0.000055 -0.000001 0.000001 10 H -0.002115 0.000002 0.000000 0.000000 11 C 0.396009 0.000000 0.000000 0.000000 12 H -0.021669 0.000000 0.000000 0.000000 13 H 0.466147 0.000000 0.000000 0.000000 14 C 0.000000 5.195542 0.399802 0.396009 15 H 0.000000 0.399802 0.469535 -0.021669 16 H 0.000000 0.396009 -0.021669 0.466147 Mulliken charges: 1 1 C -0.207452 2 H 0.220287 3 C -0.451925 4 H 0.215218 5 H 0.228719 6 C -0.451925 7 H 0.228719 8 H 0.215218 9 C -0.207452 10 H 0.220287 11 C -0.419408 12 H 0.204340 13 H 0.210222 14 C -0.419408 15 H 0.204340 16 H 0.210222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012836 3 C -0.007989 6 C -0.007989 9 C 0.012836 11 C -0.004846 14 C -0.004846 Electronic spatial extent (au): = 910.2617 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= -37.9821 YY= -42.2254 ZZ= -36.9797 XY= 0.0322 XZ= 0.6883 YZ= 1.7879 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0803 YY= -3.1630 ZZ= 2.0827 XY= 0.0322 XZ= 0.6883 YZ= 1.7879 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= -757.9157 YYYY= -149.8236 ZZZZ= -282.1026 XXXY= -87.5649 XXXZ= 174.5729 YYYX= -114.9998 YYYZ= 59.9686 ZZZX= 180.6901 ZZZY= 54.9329 XXYY= -178.3653 XXZZ= -177.7494 YYZZ= -83.0572 XXYZ= 21.3447 YYXZ= 75.7034 ZZXY= -36.7536 N-N= 2.130950651024D+02 E-N=-9.643651201465D+02 KE= 2.312829194344D+02 Symmetry AG KE= 1.171601470988D+02 Symmetry AU KE= 1.141227723356D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RHF|3-21G|C6H10|NK2413|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.3781968467,-0.2275332201,2.4815386537|H,-1.83210 12532,-0.4749085597,1.5367879485|C,0.1267065918,-0.1179601102,2.470393 6803|H,0.4946081597,0.0328181213,3.4796590042|H,0.562740464,-1.0380602 829,2.0939053446|C,0.6015525921,1.0529883032,1.5678549227|H,0.16551871 99,1.9730884759,1.9443432584|H,0.2336510242,0.9022100717,0.5585895988| C,2.1064560306,1.1625614131,1.5567099494|H,2.5603604371,1.4099367527,2 .5014606546|C,2.866680261,0.9606024342,0.5014892639|H,2.4504304272,0.7 120814072,-0.4576000854|H,3.9361659582,1.0377411451,0.5503787168|C,-2. 1384210771,-0.0255742411,3.5367593391|H,-1.7221712433,0.2229467858,4.4 958486884|H,-3.2079067743,-0.1027129521,3.4878698862||Version=EM64W-G0 9RevD.01|State=1-AG|HF=-231.6925353|RMSD=2.423e-009|RMSF=1.471e-005|Di pole=0.,0.,0.|Quadrupole=0.8031398,-2.3515953,1.5484555,0.0239753,0.51 17227,1.3292648|PG=CI [X(C6H10)]||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 15:05:17 2016.