Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5456. 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 26-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 4 t.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 -4.34558 0.99018 -0.38463 C -3.23514 1.1901 0.36605 H -5.16054 1.68129 -0.329 H -4.40736 0.14121 -1.03296 H -3.17336 2.03907 1.01439 C 0.35372 -1.13361 -0.33775 C 0.43197 -0.05836 0.48339 H 1.16868 -1.82473 -0.39338 H -0.52303 -1.29147 -0.93045 H 1.30872 0.09949 1.07609 C -2.0622 0.19542 0.28599 C -0.74097 0.93633 0.56346 H -2.19838 -0.57604 1.01483 H -2.02906 -0.23903 -0.69128 H -0.60479 1.70778 -0.16539 H -0.77411 1.37078 1.54073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3552 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,12) 1.54 estimate D2E/DX2 ! ! R11 R(11,12) 1.54 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.07 estimate D2E/DX2 ! ! R15 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A8 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A9 A(8,6,9) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A12 A(10,7,12) 120.0 estimate D2E/DX2 ! ! A13 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A14 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A15 A(2,11,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,11) 109.4712 estimate D2E/DX2 ! ! A20 A(7,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(7,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(11,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(11,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,11) 179.9999 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,11) 0.0001 estimate D2E/DX2 ! ! D5 D(1,2,11,12) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,11,13) -90.0 estimate D2E/DX2 ! ! D7 D(1,2,11,14) 30.0 estimate D2E/DX2 ! ! D8 D(5,2,11,12) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,11,13) 90.0 estimate D2E/DX2 ! ! D10 D(5,2,11,14) -150.0 estimate D2E/DX2 ! ! D11 D(8,6,7,10) -0.0001 estimate D2E/DX2 ! ! D12 D(8,6,7,12) 179.9999 estimate D2E/DX2 ! ! D13 D(9,6,7,10) 179.9999 estimate D2E/DX2 ! ! D14 D(9,6,7,12) -0.0001 estimate D2E/DX2 ! ! D15 D(6,7,12,11) 30.0 estimate D2E/DX2 ! ! D16 D(6,7,12,15) -90.0 estimate D2E/DX2 ! ! D17 D(6,7,12,16) 150.0 estimate D2E/DX2 ! ! D18 D(10,7,12,11) -150.0 estimate D2E/DX2 ! ! D19 D(10,7,12,15) 90.0 estimate D2E/DX2 ! ! D20 D(10,7,12,16) -30.0 estimate D2E/DX2 ! ! D21 D(2,11,12,7) 180.0 estimate D2E/DX2 ! ! D22 D(2,11,12,15) -60.0 estimate D2E/DX2 ! ! D23 D(2,11,12,16) 60.0 estimate D2E/DX2 ! ! D24 D(13,11,12,7) 60.0 estimate D2E/DX2 ! ! D25 D(13,11,12,15) 180.0 estimate D2E/DX2 ! ! D26 D(13,11,12,16) -60.0 estimate D2E/DX2 ! ! D27 D(14,11,12,7) -60.0 estimate D2E/DX2 ! ! D28 D(14,11,12,15) 60.0 estimate D2E/DX2 ! ! D29 D(14,11,12,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.345578 0.990176 -0.384629 2 6 0 -3.235140 1.190105 0.366053 3 1 0 -5.160542 1.681290 -0.328997 4 1 0 -4.407363 0.141207 -1.032961 5 1 0 -3.173356 2.039073 1.014386 6 6 0 0.353719 -1.133614 -0.337749 7 6 0 0.431971 -0.058360 0.483392 8 1 0 1.168683 -1.824727 -0.393381 9 1 0 -0.523029 -1.291468 -0.930450 10 1 0 1.308719 0.099494 1.076094 11 6 0 -2.062201 0.195417 0.285985 12 6 0 -0.740968 0.936328 0.563460 13 1 0 -2.198381 -0.576035 1.014832 14 1 0 -2.029058 -0.239035 -0.691283 15 1 0 -0.604788 1.707780 -0.165387 16 1 0 -0.774112 1.370780 1.540728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 5.157138 4.333003 6.191190 4.977588 4.932997 7 C 4.967682 3.875582 5.912915 5.075264 4.204707 8 H 6.191190 5.390697 7.235703 5.946953 5.980306 9 H 4.485053 3.898034 5.541260 4.141390 4.679649 10 H 5.907461 4.726546 6.806445 6.092901 4.884134 11 C 2.509019 1.540000 3.490808 2.691159 2.272510 12 C 3.727598 2.514809 4.569911 4.077159 2.708485 13 H 3.003658 2.148263 3.959267 3.096367 2.790944 14 H 2.640315 2.148263 3.691219 2.432625 3.067328 15 H 3.815302 2.732978 4.558768 4.203143 2.845902 16 H 4.075197 2.732978 4.778395 4.619117 2.545589 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 1.070000 2.105120 1.853294 0.000000 10 H 2.105120 1.070000 2.425200 3.052261 0.000000 11 C 2.827019 2.514809 3.870547 2.461624 3.463607 12 C 2.509019 1.540000 3.490808 2.691159 2.272510 13 H 2.941697 2.732978 3.857385 2.665102 3.572092 14 H 2.569607 2.732978 3.581719 1.852819 3.791962 15 H 3.003658 2.148263 3.959267 3.096368 2.790944 16 H 3.327561 2.148263 4.210284 3.641061 2.483995 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 H 1.070000 2.148263 0.000000 14 H 1.070000 2.148263 1.747303 0.000000 15 H 2.148263 1.070000 3.024610 2.468846 0.000000 16 H 2.148263 1.070000 2.468846 3.024610 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815414 0.501767 -0.137795 2 6 0 1.805857 -0.369396 0.103939 3 1 0 3.813678 0.140270 -0.270797 4 1 0 2.614248 1.551093 -0.195652 5 1 0 2.007024 -1.418722 0.161798 6 6 0 -2.323172 0.933132 -0.067649 7 6 0 -2.068387 -0.395883 0.005631 8 1 0 -3.321436 1.294629 0.065352 9 1 0 -1.526075 1.620961 -0.258510 10 1 0 -2.865484 -1.083712 0.196493 11 6 0 0.369104 0.150889 0.295363 12 6 0 -0.631633 -0.916169 -0.185793 13 1 0 0.199628 0.357376 1.331481 14 1 0 0.235635 1.047296 -0.273442 15 1 0 -0.462157 -1.122656 -1.221911 16 1 0 -0.498164 -1.812576 0.383013 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617420 1.6285621 1.4529472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3561397501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Keep R1 ints in memory in canonical form, NReq=4722648. 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) = -231.676245361 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17837 -11.17684 -11.16662 -11.16483 -11.15942 Alpha occ. eigenvalues -- -11.15938 -1.09753 -1.04007 -0.96518 -0.87011 Alpha occ. eigenvalues -- -0.76562 -0.74681 -0.65289 -0.64340 -0.60508 Alpha occ. eigenvalues -- -0.58615 -0.55444 -0.52287 -0.50696 -0.48367 Alpha occ. eigenvalues -- -0.45820 -0.35381 -0.35253 Alpha virt. eigenvalues -- 0.17755 0.18248 0.28206 0.28798 0.30183 Alpha virt. eigenvalues -- 0.32502 0.33648 0.34346 0.36789 0.38164 Alpha virt. eigenvalues -- 0.39602 0.43018 0.43589 0.49323 0.53074 Alpha virt. eigenvalues -- 0.57775 0.58397 0.89457 0.90030 0.94079 Alpha virt. eigenvalues -- 0.96793 0.98405 0.99378 1.01581 1.05699 Alpha virt. eigenvalues -- 1.08613 1.09675 1.10087 1.10208 1.13050 Alpha virt. eigenvalues -- 1.20055 1.22870 1.27067 1.32608 1.33645 Alpha virt. eigenvalues -- 1.37586 1.38703 1.40435 1.40699 1.44927 Alpha virt. eigenvalues -- 1.46175 1.49151 1.61728 1.65024 1.69304 Alpha virt. eigenvalues -- 1.74980 1.80050 2.02140 2.04242 2.17766 Alpha virt. eigenvalues -- 2.59994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213097 0.540816 0.393539 0.400207 -0.038837 -0.000002 2 C 0.540816 5.282018 -0.051050 -0.054140 0.398150 0.000239 3 H 0.393539 -0.051050 0.465518 -0.019014 -0.001299 0.000000 4 H 0.400207 -0.054140 -0.019014 0.464062 0.001989 -0.000002 5 H -0.038837 0.398150 -0.001299 0.001989 0.447660 -0.000005 6 C -0.000002 0.000239 0.000000 -0.000002 -0.000005 5.243623 7 C -0.000078 0.004778 0.000000 0.000000 0.000019 0.533238 8 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.394601 9 H -0.000015 0.000127 0.000000 -0.000001 -0.000002 0.399570 10 H 0.000000 -0.000029 0.000000 0.000000 -0.000001 -0.039961 11 C -0.085174 0.272978 0.002684 -0.001527 -0.032511 -0.015879 12 C 0.003020 -0.080681 -0.000074 0.000019 -0.002372 -0.084850 13 H -0.001390 -0.043892 -0.000057 0.000269 0.001033 0.001930 14 H 0.000597 -0.047217 0.000054 0.001609 0.001719 -0.002806 15 H 0.000115 0.001235 -0.000003 0.000008 0.000510 -0.000711 16 H 0.000077 -0.002211 0.000000 0.000001 0.001590 0.002799 7 8 9 10 11 12 1 C -0.000078 0.000000 -0.000015 0.000000 -0.085174 0.003020 2 C 0.004778 -0.000001 0.000127 -0.000029 0.272978 -0.080681 3 H 0.000000 0.000000 0.000000 0.000000 0.002684 -0.000074 4 H 0.000000 0.000000 -0.000001 0.000000 -0.001527 0.000019 5 H 0.000019 0.000000 -0.000002 -0.000001 -0.032511 -0.002372 6 C 0.533238 0.394601 0.399570 -0.039961 -0.015879 -0.084850 7 C 5.278377 -0.048936 -0.054195 0.402341 -0.076445 0.275070 8 H -0.048936 0.459017 -0.018608 -0.001482 0.000206 0.002516 9 H -0.054195 -0.018608 0.461821 0.001874 -0.001484 -0.001725 10 H 0.402341 -0.001482 0.001874 0.442808 0.002041 -0.031009 11 C -0.076445 0.000206 -0.001484 0.002041 5.455602 0.245633 12 C 0.275070 0.002516 -0.001725 -0.031009 0.245633 5.450774 13 H 0.000536 -0.000050 -0.000320 0.000006 0.383802 -0.047112 14 H -0.002129 0.000034 0.002135 -0.000009 0.391769 -0.043397 15 H -0.042273 -0.000065 0.000158 0.000663 -0.045344 0.382919 16 H -0.045000 -0.000041 0.000043 -0.001683 -0.043204 0.387801 13 14 15 16 1 C -0.001390 0.000597 0.000115 0.000077 2 C -0.043892 -0.047217 0.001235 -0.002211 3 H -0.000057 0.000054 -0.000003 0.000000 4 H 0.000269 0.001609 0.000008 0.000001 5 H 0.001033 0.001719 0.000510 0.001590 6 C 0.001930 -0.002806 -0.000711 0.002799 7 C 0.000536 -0.002129 -0.042273 -0.045000 8 H -0.000050 0.000034 -0.000065 -0.000041 9 H -0.000320 0.002135 0.000158 0.000043 10 H 0.000006 -0.000009 0.000663 -0.001683 11 C 0.383802 0.391769 -0.045344 -0.043204 12 C -0.047112 -0.043397 0.382919 0.387801 13 H 0.485281 -0.022736 0.003203 -0.001900 14 H -0.022736 0.489771 -0.001703 0.003123 15 H 0.003203 -0.001703 0.487066 -0.024714 16 H -0.001900 0.003123 -0.024714 0.505426 Mulliken charges: 1 1 C -0.425973 2 C -0.221119 3 H 0.209702 4 H 0.206520 5 H 0.222356 6 C -0.431784 7 C -0.225304 8 H 0.212809 9 H 0.210621 10 H 0.224441 11 C -0.453147 12 C -0.456533 13 H 0.241396 14 H 0.229186 15 H 0.238935 16 H 0.217894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009752 2 C 0.001237 6 C -0.008354 7 C -0.000862 11 C 0.017435 12 C 0.000296 Electronic spatial extent (au): = 836.7663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1241 Y= -0.3025 Z= 0.0424 Tot= 0.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5785 YY= -36.2312 ZZ= -42.2352 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4365 YY= 2.7837 ZZ= -3.2202 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8543 YYY= 0.4378 ZZZ= 0.5592 XYY= 0.3133 XXY= -1.8979 XXZ= 0.2078 XZZ= -0.4036 YZZ= -1.2341 YYZ= -0.1640 XYZ= -0.1906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.3389 YYYY= -169.1530 ZZZZ= -62.8023 XXXY= -4.5178 XXXZ= -19.2147 YYYX= 0.7909 YYYZ= -3.7662 ZZZX= -0.0727 ZZZY= 1.2597 XXYY= -170.5602 XXZZ= -188.1967 YYZZ= -41.2484 XXYZ= -2.4308 YYXZ= -1.0020 ZZXY= 1.3280 N-N= 2.153561397501D+02 E-N=-9.687875156147D+02 KE= 2.311442893220D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040922543 0.015327489 0.032516100 2 6 -0.036008333 -0.027900371 -0.039382204 3 1 -0.004609165 -0.001855048 -0.003127400 4 1 -0.004250833 -0.000003257 -0.003107912 5 1 0.003038166 0.000639091 0.003631694 6 6 0.011952326 0.038197046 0.033331473 7 6 -0.016803394 -0.031549845 -0.034904586 8 1 -0.000753380 -0.003492372 -0.003581518 9 1 0.006806983 -0.007237685 -0.002242186 10 1 0.001430627 0.003011520 0.001753213 11 6 -0.011020261 0.036649139 0.009744901 12 6 0.013831539 -0.028561112 0.000600070 13 1 0.000408314 -0.008092683 0.006185786 14 1 -0.006211986 -0.001323639 -0.004520127 15 1 0.001492894 0.009964491 -0.005171502 16 1 -0.000226040 0.006227238 0.008274198 ------------------------------------------------------------------- Cartesian Forces: Max 0.040922543 RMS 0.017676248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042816447 RMS 0.011218104 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=-2.81638407D-02 EMin= 2.36824084D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.21005454 RMS(Int)= 0.01241055 Iteration 2 RMS(Cart)= 0.01848520 RMS(Int)= 0.00061438 Iteration 3 RMS(Cart)= 0.00020118 RMS(Int)= 0.00060982 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00060982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04282 0.00000 -0.07339 -0.07339 2.48756 R2 2.02201 0.00215 0.00000 0.00522 0.00522 2.02723 R3 2.02201 0.00213 0.00000 0.00518 0.00518 2.02718 R4 2.02201 0.00288 0.00000 0.00700 0.00700 2.02901 R5 2.91018 -0.00871 0.00000 -0.02704 -0.02704 2.88314 R6 2.56096 -0.03950 0.00000 -0.06771 -0.06771 2.49325 R7 2.02201 0.00187 0.00000 0.00454 0.00454 2.02654 R8 2.02201 -0.00327 0.00000 -0.00794 -0.00794 2.01407 R9 2.02201 0.00259 0.00000 0.00629 0.00629 2.02829 R10 2.91018 0.00299 0.00000 0.00928 0.00928 2.91946 R11 2.91018 0.00840 0.00000 0.02606 0.02606 2.93624 R12 2.02201 0.01000 0.00000 0.02428 0.02428 2.04629 R13 2.02201 0.00447 0.00000 0.01087 0.01087 2.03287 R14 2.02201 0.01090 0.00000 0.02647 0.02647 2.04848 R15 2.02201 0.01009 0.00000 0.02451 0.02451 2.04652 A1 2.09440 0.00411 0.00000 0.02123 0.02123 2.11562 A2 2.09440 0.00278 0.00000 0.01437 0.01437 2.10876 A3 2.09440 -0.00689 0.00000 -0.03560 -0.03560 2.05880 A4 2.09440 -0.00406 0.00000 -0.01130 -0.01130 2.08309 A5 2.09440 0.01548 0.00000 0.06066 0.06066 2.15505 A6 2.09440 -0.01142 0.00000 -0.04937 -0.04937 2.04502 A7 2.09440 -0.00019 0.00000 -0.00097 -0.00100 2.09339 A8 2.09440 0.00983 0.00000 0.05083 0.05080 2.14519 A9 2.09440 -0.00964 0.00000 -0.04986 -0.04989 2.04450 A10 2.09440 -0.01569 0.00000 -0.05821 -0.05833 2.03607 A11 2.09440 0.03660 0.00000 0.14347 0.14336 2.23775 A12 2.09440 -0.02092 0.00000 -0.08525 -0.08536 2.00903 A13 1.91063 0.00847 0.00000 0.03605 0.03601 1.94665 A14 1.91063 -0.00122 0.00000 -0.00228 -0.00241 1.90822 A15 1.91063 -0.00643 0.00000 -0.03714 -0.03763 1.87301 A16 1.91063 -0.00348 0.00000 -0.01177 -0.01175 1.89888 A17 1.91063 0.00214 0.00000 0.02290 0.02324 1.93387 A18 1.91063 0.00052 0.00000 -0.00776 -0.00798 1.90265 A19 1.91063 0.03520 0.00000 0.15096 0.15003 2.06066 A20 1.91063 -0.00909 0.00000 -0.01679 -0.01963 1.89101 A21 1.91063 -0.01121 0.00000 -0.04585 -0.04530 1.86533 A22 1.91063 -0.00801 0.00000 -0.01604 -0.01869 1.89194 A23 1.91063 -0.00992 0.00000 -0.04158 -0.04100 1.86963 A24 1.91063 0.00302 0.00000 -0.03070 -0.03270 1.87793 D1 0.00000 -0.00034 0.00000 -0.00520 -0.00516 -0.00516 D2 3.14159 -0.00061 0.00000 -0.01157 -0.01161 3.12998 D3 -3.14159 -0.00038 0.00000 -0.00583 -0.00579 3.13580 D4 0.00000 -0.00064 0.00000 -0.01221 -0.01225 -0.01224 D5 2.61799 0.00060 0.00000 -0.01403 -0.01434 2.60366 D6 -1.57080 0.00078 0.00000 -0.00776 -0.00790 -1.57870 D7 0.52360 -0.00327 0.00000 -0.04141 -0.04104 0.48256 D8 -0.52360 0.00034 0.00000 -0.02040 -0.02066 -0.54426 D9 1.57080 0.00052 0.00000 -0.01414 -0.01423 1.55657 D10 -2.61799 -0.00353 0.00000 -0.04778 -0.04736 -2.66536 D11 0.00000 0.00019 0.00000 0.00716 0.00727 0.00727 D12 3.14159 -0.00102 0.00000 -0.02189 -0.02201 3.11958 D13 3.14159 0.00107 0.00000 0.02275 0.02286 -3.11873 D14 0.00000 -0.00014 0.00000 -0.00630 -0.00641 -0.00641 D15 0.52360 0.00231 0.00000 0.04672 0.04733 0.57093 D16 -1.57080 -0.00387 0.00000 -0.01580 -0.01588 -1.58667 D17 2.61799 0.00486 0.00000 0.06016 0.05940 2.67739 D18 -2.61799 0.00111 0.00000 0.01767 0.01844 -2.59956 D19 1.57080 -0.00507 0.00000 -0.04485 -0.04477 1.52602 D20 -0.52360 0.00365 0.00000 0.03111 0.03050 -0.49310 D21 3.14159 -0.00106 0.00000 -0.03497 -0.03571 3.10588 D22 -1.04720 0.00446 0.00000 0.02709 0.02703 -1.02017 D23 1.04720 -0.00282 0.00000 -0.04580 -0.04556 1.00164 D24 1.04720 -0.00263 0.00000 -0.04705 -0.04762 0.99958 D25 3.14159 0.00290 0.00000 0.01501 0.01512 -3.12647 D26 -1.04720 -0.00438 0.00000 -0.05788 -0.05746 -1.10466 D27 -1.04720 -0.00244 0.00000 -0.04435 -0.04470 -1.09190 D28 1.04720 0.00309 0.00000 0.01771 0.01804 1.06524 D29 3.14159 -0.00419 0.00000 -0.05518 -0.05455 3.08705 Item Value Threshold Converged? Maximum Force 0.042816 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.799289 0.001800 NO RMS Displacement 0.216433 0.001200 NO Predicted change in Energy=-1.577508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.436393 1.142242 -0.312803 2 6 0 -3.308639 1.209928 0.362769 3 1 0 -5.201942 1.884053 -0.192504 4 1 0 -4.616644 0.340728 -1.002625 5 1 0 -3.150800 2.025456 1.043095 6 6 0 0.630887 -1.188984 -0.293143 7 6 0 0.441974 -0.107691 0.438878 8 1 0 1.558327 -1.723562 -0.228906 9 1 0 -0.100064 -1.563378 -0.972458 10 1 0 1.253853 0.191919 1.073792 11 6 0 -2.192536 0.176639 0.242899 12 6 0 -0.795911 0.815827 0.477737 13 1 0 -2.346714 -0.604372 0.976938 14 1 0 -2.256335 -0.250740 -0.742248 15 1 0 -0.654705 1.606524 -0.250225 16 1 0 -0.815781 1.273820 1.458898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316361 0.000000 3 H 1.072763 2.085035 0.000000 4 H 1.072739 2.081030 1.838674 0.000000 5 H 2.066706 1.073706 2.398725 3.028527 0.000000 6 C 5.577843 4.658848 6.593602 5.511803 5.139973 7 C 5.091741 3.976055 6.018263 5.279075 4.221781 8 H 6.645039 5.713388 7.662731 6.556691 6.152154 9 H 5.153569 4.446236 6.206632 4.901636 5.123396 10 H 5.933351 4.728449 6.792946 6.228675 4.771140 11 C 2.505212 1.525693 3.487315 2.730303 2.230854 12 C 3.739600 2.546043 4.582951 4.124948 2.707090 13 H 3.013445 2.143405 3.963859 3.156654 2.750805 14 H 2.622494 2.112334 3.679153 2.447180 3.027968 15 H 3.810595 2.752529 4.556064 4.226737 2.842301 16 H 4.032997 2.723954 4.726301 4.623453 2.488004 6 7 8 9 10 6 C 0.000000 7 C 1.319369 0.000000 8 H 1.072401 2.074419 0.000000 9 H 1.065800 2.098737 1.824496 0.000000 10 H 2.040463 1.073326 2.336406 3.016836 0.000000 11 C 3.181821 2.657047 4.231115 2.980469 3.545168 12 C 2.578619 1.544913 3.534158 2.871913 2.223977 13 H 3.289527 2.883225 4.237451 3.125264 3.688841 14 H 3.068883 2.948965 4.121209 2.534861 3.976854 15 H 3.077248 2.148512 3.998429 3.298109 2.719692 16 H 3.350806 2.128606 4.179637 3.804397 2.366897 11 12 13 14 15 11 C 0.000000 12 C 1.553793 0.000000 13 H 1.082849 2.161286 0.000000 14 H 1.075750 2.181460 1.757504 0.000000 15 H 2.157004 1.084006 3.042513 2.501346 0.000000 16 H 2.139606 1.082973 2.470556 3.040480 1.748640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933245 0.437808 -0.152062 2 6 0 1.888195 -0.321118 0.102320 3 1 0 3.911553 0.014543 -0.272813 4 1 0 2.830395 1.501510 -0.245488 5 1 0 2.017258 -1.383772 0.185712 6 6 0 -2.632560 0.792757 -0.061745 7 6 0 -2.085685 -0.406238 0.002083 8 1 0 -3.691893 0.905159 0.061639 9 1 0 -2.068078 1.677563 -0.247234 10 1 0 -2.751408 -1.230718 0.172597 11 6 0 0.477816 0.226892 0.297904 12 6 0 -0.599263 -0.789207 -0.172965 13 1 0 0.319232 0.442316 1.347192 14 1 0 0.409698 1.142843 -0.262125 15 1 0 -0.425253 -1.011936 -1.219475 16 1 0 -0.441992 -1.702866 0.386787 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1215377 1.4520273 1.3356322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3900121411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.003738 -0.001989 -0.011492 Ang= 1.40 deg. 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 canonical form, NReq=4722491. 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) = -231.685246731 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003673155 0.001695320 0.001992017 2 6 0.002732381 -0.003554492 -0.001769267 3 1 -0.001617873 -0.001314282 -0.001357060 4 1 -0.003038530 0.000428327 -0.001823680 5 1 0.001454106 0.000184810 0.002726210 6 6 -0.001897044 0.008036329 0.004775527 7 6 -0.010508035 -0.000473952 -0.003569513 8 1 -0.000156244 -0.001993522 -0.001629859 9 1 -0.004197320 -0.003219331 -0.003105478 10 1 -0.000760642 0.004345862 0.002975886 11 6 0.003611569 0.005819859 0.002771181 12 6 0.006173333 -0.007151500 0.000759372 13 1 0.000526777 -0.002197581 0.000314059 14 1 0.002344511 -0.006010400 -0.003668845 15 1 0.001036777 0.002360464 0.000037756 16 1 0.000623078 0.003044088 0.000571693 ------------------------------------------------------------------- Cartesian Forces: Max 0.010508035 RMS 0.003477275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018026044 RMS 0.004200848 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= -9.00D-03 DEPred=-1.58D-02 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0411D+00 Trust test= 5.71D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01237 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02686 0.03483 Eigenvalues --- 0.04121 0.05270 0.05361 0.09107 0.10030 Eigenvalues --- 0.12680 0.13310 0.15138 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.21205 0.22005 Eigenvalues --- 0.22026 0.25834 0.28339 0.28519 0.34661 Eigenvalues --- 0.36436 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38859 Eigenvalues --- 0.52730 0.54469 RFO step: Lambda=-3.48182998D-03 EMin= 2.35988134D-03 Quartic linear search produced a step of -0.22183. Iteration 1 RMS(Cart)= 0.10035385 RMS(Int)= 0.00356422 Iteration 2 RMS(Cart)= 0.00521223 RMS(Int)= 0.00013327 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00013287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48756 0.00141 0.01628 -0.02391 -0.00763 2.47993 R2 2.02723 0.00009 -0.00116 0.00198 0.00082 2.02805 R3 2.02718 0.00136 -0.00115 0.00460 0.00345 2.03063 R4 2.02901 0.00208 -0.00155 0.00671 0.00516 2.03417 R5 2.88314 -0.00410 0.00600 -0.02003 -0.01403 2.86911 R6 2.49325 -0.00323 0.01502 -0.02856 -0.01354 2.47971 R7 2.02654 0.00076 -0.00101 0.00313 0.00212 2.02867 R8 2.01407 0.00599 0.00176 0.00969 0.01145 2.02552 R9 2.02829 0.00240 -0.00139 0.00712 0.00573 2.03402 R10 2.91946 -0.01803 -0.00206 -0.04552 -0.04758 2.87188 R11 2.93624 -0.00655 -0.00578 -0.00900 -0.01478 2.92147 R12 2.04629 0.00172 -0.00539 0.01189 0.00650 2.05279 R13 2.03287 0.00561 -0.00241 0.01534 0.01293 2.04580 R14 2.04848 0.00183 -0.00587 0.01286 0.00699 2.05547 R15 2.04652 0.00179 -0.00544 0.01212 0.00668 2.05320 A1 2.11562 0.00110 -0.00471 0.01157 0.00686 2.12249 A2 2.10876 0.00278 -0.00319 0.01749 0.01430 2.12307 A3 2.05880 -0.00388 0.00790 -0.02906 -0.02117 2.03763 A4 2.08309 0.00032 0.00251 -0.00046 0.00204 2.08514 A5 2.15505 0.00317 -0.01346 0.03040 0.01694 2.17199 A6 2.04502 -0.00350 0.01095 -0.02999 -0.01904 2.02599 A7 2.09339 0.00293 0.00022 0.01375 0.01386 2.10725 A8 2.14519 -0.00085 -0.01127 0.01117 -0.00021 2.14498 A9 2.04450 -0.00207 0.01107 -0.02458 -0.01363 2.03087 A10 2.03607 0.00946 0.01294 0.02060 0.03336 2.06943 A11 2.23775 -0.00924 -0.03180 0.01375 -0.01822 2.21953 A12 2.00903 -0.00021 0.01894 -0.03361 -0.01484 1.99419 A13 1.94665 -0.00302 -0.00799 0.00384 -0.00412 1.94253 A14 1.90822 0.00089 0.00053 0.00373 0.00428 1.91251 A15 1.87301 0.00400 0.00835 0.01905 0.02751 1.90052 A16 1.89888 0.00116 0.00261 -0.00512 -0.00255 1.89633 A17 1.93387 -0.00139 -0.00515 -0.00509 -0.01037 1.92350 A18 1.90265 -0.00160 0.00177 -0.01665 -0.01499 1.88766 A19 2.06066 -0.01712 -0.03328 -0.01637 -0.04956 2.01110 A20 1.89101 0.00481 0.00435 -0.00699 -0.00256 1.88845 A21 1.86533 0.00526 0.01005 0.01089 0.02132 1.88665 A22 1.89194 0.00507 0.00415 0.00004 0.00407 1.89601 A23 1.86963 0.00601 0.00909 0.01954 0.02880 1.89844 A24 1.87793 -0.00334 0.00725 -0.00628 0.00123 1.87916 D1 -0.00516 -0.00021 0.00114 -0.00379 -0.00263 -0.00779 D2 3.12998 -0.00044 0.00258 -0.01198 -0.00942 3.12056 D3 3.13580 -0.00017 0.00129 -0.00285 -0.00155 3.13425 D4 -0.01224 -0.00040 0.00272 -0.01104 -0.00834 -0.02058 D5 2.60366 -0.00105 0.00318 -0.05545 -0.05220 2.55146 D6 -1.57870 -0.00094 0.00175 -0.05693 -0.05519 -1.63389 D7 0.48256 -0.00011 0.00910 -0.06397 -0.05495 0.42761 D8 -0.54426 -0.00127 0.00458 -0.06338 -0.05871 -0.60297 D9 1.55657 -0.00116 0.00316 -0.06486 -0.06170 1.49487 D10 -2.66536 -0.00033 0.01051 -0.07190 -0.06146 -2.72682 D11 0.00727 -0.00015 -0.00161 -0.01570 -0.01760 -0.01033 D12 3.11958 0.00015 0.00488 0.01640 0.02157 3.14115 D13 -3.11873 -0.00116 -0.00507 -0.04247 -0.04783 3.11662 D14 -0.00641 -0.00086 0.00142 -0.01038 -0.00866 -0.01507 D15 0.57093 -0.00170 -0.01050 -0.14521 -0.15544 0.41549 D16 -1.58667 0.00015 0.00352 -0.12692 -0.12336 -1.71003 D17 2.67739 -0.00104 -0.01318 -0.12173 -0.13460 2.54279 D18 -2.59956 -0.00126 -0.00409 -0.11278 -0.11701 -2.71657 D19 1.52602 0.00059 0.00993 -0.09449 -0.08493 1.44109 D20 -0.49310 -0.00060 -0.00677 -0.08930 -0.09617 -0.58927 D21 3.10588 0.00005 0.00792 0.05668 0.06460 -3.11270 D22 -1.02017 -0.00195 -0.00600 0.03486 0.02891 -0.99126 D23 1.00164 -0.00018 0.01011 0.03768 0.04790 1.04955 D24 0.99958 0.00008 0.01056 0.05299 0.06354 1.06312 D25 -3.12647 -0.00191 -0.00335 0.03118 0.02784 -3.09863 D26 -1.10466 -0.00015 0.01275 0.03400 0.04684 -1.05782 D27 -1.09190 0.00217 0.00992 0.07985 0.08962 -1.00227 D28 1.06524 0.00017 -0.00400 0.05803 0.05393 1.11917 D29 3.08705 0.00194 0.01210 0.06085 0.07293 -3.12321 Item Value Threshold Converged? Maximum Force 0.018026 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.377465 0.001800 NO RMS Displacement 0.099822 0.001200 NO Predicted change in Energy=-2.198083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380983 1.118981 -0.359931 2 6 0 -3.287177 1.166832 0.363597 3 1 0 -5.169001 1.836975 -0.236356 4 1 0 -4.531550 0.359007 -1.104550 5 1 0 -3.169941 1.947647 1.095236 6 6 0 0.518545 -1.173534 -0.284138 7 6 0 0.429381 -0.058199 0.401398 8 1 0 1.431361 -1.738395 -0.296636 9 1 0 -0.299810 -1.579095 -0.845113 10 1 0 1.288298 0.273362 0.958957 11 6 0 -2.145515 0.171214 0.261153 12 6 0 -0.781916 0.851788 0.520869 13 1 0 -2.284623 -0.618777 0.993676 14 1 0 -2.158298 -0.276568 -0.724410 15 1 0 -0.662356 1.670941 -0.184680 16 1 0 -0.787840 1.276233 1.521023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312324 0.000000 3 H 1.073200 2.085736 0.000000 4 H 1.074565 2.087223 1.828796 0.000000 5 H 2.066597 1.076435 2.404502 3.035921 0.000000 6 C 5.409876 4.514466 6.435343 5.340900 5.024876 7 C 5.010487 3.913430 5.944771 5.201228 4.178510 8 H 6.477033 5.580400 7.506777 6.372451 6.057739 9 H 4.916401 4.233847 5.979059 4.661671 4.943735 10 H 5.881776 4.699757 6.750583 6.175437 4.764209 11 C 2.506258 1.518270 3.487656 2.755644 2.213788 12 C 3.714900 2.529885 4.559660 4.116378 2.689510 13 H 3.040852 2.142548 3.982880 3.226034 2.716732 14 H 2.649666 2.131087 3.710740 2.486118 3.046583 15 H 3.763451 2.728446 4.509999 4.187839 2.828910 16 H 4.058743 2.756499 4.753671 4.663722 2.511273 6 7 8 9 10 6 C 0.000000 7 C 1.312205 0.000000 8 H 1.073526 2.077083 0.000000 9 H 1.071857 2.097291 1.822952 0.000000 10 H 2.057016 1.076357 2.375742 3.034527 0.000000 11 C 3.033629 2.588897 4.092894 2.773812 3.505486 12 C 2.537945 1.519734 3.503707 2.829757 2.193692 13 H 3.130226 2.833877 4.089864 2.871035 3.682781 14 H 2.857250 2.830409 3.899434 2.272692 3.874942 15 H 3.081470 2.127276 4.002469 3.336217 2.658229 16 H 3.311587 2.125064 4.161337 3.740277 2.373187 11 12 13 14 15 11 C 0.000000 12 C 1.545973 0.000000 13 H 1.086290 2.155048 0.000000 14 H 1.082593 2.172172 1.756384 0.000000 15 H 2.155854 1.087707 3.043530 2.514348 0.000000 16 H 2.156761 1.086507 2.471743 3.054720 1.755267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879256 0.441567 -0.183914 2 6 0 1.849645 -0.308523 0.131460 3 1 0 3.866352 0.031080 -0.278246 4 1 0 2.775337 1.496521 -0.359876 5 1 0 1.992555 -1.363048 0.293524 6 6 0 -2.514784 0.831816 -0.046825 7 6 0 -2.058509 -0.398500 -0.050683 8 1 0 -3.567811 1.026241 0.029277 9 1 0 -1.875314 1.690078 -0.104628 10 1 0 -2.762067 -1.208688 0.033848 11 6 0 0.432771 0.207855 0.307431 12 6 0 -0.607652 -0.839417 -0.151671 13 1 0 0.256271 0.437031 1.354499 14 1 0 0.319581 1.121827 -0.261647 15 1 0 -0.403457 -1.101240 -1.187460 16 1 0 -0.485798 -1.738595 0.445929 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5223579 1.5252510 1.3908625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3722701346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003394 0.001016 0.003436 Ang= 0.57 deg. 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 canonical form, NReq=4722619. 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) = -231.688018143 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003027199 0.000658120 -0.002796296 2 6 0.004839681 -0.001811203 0.002563005 3 1 -0.000478747 -0.000308993 -0.000660976 4 1 -0.000877882 0.000353732 -0.000376722 5 1 0.000031571 -0.000738974 0.001274993 6 6 0.000005709 -0.004373401 -0.001048445 7 6 -0.002324267 0.004378541 0.006122504 8 1 -0.000359595 -0.000519440 -0.001032744 9 1 -0.000131049 -0.000358777 -0.000888418 10 1 0.000877748 0.001157582 -0.001512854 11 6 0.000496706 0.003339663 0.000931195 12 6 0.001294274 -0.002952107 -0.003043180 13 1 0.000439499 -0.000128275 -0.000397838 14 1 0.000031455 -0.001208711 0.000240361 15 1 -0.000172265 0.001448025 0.001975477 16 1 -0.000645638 0.001064219 -0.001350062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006122504 RMS 0.001973533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005982180 RMS 0.001338070 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.77D-03 DEPred=-2.20D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1737D+00 Trust test= 1.26D+00 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00244 0.01252 0.01297 Eigenvalues --- 0.02678 0.02681 0.02682 0.02742 0.03768 Eigenvalues --- 0.04113 0.05283 0.05387 0.09012 0.09652 Eigenvalues --- 0.12570 0.13023 0.15378 0.15999 0.16000 Eigenvalues --- 0.16000 0.16038 0.16335 0.21360 0.21998 Eigenvalues --- 0.22143 0.24589 0.28156 0.28540 0.31087 Eigenvalues --- 0.37098 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37847 Eigenvalues --- 0.53963 0.58029 RFO step: Lambda=-2.02415778D-03 EMin= 1.91500684D-03 Quartic linear search produced a step of 0.21614. Iteration 1 RMS(Cart)= 0.14184235 RMS(Int)= 0.01101874 Iteration 2 RMS(Cart)= 0.01554244 RMS(Int)= 0.00010736 Iteration 3 RMS(Cart)= 0.00011997 RMS(Int)= 0.00008874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47993 0.00574 -0.00165 0.00858 0.00693 2.48686 R2 2.02805 0.00007 0.00018 0.00043 0.00061 2.02866 R3 2.03063 0.00013 0.00075 0.00057 0.00132 2.03195 R4 2.03417 0.00033 0.00111 0.00122 0.00234 2.03651 R5 2.86911 -0.00158 -0.00303 -0.00708 -0.01012 2.85900 R6 2.47971 0.00598 -0.00293 0.00945 0.00652 2.48623 R7 2.02867 -0.00002 0.00046 0.00011 0.00057 2.02924 R8 2.02552 0.00070 0.00247 0.00152 0.00400 2.02951 R9 2.03402 0.00027 0.00124 0.00100 0.00224 2.03626 R10 2.87188 -0.00184 -0.01028 -0.00582 -0.01611 2.85577 R11 2.92147 -0.00148 -0.00319 -0.00434 -0.00754 2.91393 R12 2.05279 -0.00023 0.00141 0.00030 0.00170 2.05449 R13 2.04580 0.00028 0.00279 0.00110 0.00389 2.04969 R14 2.05547 -0.00021 0.00151 0.00045 0.00196 2.05743 R15 2.05320 -0.00082 0.00144 -0.00147 -0.00003 2.05317 A1 2.12249 0.00049 0.00148 0.00409 0.00557 2.12805 A2 2.12307 0.00078 0.00309 0.00560 0.00869 2.13175 A3 2.03763 -0.00127 -0.00457 -0.00969 -0.01426 2.02337 A4 2.08514 0.00008 0.00044 0.00104 0.00148 2.08661 A5 2.17199 0.00112 0.00366 0.00791 0.01157 2.18356 A6 2.02599 -0.00121 -0.00411 -0.00891 -0.01303 2.01296 A7 2.10725 0.00122 0.00300 0.00819 0.01106 2.11831 A8 2.14498 -0.00015 -0.00005 0.00112 0.00095 2.14593 A9 2.03087 -0.00106 -0.00295 -0.00891 -0.01198 2.01889 A10 2.06943 0.00110 0.00721 0.00245 0.00929 2.07872 A11 2.21953 -0.00222 -0.00394 -0.00461 -0.00892 2.21061 A12 1.99419 0.00112 -0.00321 0.00260 -0.00097 1.99322 A13 1.94253 0.00064 -0.00089 0.00702 0.00612 1.94864 A14 1.91251 -0.00035 0.00093 -0.00104 -0.00012 1.91239 A15 1.90052 0.00050 0.00595 0.00523 0.01119 1.91171 A16 1.89633 0.00022 -0.00055 0.00157 0.00098 1.89731 A17 1.92350 -0.00069 -0.00224 -0.00436 -0.00667 1.91683 A18 1.88766 -0.00036 -0.00324 -0.00891 -0.01220 1.87545 A19 2.01110 -0.00278 -0.01071 -0.00347 -0.01416 1.99694 A20 1.88845 0.00164 -0.00055 0.01534 0.01469 1.90313 A21 1.88665 0.00109 0.00461 0.00369 0.00841 1.89505 A22 1.89601 0.00073 0.00088 0.00433 0.00510 1.90111 A23 1.89844 0.00080 0.00623 -0.00134 0.00497 1.90340 A24 1.87916 -0.00147 0.00027 -0.02006 -0.01986 1.85930 D1 -0.00779 0.00005 -0.00057 0.00112 0.00055 -0.00724 D2 3.12056 0.00007 -0.00204 0.00434 0.00230 3.12286 D3 3.13425 -0.00009 -0.00033 -0.00425 -0.00459 3.12966 D4 -0.02058 -0.00007 -0.00180 -0.00104 -0.00284 -0.02342 D5 2.55146 -0.00102 -0.01128 -0.18240 -0.19365 2.35781 D6 -1.63389 -0.00056 -0.01193 -0.17664 -0.18857 -1.82246 D7 0.42761 -0.00090 -0.01188 -0.18495 -0.19685 0.23076 D8 -0.60297 -0.00099 -0.01269 -0.17921 -0.19188 -0.79485 D9 1.49487 -0.00054 -0.01334 -0.17346 -0.18680 1.30807 D10 -2.72682 -0.00087 -0.01328 -0.18177 -0.19508 -2.92190 D11 -0.01033 -0.00003 -0.00380 0.01405 0.01026 -0.00007 D12 3.14115 -0.00076 0.00466 -0.04496 -0.04032 3.10084 D13 3.11662 0.00079 -0.01034 0.04773 0.03741 -3.12915 D14 -0.01507 0.00005 -0.00187 -0.01128 -0.01317 -0.02824 D15 0.41549 -0.00020 -0.03360 -0.09932 -0.13289 0.28260 D16 -1.71003 -0.00050 -0.02666 -0.11421 -0.14090 -1.85093 D17 2.54279 -0.00022 -0.02909 -0.10062 -0.12976 2.41303 D18 -2.71657 -0.00091 -0.02529 -0.15617 -0.18140 -2.89797 D19 1.44109 -0.00121 -0.01836 -0.17105 -0.18940 1.25169 D20 -0.58927 -0.00093 -0.02079 -0.15747 -0.17827 -0.76753 D21 -3.11270 -0.00064 0.01396 -0.08385 -0.06992 3.10057 D22 -0.99126 0.00014 0.00625 -0.06299 -0.05673 -1.04799 D23 1.04955 -0.00076 0.01035 -0.08525 -0.07484 0.97470 D24 1.06312 -0.00075 0.01373 -0.08797 -0.07426 0.98885 D25 -3.09863 0.00003 0.00602 -0.06711 -0.06107 3.12348 D26 -1.05782 -0.00087 0.01012 -0.08936 -0.07919 -1.13701 D27 -1.00227 -0.00004 0.01937 -0.07555 -0.05625 -1.05852 D28 1.11917 0.00074 0.01166 -0.05469 -0.04306 1.07611 D29 -3.12321 -0.00016 0.01576 -0.07695 -0.06118 3.09879 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.445718 0.001800 NO RMS Displacement 0.143757 0.001200 NO Predicted change in Energy=-1.586335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.339769 1.171473 -0.384447 2 6 0 -3.304889 1.087979 0.424181 3 1 0 -5.155673 1.842903 -0.194893 4 1 0 -4.418446 0.575855 -1.276209 5 1 0 -3.263827 1.712867 1.301226 6 6 0 0.479262 -1.210225 -0.187600 7 6 0 0.428172 -0.017997 0.366411 8 1 0 1.401325 -1.756512 -0.254454 9 1 0 -0.380876 -1.695807 -0.609249 10 1 0 1.332374 0.416088 0.760219 11 6 0 -2.129676 0.153227 0.239704 12 6 0 -0.787235 0.872891 0.479816 13 1 0 -2.210670 -0.675915 0.938235 14 1 0 -2.150414 -0.262099 -0.762067 15 1 0 -0.694146 1.692832 -0.230393 16 1 0 -0.796938 1.320852 1.469614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315990 0.000000 3 H 1.073521 2.092502 0.000000 4 H 1.075263 2.096093 1.821582 0.000000 5 H 2.071776 1.077673 2.415442 3.044522 0.000000 6 C 5.379061 4.469431 6.408911 5.325664 4.977126 7 C 4.971106 3.893876 5.912473 5.151754 4.183375 8 H 6.445942 5.540770 7.480211 6.352453 6.018337 9 H 4.893329 4.167409 5.957588 4.680519 4.855964 10 H 5.835587 4.697719 6.711392 6.102827 4.806182 11 C 2.512151 1.512917 3.492926 2.777602 2.201273 12 C 3.668324 2.527438 4.525418 4.044447 2.741128 13 H 3.113743 2.138432 4.037508 3.368229 2.635751 14 H 2.644051 2.136049 3.712722 2.471939 3.065511 15 H 3.685935 2.758676 4.464191 4.026385 2.991574 16 H 4.001439 2.727083 4.694858 4.605419 2.503512 6 7 8 9 10 6 C 0.000000 7 C 1.315655 0.000000 8 H 1.073825 2.086848 0.000000 9 H 1.073972 2.102741 1.818188 0.000000 10 H 2.066653 1.077541 2.398855 3.044794 0.000000 11 C 2.974584 2.566703 4.044659 2.682900 3.510815 12 C 2.527614 1.511210 3.498958 2.819468 2.186329 13 H 2.964578 2.779088 3.954327 2.604425 3.711781 14 H 2.853795 2.825271 3.886617 2.282572 3.860971 15 H 3.131527 2.131363 4.036032 3.424113 2.591944 16 H 3.283504 2.123786 4.156314 3.687142 2.419878 11 12 13 14 15 11 C 0.000000 12 C 1.541985 0.000000 13 H 1.087190 2.152932 0.000000 14 H 1.084652 2.165348 1.750971 0.000000 15 H 2.156877 1.088745 3.045734 2.495025 0.000000 16 H 2.156901 1.086491 2.503614 3.052545 1.743261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.861299 0.397394 -0.247423 2 6 0 1.835370 -0.263613 0.244885 3 1 0 3.856205 -0.005592 -0.232832 4 1 0 2.754668 1.370595 -0.692057 5 1 0 1.988165 -1.241507 0.671217 6 6 0 -2.495704 0.813448 0.004987 7 6 0 -2.040407 -0.416656 -0.097454 8 1 0 -3.549269 1.021011 0.009240 9 1 0 -1.852357 1.670310 0.077841 10 1 0 -2.742290 -1.230218 -0.178523 11 6 0 0.410560 0.243728 0.282827 12 6 0 -0.591174 -0.839637 -0.165022 13 1 0 0.160795 0.552650 1.294839 14 1 0 0.319031 1.115861 -0.355511 15 1 0 -0.355545 -1.138440 -1.185102 16 1 0 -0.459064 -1.722651 0.454087 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5016828 1.5421025 1.4154924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9693305135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016853 0.001146 -0.001046 Ang= 1.94 deg. 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 canonical form, NReq=4722691. 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) = -231.689684257 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082454 0.000644928 -0.001604252 2 6 0.000647788 -0.000416005 0.000947912 3 1 0.000368119 0.000220632 0.000415511 4 1 0.000520659 -0.000275318 0.000653983 5 1 -0.000816465 -0.000891804 0.000236107 6 6 -0.000019405 -0.002164247 -0.000876399 7 6 0.002693164 0.002800548 -0.001536371 8 1 -0.000142602 0.000171455 0.000978208 9 1 0.000603175 0.000594071 0.000812936 10 1 0.000018058 -0.001039806 -0.000494187 11 6 -0.001529472 0.000166377 -0.001588449 12 6 -0.002006029 -0.000270736 0.000008268 13 1 0.000136162 0.000939255 0.000411379 14 1 -0.000646314 0.000348596 0.000635387 15 1 0.000475559 -0.000669623 0.000758562 16 1 -0.000384852 -0.000158324 0.000241406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800548 RMS 0.000981471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198139 RMS 0.000768853 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.67D-03 DEPred=-1.59D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 1.4270D+00 1.9459D+00 Trust test= 1.05D+00 RLast= 6.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00226 0.00249 0.01262 0.01548 Eigenvalues --- 0.02681 0.02681 0.02705 0.02940 0.03872 Eigenvalues --- 0.04049 0.05308 0.05446 0.09078 0.09600 Eigenvalues --- 0.12624 0.12989 0.15909 0.16000 0.16000 Eigenvalues --- 0.16013 0.16035 0.16358 0.21735 0.22011 Eigenvalues --- 0.22143 0.25730 0.28013 0.28550 0.33884 Eigenvalues --- 0.37116 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37372 0.39810 Eigenvalues --- 0.54300 0.57425 RFO step: Lambda=-1.41676738D-03 EMin= 1.11373339D-03 Quartic linear search produced a step of 0.54943. Iteration 1 RMS(Cart)= 0.15785237 RMS(Int)= 0.02491957 Iteration 2 RMS(Cart)= 0.04407066 RMS(Int)= 0.00088521 Iteration 3 RMS(Cart)= 0.00126039 RMS(Int)= 0.00012044 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00012044 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48686 -0.00040 0.00381 -0.00398 -0.00018 2.48668 R2 2.02866 -0.00007 0.00033 -0.00002 0.00031 2.02897 R3 2.03195 -0.00043 0.00072 -0.00089 -0.00017 2.03178 R4 2.03651 -0.00036 0.00129 -0.00044 0.00084 2.03735 R5 2.85900 -0.00099 -0.00556 -0.00620 -0.01176 2.84724 R6 2.48623 0.00090 0.00358 -0.00168 0.00191 2.48813 R7 2.02924 -0.00027 0.00031 -0.00053 -0.00022 2.02902 R8 2.02951 -0.00107 0.00220 -0.00239 -0.00019 2.02932 R9 2.03626 -0.00058 0.00123 -0.00113 0.00010 2.03636 R10 2.85577 0.00241 -0.00885 0.00503 -0.00382 2.85196 R11 2.91393 0.00072 -0.00414 0.00212 -0.00202 2.91191 R12 2.05449 -0.00046 0.00093 -0.00017 0.00076 2.05526 R13 2.04969 -0.00071 0.00214 -0.00055 0.00159 2.05128 R14 2.05743 -0.00096 0.00108 -0.00170 -0.00062 2.05681 R15 2.05317 0.00016 -0.00002 0.00199 0.00198 2.05515 A1 2.12805 -0.00031 0.00306 -0.00120 0.00186 2.12991 A2 2.13175 -0.00057 0.00477 -0.00253 0.00224 2.13399 A3 2.02337 0.00088 -0.00784 0.00375 -0.00409 2.01928 A4 2.08661 0.00012 0.00081 -0.00002 0.00079 2.08740 A5 2.18356 -0.00083 0.00636 -0.00151 0.00484 2.18840 A6 2.01296 0.00072 -0.00716 0.00158 -0.00558 2.00738 A7 2.11831 -0.00046 0.00608 -0.00217 0.00370 2.12200 A8 2.14593 -0.00010 0.00052 0.00060 0.00091 2.14683 A9 2.01889 0.00057 -0.00658 0.00206 -0.00474 2.01415 A10 2.07872 -0.00139 0.00511 -0.00616 -0.00157 2.07715 A11 2.21061 0.00079 -0.00490 0.00646 0.00104 2.21165 A12 1.99322 0.00062 -0.00054 0.00218 0.00113 1.99435 A13 1.94864 -0.00015 0.00336 -0.00236 0.00099 1.94963 A14 1.91239 -0.00021 -0.00007 -0.00313 -0.00320 1.90919 A15 1.91171 -0.00016 0.00615 -0.00146 0.00470 1.91641 A16 1.89731 0.00019 0.00054 0.00154 0.00207 1.89938 A17 1.91683 0.00012 -0.00366 0.00095 -0.00274 1.91409 A18 1.87545 0.00024 -0.00671 0.00474 -0.00198 1.87347 A19 1.99694 0.00320 -0.00778 0.01700 0.00920 2.00614 A20 1.90313 -0.00125 0.00807 -0.01047 -0.00238 1.90075 A21 1.89505 -0.00087 0.00462 -0.00063 0.00393 1.89899 A22 1.90111 -0.00079 0.00280 -0.00469 -0.00186 1.89925 A23 1.90340 -0.00089 0.00273 -0.00008 0.00260 1.90601 A24 1.85930 0.00043 -0.01091 -0.00238 -0.01330 1.84601 D1 -0.00724 0.00005 0.00030 -0.00002 0.00027 -0.00696 D2 3.12286 0.00014 0.00126 0.00598 0.00726 3.13012 D3 3.12966 0.00021 -0.00252 0.00730 0.00477 3.13443 D4 -0.02342 0.00030 -0.00156 0.01331 0.01175 -0.01167 D5 2.35781 -0.00071 -0.10640 -0.15900 -0.26538 2.09242 D6 -1.82246 -0.00072 -0.10361 -0.16069 -0.26429 -2.08675 D7 0.23076 -0.00065 -0.10816 -0.15764 -0.26581 -0.03506 D8 -0.79485 -0.00063 -0.10542 -0.15323 -0.25865 -1.05350 D9 1.30807 -0.00063 -0.10263 -0.15492 -0.25756 1.05051 D10 -2.92190 -0.00057 -0.10718 -0.15187 -0.25908 3.10221 D11 -0.00007 0.00030 0.00564 -0.00741 -0.00170 -0.00177 D12 3.10084 0.00112 -0.02215 0.07183 0.04961 -3.13274 D13 -3.12915 -0.00071 0.02056 -0.05705 -0.03642 3.11761 D14 -0.02824 0.00011 -0.00724 0.02219 0.01489 -0.01335 D15 0.28260 -0.00094 -0.07302 -0.17029 -0.24337 0.03923 D16 -1.85093 -0.00119 -0.07741 -0.16810 -0.24554 -2.09647 D17 2.41303 -0.00056 -0.07129 -0.15929 -0.23062 2.18241 D18 -2.89797 -0.00019 -0.09967 -0.09456 -0.19420 -3.09217 D19 1.25169 -0.00045 -0.10406 -0.09237 -0.19638 1.05531 D20 -0.76753 0.00018 -0.09795 -0.08356 -0.18145 -0.94899 D21 3.10057 0.00004 -0.03841 -0.00051 -0.03891 3.06166 D22 -1.04799 0.00004 -0.03117 -0.00586 -0.03702 -1.08501 D23 0.97470 -0.00037 -0.04112 -0.01132 -0.05245 0.92225 D24 0.98885 0.00028 -0.04080 0.00387 -0.03692 0.95193 D25 3.12348 0.00028 -0.03356 -0.00148 -0.03504 3.08845 D26 -1.13701 -0.00013 -0.04351 -0.00695 -0.05046 -1.18748 D27 -1.05852 -0.00019 -0.03090 -0.00327 -0.03418 -1.09270 D28 1.07611 -0.00019 -0.02366 -0.00863 -0.03230 1.04381 D29 3.09879 -0.00060 -0.03361 -0.01409 -0.04772 3.05107 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.669577 0.001800 NO RMS Displacement 0.193240 0.001200 NO Predicted change in Energy=-1.418917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.279267 1.281589 -0.390939 2 6 0 -3.338279 0.981531 0.478597 3 1 0 -5.116648 1.901937 -0.132557 4 1 0 -4.260042 0.922720 -1.404270 5 1 0 -3.397101 1.370548 1.482364 6 6 0 0.488682 -1.236606 -0.065554 7 6 0 0.428767 0.036946 0.263197 8 1 0 1.426355 -1.754030 -0.142325 9 1 0 -0.383698 -1.833508 -0.254924 10 1 0 1.344583 0.569321 0.460860 11 6 0 -2.141183 0.109253 0.202519 12 6 0 -0.819196 0.871989 0.414683 13 1 0 -2.160474 -0.751284 0.867326 14 1 0 -2.186887 -0.266694 -0.814767 15 1 0 -0.775823 1.701706 -0.288410 16 1 0 -0.821216 1.322993 1.404293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315897 0.000000 3 H 1.073685 2.093621 0.000000 4 H 1.075173 2.097211 1.819311 0.000000 5 H 2.072533 1.078120 2.418095 3.045961 0.000000 6 C 5.401899 4.456665 6.424536 5.385650 4.928754 7 C 4.913513 3.889637 5.863995 5.054698 4.231091 8 H 6.467682 5.529067 7.495137 6.410352 5.972297 9 H 4.989768 4.146330 6.030699 4.893244 4.729138 10 H 5.732414 4.701003 6.623859 5.917383 4.916198 11 C 2.509575 1.506695 3.489897 2.780839 2.192305 12 C 3.576156 2.522274 4.452904 3.892376 2.834449 13 H 3.194540 2.130958 4.096133 3.517190 2.531736 14 H 2.637208 2.134610 3.708351 2.461746 3.069526 15 H 3.530032 2.770042 4.348234 3.740555 3.180630 16 H 3.896496 2.703537 4.598675 4.458000 2.577507 6 7 8 9 10 6 C 0.000000 7 C 1.316663 0.000000 8 H 1.073710 2.089791 0.000000 9 H 1.073872 2.104079 1.815293 0.000000 10 H 2.066652 1.077595 2.401765 3.045142 0.000000 11 C 2.966376 2.571683 4.039563 2.659385 3.525474 12 C 2.527319 1.509190 3.499819 2.820948 2.185333 13 H 2.850233 2.773165 3.858787 2.363808 3.767577 14 H 2.942909 2.845320 3.964828 2.453532 3.846742 15 H 3.206605 2.127612 4.100371 3.557053 2.517900 16 H 3.229215 2.125670 4.112381 3.592760 2.479672 11 12 13 14 15 11 C 0.000000 12 C 1.540919 0.000000 13 H 1.087595 2.153817 0.000000 14 H 1.085493 2.163036 1.750703 0.000000 15 H 2.154328 1.088417 3.044691 2.478457 0.000000 16 H 2.158642 1.087537 2.526770 3.052275 1.735144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.842977 0.277689 -0.343483 2 6 0 1.826065 -0.137807 0.380972 3 1 0 3.840019 -0.089531 -0.189032 4 1 0 2.730283 1.005213 -1.127069 5 1 0 1.987017 -0.874149 1.151840 6 6 0 -2.526426 0.747788 0.015722 7 6 0 -2.012731 -0.451472 -0.161739 8 1 0 -3.585344 0.918719 -0.032541 9 1 0 -1.929729 1.612946 0.236303 10 1 0 -2.673898 -1.279370 -0.358349 11 6 0 0.402626 0.335276 0.239044 12 6 0 -0.551177 -0.823909 -0.108775 13 1 0 0.078053 0.788711 1.172807 14 1 0 0.344064 1.099720 -0.529390 15 1 0 -0.258922 -1.242706 -1.069945 16 1 0 -0.419553 -1.624944 0.614933 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7189596 1.5371821 1.4388203 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3087642725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998334 0.057500 0.001363 -0.004497 Ang= 6.61 deg. 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 canonical form, NReq=4722649. 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) = -231.690736617 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419561 0.000528949 -0.001633361 2 6 -0.000836762 0.000998943 0.002574910 3 1 0.000677946 0.000333033 0.000754885 4 1 0.000808927 -0.000837453 0.000660570 5 1 -0.000655186 -0.000095066 -0.000615609 6 6 -0.000400990 -0.001922610 0.001165651 7 6 0.002091830 -0.000913864 0.000999298 8 1 0.000410177 0.001132858 -0.000152151 9 1 0.000328319 0.001364120 -0.000730265 10 1 -0.000188462 -0.000415029 -0.001188494 11 6 -0.000146060 -0.003406976 -0.002750612 12 6 -0.001684380 0.003582348 -0.000811636 13 1 -0.000443477 0.001352203 0.000311487 14 1 0.000279497 0.000514166 0.000667555 15 1 -0.000150109 -0.001084037 -0.000023144 16 1 0.000328292 -0.001131585 0.000770916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582348 RMS 0.001240286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002261042 RMS 0.000768859 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.05D-03 DEPred=-1.42D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-01 DXNew= 2.4000D+00 2.5337D+00 Trust test= 7.42D-01 RLast= 8.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00225 0.00305 0.01268 0.01603 Eigenvalues --- 0.02681 0.02683 0.02690 0.03186 0.03853 Eigenvalues --- 0.04038 0.05283 0.05460 0.09088 0.09700 Eigenvalues --- 0.12644 0.13072 0.15949 0.16000 0.16001 Eigenvalues --- 0.16006 0.16034 0.16275 0.21699 0.21940 Eigenvalues --- 0.22282 0.25476 0.28177 0.28550 0.32923 Eigenvalues --- 0.37041 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37346 0.38524 Eigenvalues --- 0.54169 0.57501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.04302592D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02751 -0.02751 Iteration 1 RMS(Cart)= 0.07874354 RMS(Int)= 0.00201711 Iteration 2 RMS(Cart)= 0.00321648 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00005664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48668 -0.00061 0.00000 -0.00197 -0.00198 2.48470 R2 2.02897 -0.00015 0.00001 -0.00034 -0.00033 2.02864 R3 2.03178 -0.00033 0.00000 -0.00075 -0.00076 2.03102 R4 2.03735 -0.00057 0.00002 -0.00119 -0.00117 2.03618 R5 2.84724 0.00119 -0.00032 0.00182 0.00150 2.84874 R6 2.48813 -0.00061 0.00005 -0.00201 -0.00196 2.48618 R7 2.02902 -0.00018 -0.00001 -0.00040 -0.00041 2.02861 R8 2.02932 -0.00090 -0.00001 -0.00193 -0.00193 2.02739 R9 2.03636 -0.00058 0.00000 -0.00130 -0.00130 2.03506 R10 2.85196 0.00226 -0.00011 0.00509 0.00498 2.85694 R11 2.91191 0.00094 -0.00006 0.00248 0.00242 2.91434 R12 2.05526 -0.00087 0.00002 -0.00189 -0.00187 2.05339 R13 2.05128 -0.00082 0.00004 -0.00129 -0.00125 2.05004 R14 2.05681 -0.00082 -0.00002 -0.00194 -0.00196 2.05485 R15 2.05515 0.00023 0.00005 0.00144 0.00149 2.05664 A1 2.12991 -0.00049 0.00005 -0.00244 -0.00239 2.12752 A2 2.13399 -0.00099 0.00006 -0.00529 -0.00523 2.12877 A3 2.01928 0.00148 -0.00011 0.00773 0.00761 2.02690 A4 2.08740 0.00025 0.00002 0.00023 0.00018 2.08758 A5 2.18840 -0.00183 0.00013 -0.00679 -0.00673 2.18167 A6 2.00738 0.00159 -0.00015 0.00664 0.00642 2.01379 A7 2.12200 -0.00098 0.00010 -0.00508 -0.00519 2.11681 A8 2.14683 -0.00026 0.00002 -0.00094 -0.00113 2.14571 A9 2.01415 0.00127 -0.00013 0.00673 0.00639 2.02054 A10 2.07715 -0.00086 -0.00004 -0.00344 -0.00362 2.07353 A11 2.21165 0.00077 0.00003 0.00372 0.00361 2.21526 A12 1.99435 0.00010 0.00003 -0.00001 -0.00012 1.99423 A13 1.94963 -0.00160 0.00003 -0.00987 -0.00986 1.93978 A14 1.90919 0.00004 -0.00009 -0.00322 -0.00332 1.90588 A15 1.91641 0.00062 0.00013 0.00364 0.00376 1.92017 A16 1.89938 0.00069 0.00006 0.00379 0.00382 1.90320 A17 1.91409 0.00013 -0.00008 -0.00105 -0.00113 1.91296 A18 1.87347 0.00018 -0.00005 0.00739 0.00733 1.88080 A19 2.00614 0.00189 0.00025 0.00741 0.00767 2.01381 A20 1.90075 -0.00064 -0.00007 -0.00420 -0.00426 1.89649 A21 1.89899 -0.00091 0.00011 -0.00517 -0.00507 1.89392 A22 1.89925 -0.00075 -0.00005 -0.00346 -0.00350 1.89575 A23 1.90601 -0.00051 0.00007 -0.00084 -0.00076 1.90525 A24 1.84601 0.00085 -0.00037 0.00628 0.00591 1.85191 D1 -0.00696 0.00020 0.00001 0.00108 0.00111 -0.00586 D2 3.13012 0.00050 0.00020 0.02469 0.02487 -3.12820 D3 3.13443 0.00023 0.00013 0.00322 0.00337 3.13780 D4 -0.01167 0.00053 0.00032 0.02683 0.02714 0.01546 D5 2.09242 -0.00040 -0.00730 -0.12266 -0.12999 1.96243 D6 -2.08675 -0.00053 -0.00727 -0.12641 -0.13369 -2.22044 D7 -0.03506 0.00007 -0.00731 -0.11722 -0.12454 -0.15960 D8 -1.05350 -0.00012 -0.00712 -0.10001 -0.10713 -1.16063 D9 1.05051 -0.00024 -0.00709 -0.10377 -0.11083 0.93969 D10 3.10221 0.00036 -0.00713 -0.09457 -0.10169 3.00052 D11 -0.00177 -0.00013 -0.00005 0.00570 0.00564 0.00387 D12 -3.13274 -0.00064 0.00136 -0.02710 -0.02571 3.12474 D13 3.11761 0.00115 -0.00100 0.04667 0.04564 -3.11993 D14 -0.01335 0.00063 0.00041 0.01386 0.01429 0.00094 D15 0.03923 0.00017 -0.00670 -0.02663 -0.03331 0.00592 D16 -2.09647 0.00031 -0.00676 -0.02407 -0.03081 -2.12728 D17 2.18241 0.00014 -0.00634 -0.02650 -0.03284 2.14957 D18 -3.09217 -0.00032 -0.00534 -0.05807 -0.06343 3.12759 D19 1.05531 -0.00017 -0.00540 -0.05552 -0.06093 0.99439 D20 -0.94899 -0.00035 -0.00499 -0.05794 -0.06295 -1.01194 D21 3.06166 0.00003 -0.00107 0.07019 0.06912 3.13078 D22 -1.08501 -0.00005 -0.00102 0.06724 0.06621 -1.01880 D23 0.92225 0.00027 -0.00144 0.07236 0.07091 0.99316 D24 0.95193 0.00053 -0.00102 0.07796 0.07695 1.02888 D25 3.08845 0.00044 -0.00096 0.07500 0.07404 -3.12070 D26 -1.18748 0.00077 -0.00139 0.08013 0.07874 -1.10873 D27 -1.09270 -0.00016 -0.00094 0.06747 0.06654 -1.02617 D28 1.04381 -0.00025 -0.00089 0.06452 0.06363 1.10744 D29 3.05107 0.00008 -0.00131 0.06964 0.06833 3.11940 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.226956 0.001800 NO RMS Displacement 0.078758 0.001200 NO Predicted change in Energy=-2.623099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.223274 1.321403 -0.424840 2 6 0 -3.359634 0.957928 0.497570 3 1 0 -5.051939 1.966863 -0.203218 4 1 0 -4.141855 0.988363 -1.443461 5 1 0 -3.475628 1.317393 1.506699 6 6 0 0.499783 -1.228082 -0.076982 7 6 0 0.416507 0.048407 0.230457 8 1 0 1.450387 -1.707505 -0.214442 9 1 0 -0.361850 -1.850667 -0.221821 10 1 0 1.325084 0.615904 0.340760 11 6 0 -2.164476 0.070080 0.261248 12 6 0 -0.847120 0.853453 0.432372 13 1 0 -2.183437 -0.751400 0.972251 14 1 0 -2.208621 -0.354382 -0.736122 15 1 0 -0.844840 1.685891 -0.267229 16 1 0 -0.820513 1.294762 1.426853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314849 0.000000 3 H 1.073509 2.091160 0.000000 4 H 1.074771 2.092940 1.823162 0.000000 5 H 2.071192 1.077502 2.414619 3.042296 0.000000 6 C 5.378488 4.472566 6.406654 5.322095 4.979094 7 C 4.855667 3.893304 5.811407 4.946129 4.288104 8 H 6.434981 5.545070 7.468692 6.328615 6.031415 9 H 5.001384 4.170424 6.047381 4.882718 4.766550 10 H 5.645188 4.699804 6.541210 5.762777 4.989824 11 C 2.505029 1.507489 3.485822 2.767545 2.196829 12 C 3.514570 2.515530 4.395925 3.793710 2.877234 13 H 3.226346 2.128512 4.122982 3.563403 2.497058 14 H 2.638935 2.137518 3.708992 2.457781 3.070893 15 H 3.401692 2.727460 4.216957 3.569367 3.194317 16 H 3.874049 2.724731 4.584083 4.400443 2.656412 6 7 8 9 10 6 C 0.000000 7 C 1.315628 0.000000 8 H 1.073495 2.085683 0.000000 9 H 1.072848 2.101637 1.817898 0.000000 10 H 2.062987 1.076909 2.392108 3.040760 0.000000 11 C 2.982935 2.581258 4.056271 2.678076 3.532886 12 C 2.531082 1.511827 3.500773 2.824132 2.187074 13 H 2.920237 2.819514 3.940439 2.439749 3.818118 14 H 2.921176 2.826272 3.935916 2.431859 3.819451 15 H 3.214878 2.126039 4.097071 3.569676 2.494613 16 H 3.220161 2.124848 4.106634 3.580813 2.498806 11 12 13 14 15 11 C 0.000000 12 C 1.542201 0.000000 13 H 1.086606 2.157027 0.000000 14 H 1.084834 2.162853 1.754080 0.000000 15 H 2.152109 1.087382 3.044428 2.498495 0.000000 16 H 2.159796 1.088326 2.500201 3.053684 1.738818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.803381 0.251357 -0.413806 2 6 0 1.837333 -0.099543 0.406223 3 1 0 3.805941 -0.114848 -0.298969 4 1 0 2.635863 0.922486 -1.236398 5 1 0 2.047094 -0.777899 1.216684 6 6 0 -2.539393 0.721318 -0.011267 7 6 0 -1.993845 -0.463453 -0.183233 8 1 0 -3.595438 0.871594 -0.132011 9 1 0 -1.969611 1.595097 0.239454 10 1 0 -2.626658 -1.291768 -0.453743 11 6 0 0.404837 0.358039 0.300881 12 6 0 -0.527824 -0.813900 -0.066663 13 1 0 0.091800 0.774746 1.254336 14 1 0 0.318732 1.139863 -0.446248 15 1 0 -0.195591 -1.239068 -1.010725 16 1 0 -0.419063 -1.603105 0.674809 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4908030 1.5431271 1.4564118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4371734226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012544 -0.001120 -0.003201 Ang= 1.49 deg. 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 canonical form, NReq=4722622. 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) = -231.690905547 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001243450 0.000386251 -0.001549638 2 6 0.000487281 0.001196163 0.001975793 3 1 0.000157772 0.000025394 0.000198647 4 1 0.000201631 -0.000303084 0.000163734 5 1 -0.000094506 -0.000076842 -0.000321314 6 6 -0.000144239 -0.001326143 -0.001403128 7 6 0.000406021 0.000715376 -0.001076829 8 1 0.000140295 0.000172188 0.000500523 9 1 -0.000197484 0.000151933 0.000822709 10 1 -0.000047475 -0.000130433 0.000853670 11 6 0.000193737 -0.002783854 -0.000659223 12 6 0.000013304 0.002317224 0.000652383 13 1 0.000474241 0.000069712 -0.000424635 14 1 -0.000074458 0.000620118 0.000411551 15 1 -0.000101939 -0.000567455 -0.000049812 16 1 -0.000170730 -0.000466548 -0.000094429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783854 RMS 0.000828651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443585 RMS 0.000433277 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 5 6 DE= -1.69D-04 DEPred=-2.62D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1587D+00 Trust test= 6.44D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00225 0.00323 0.01258 0.01673 Eigenvalues --- 0.02627 0.02682 0.02693 0.03650 0.03935 Eigenvalues --- 0.04182 0.05225 0.05317 0.09000 0.09774 Eigenvalues --- 0.12737 0.13105 0.14752 0.15997 0.16000 Eigenvalues --- 0.16002 0.16039 0.16274 0.20538 0.21949 Eigenvalues --- 0.22047 0.25867 0.27890 0.28551 0.33095 Eigenvalues --- 0.36804 0.37219 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37384 0.38239 Eigenvalues --- 0.54217 0.58375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.35019702D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74022 0.24639 0.01339 Iteration 1 RMS(Cart)= 0.02206256 RMS(Int)= 0.00019345 Iteration 2 RMS(Cart)= 0.00028346 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48470 0.00144 0.00052 0.00211 0.00263 2.48733 R2 2.02864 -0.00007 0.00008 -0.00034 -0.00026 2.02838 R3 2.03102 -0.00005 0.00020 -0.00047 -0.00027 2.03075 R4 2.03618 -0.00032 0.00029 -0.00130 -0.00101 2.03518 R5 2.84874 0.00119 -0.00023 0.00511 0.00488 2.85362 R6 2.48618 0.00098 0.00048 0.00136 0.00185 2.48802 R7 2.02861 -0.00002 0.00011 -0.00025 -0.00014 2.02847 R8 2.02739 -0.00004 0.00051 -0.00095 -0.00045 2.02694 R9 2.03506 -0.00002 0.00034 -0.00070 -0.00037 2.03469 R10 2.85694 0.00039 -0.00124 0.00407 0.00282 2.85976 R11 2.91434 0.00038 -0.00060 0.00213 0.00153 2.91587 R12 2.05339 -0.00034 0.00048 -0.00179 -0.00131 2.05207 R13 2.05004 -0.00062 0.00030 -0.00218 -0.00187 2.04816 R14 2.05485 -0.00040 0.00052 -0.00184 -0.00133 2.05353 R15 2.05664 -0.00028 -0.00041 -0.00049 -0.00091 2.05573 A1 2.12752 -0.00008 0.00060 -0.00164 -0.00105 2.12647 A2 2.12877 -0.00033 0.00133 -0.00404 -0.00272 2.12605 A3 2.02690 0.00041 -0.00192 0.00568 0.00376 2.03066 A4 2.08758 0.00025 -0.00006 0.00075 0.00071 2.08829 A5 2.18167 -0.00076 0.00168 -0.00625 -0.00454 2.17713 A6 2.01379 0.00051 -0.00159 0.00542 0.00385 2.01764 A7 2.11681 -0.00015 0.00130 -0.00321 -0.00190 2.11492 A8 2.14571 -0.00032 0.00028 -0.00225 -0.00196 2.14375 A9 2.02054 0.00048 -0.00160 0.00557 0.00398 2.02452 A10 2.07353 0.00034 0.00096 -0.00009 0.00086 2.07439 A11 2.21526 -0.00049 -0.00095 -0.00092 -0.00189 2.21337 A12 1.99423 0.00015 0.00002 0.00119 0.00119 1.99542 A13 1.93978 -0.00095 0.00255 -0.00764 -0.00509 1.93469 A14 1.90588 0.00069 0.00090 0.00322 0.00412 1.91000 A15 1.92017 0.00010 -0.00104 -0.00020 -0.00125 1.91892 A16 1.90320 -0.00007 -0.00102 0.00078 -0.00023 1.90297 A17 1.91296 0.00033 0.00033 -0.00014 0.00018 1.91314 A18 1.88080 -0.00006 -0.00188 0.00438 0.00250 1.88331 A19 2.01381 -0.00089 -0.00211 -0.00168 -0.00381 2.01000 A20 1.89649 0.00039 0.00114 0.00145 0.00259 1.89908 A21 1.89392 0.00025 0.00126 -0.00286 -0.00161 1.89231 A22 1.89575 0.00012 0.00094 -0.00036 0.00057 1.89632 A23 1.90525 0.00006 0.00016 -0.00234 -0.00219 1.90306 A24 1.85191 0.00014 -0.00136 0.00657 0.00522 1.85713 D1 -0.00586 0.00009 -0.00029 0.00389 0.00359 -0.00227 D2 -3.12820 0.00003 -0.00656 0.00886 0.00230 -3.12589 D3 3.13780 0.00017 -0.00094 0.00651 0.00557 -3.13982 D4 0.01546 0.00011 -0.00721 0.01148 0.00428 0.01974 D5 1.96243 0.00015 0.03732 -0.00642 0.03092 1.99335 D6 -2.22044 -0.00009 0.03827 -0.00816 0.03010 -2.19034 D7 -0.15960 0.00031 0.03591 -0.00102 0.03489 -0.12471 D8 -1.16063 0.00009 0.03129 -0.00160 0.02970 -1.13093 D9 0.93969 -0.00015 0.03224 -0.00334 0.02889 0.96857 D10 3.00052 0.00025 0.02988 0.00380 0.03368 3.03420 D11 0.00387 0.00011 -0.00144 -0.00164 -0.00307 0.00080 D12 3.12474 0.00066 0.00602 0.00949 0.01550 3.14024 D13 -3.11993 -0.00092 -0.01137 -0.00954 -0.02091 -3.14084 D14 0.00094 -0.00037 -0.00391 0.00158 -0.00233 -0.00140 D15 0.00592 -0.00021 0.01191 -0.00347 0.00843 0.01435 D16 -2.12728 -0.00005 0.01129 -0.00294 0.00835 -2.11894 D17 2.14957 -0.00056 0.01162 -0.00995 0.00167 2.15124 D18 3.12759 0.00031 0.01908 0.00721 0.02629 -3.12931 D19 0.99439 0.00048 0.01846 0.00774 0.02620 1.02059 D20 -1.01194 -0.00003 0.01878 0.00073 0.01952 -0.99242 D21 3.13078 0.00000 -0.01743 -0.00655 -0.02399 3.10680 D22 -1.01880 -0.00002 -0.01670 -0.00611 -0.02281 -1.04161 D23 0.99316 0.00025 -0.01772 0.00024 -0.01748 0.97568 D24 1.02888 -0.00021 -0.01950 -0.00627 -0.02577 1.00312 D25 -3.12070 -0.00023 -0.01877 -0.00583 -0.02459 3.13789 D26 -1.10873 0.00004 -0.01978 0.00052 -0.01926 -1.12800 D27 -1.02617 -0.00029 -0.01683 -0.01194 -0.02876 -1.05493 D28 1.10744 -0.00030 -0.01610 -0.01149 -0.02759 1.07985 D29 3.11940 -0.00003 -0.01711 -0.00514 -0.02226 3.09714 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.067677 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-6.598109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236473 1.314009 -0.413952 2 6 0 -3.354004 0.963398 0.497536 3 1 0 -5.061656 1.960760 -0.183922 4 1 0 -4.172144 0.965340 -1.428406 5 1 0 -3.452940 1.332183 1.504547 6 6 0 0.498450 -1.230017 -0.073979 7 6 0 0.419991 0.047211 0.235831 8 1 0 1.448315 -1.717292 -0.186029 9 1 0 -0.366595 -1.844933 -0.229126 10 1 0 1.330380 0.604611 0.376573 11 6 0 -2.159940 0.074904 0.242370 12 6 0 -0.843356 0.859046 0.422959 13 1 0 -2.174202 -0.758314 0.938607 14 1 0 -2.207807 -0.329345 -0.762123 15 1 0 -0.833899 1.688649 -0.278855 16 1 0 -0.825544 1.298202 1.418064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316241 0.000000 3 H 1.073373 2.091696 0.000000 4 H 1.074628 2.092513 1.825057 0.000000 5 H 2.072413 1.076969 2.415369 3.042046 0.000000 6 C 5.385828 4.469799 6.411547 5.335589 4.966900 7 C 4.869255 3.892419 5.821195 4.969944 4.273217 8 H 6.446514 5.542168 7.477151 6.350557 6.014952 9 H 4.998902 4.164057 6.043917 4.880379 4.756596 10 H 5.667277 4.699661 6.558310 5.802228 4.968082 11 C 2.505619 1.510072 3.486851 2.762849 2.201293 12 C 3.524294 2.513922 4.401833 3.810469 2.864196 13 H 3.221320 2.133253 4.121993 3.544786 2.515082 14 H 2.633879 2.138151 3.704505 2.445151 3.073894 15 H 3.425801 2.734905 4.237569 3.603960 3.188569 16 H 3.871817 2.711564 4.577116 4.406010 2.629039 6 7 8 9 10 6 C 0.000000 7 C 1.316606 0.000000 8 H 1.073422 2.085399 0.000000 9 H 1.072611 2.101216 1.819903 0.000000 10 H 2.064211 1.076714 2.392000 3.040865 0.000000 11 C 2.978244 2.580088 4.051543 2.669114 3.532837 12 C 2.532109 1.513320 3.501448 2.822059 2.189068 13 H 2.896706 2.805816 3.912425 2.410764 3.802045 14 H 2.934038 2.836022 3.952911 2.443594 3.832449 15 H 3.214925 2.128722 4.100921 3.564694 2.507754 16 H 3.220411 2.124620 4.103261 3.578151 2.492746 11 12 13 14 15 11 C 0.000000 12 C 1.543011 0.000000 13 H 1.085911 2.157058 0.000000 14 H 1.083842 2.162964 1.754317 0.000000 15 H 2.152727 1.086680 3.044053 2.488668 0.000000 16 H 2.158548 1.087847 2.505597 3.051684 1.741279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812924 0.255461 -0.396337 2 6 0 1.833993 -0.109161 0.404434 3 1 0 3.811997 -0.117950 -0.275726 4 1 0 2.656254 0.946235 -1.204490 5 1 0 2.030505 -0.802637 1.204645 6 6 0 -2.538064 0.725468 -0.004972 7 6 0 -1.998178 -0.462674 -0.179019 8 1 0 -3.596982 0.873875 -0.099328 9 1 0 -1.960911 1.596685 0.236625 10 1 0 -2.638385 -1.293945 -0.420753 11 6 0 0.403464 0.359056 0.283291 12 6 0 -0.529842 -0.815027 -0.079133 13 1 0 0.082473 0.788045 1.227821 14 1 0 0.329697 1.129939 -0.475005 15 1 0 -0.205566 -1.237077 -1.026547 16 1 0 -0.414864 -1.601902 0.663172 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5586608 1.5418339 1.4522224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697441110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002208 0.000371 0.000544 Ang= -0.26 deg. 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 canonical form, NReq=4722622. 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) = -231.690968085 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083305 -0.000194091 0.000201500 2 6 -0.000121771 0.000166762 -0.000494709 3 1 -0.000041326 -0.000046225 -0.000026167 4 1 0.000044277 0.000119106 -0.000014495 5 1 0.000172032 -0.000060082 -0.000008988 6 6 0.000006906 0.000214540 0.000102090 7 6 -0.000113674 -0.000235955 -0.000096670 8 1 -0.000016036 -0.000019089 -0.000017732 9 1 -0.000030254 -0.000005557 -0.000010060 10 1 0.000040999 0.000100794 -0.000026688 11 6 -0.000374750 -0.000191466 0.000182534 12 6 0.000420572 0.000184962 0.000291024 13 1 0.000114082 -0.000010035 -0.000009375 14 1 -0.000152963 0.000077002 -0.000016471 15 1 -0.000042994 -0.000071653 0.000019711 16 1 0.000011594 -0.000029011 -0.000075503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494709 RMS 0.000154028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328891 RMS 0.000086981 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.25D-05 DEPred=-6.60D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5452D-01 Trust test= 9.48D-01 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00227 0.00325 0.01267 0.01674 Eigenvalues --- 0.02678 0.02691 0.02743 0.03791 0.03958 Eigenvalues --- 0.04087 0.05114 0.05327 0.08958 0.09707 Eigenvalues --- 0.12399 0.13072 0.15105 0.15999 0.16001 Eigenvalues --- 0.16037 0.16109 0.16297 0.20774 0.21955 Eigenvalues --- 0.22085 0.25655 0.27864 0.28886 0.33091 Eigenvalues --- 0.36684 0.37214 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37254 0.37365 0.38269 Eigenvalues --- 0.54209 0.58979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.31491348D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91460 0.06007 0.02966 -0.00432 Iteration 1 RMS(Cart)= 0.00454510 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48733 -0.00020 -0.00018 -0.00027 -0.00045 2.48689 R2 2.02838 0.00000 0.00003 -0.00002 0.00001 2.02839 R3 2.03075 -0.00002 0.00004 -0.00008 -0.00004 2.03072 R4 2.03518 -0.00004 0.00012 -0.00023 -0.00011 2.03506 R5 2.85362 -0.00017 -0.00051 0.00001 -0.00049 2.85313 R6 2.48802 -0.00020 -0.00010 -0.00038 -0.00048 2.48754 R7 2.02847 0.00000 0.00002 -0.00001 0.00001 2.02848 R8 2.02694 0.00003 0.00009 -0.00002 0.00006 2.02700 R9 2.03469 0.00008 0.00006 0.00017 0.00023 2.03493 R10 2.85976 -0.00012 -0.00038 0.00001 -0.00038 2.85939 R11 2.91587 0.00033 -0.00020 0.00136 0.00116 2.91703 R12 2.05207 0.00000 0.00016 -0.00012 0.00004 2.05211 R13 2.04816 -0.00001 0.00020 -0.00023 -0.00003 2.04814 R14 2.05353 -0.00007 0.00016 -0.00028 -0.00012 2.05341 R15 2.05573 -0.00008 0.00005 -0.00019 -0.00014 2.05559 A1 2.12647 0.00004 0.00016 0.00011 0.00026 2.12674 A2 2.12605 0.00001 0.00037 -0.00034 0.00004 2.12609 A3 2.03066 -0.00005 -0.00053 0.00023 -0.00030 2.03036 A4 2.08829 0.00012 -0.00006 0.00086 0.00079 2.08909 A5 2.17713 0.00010 0.00058 -0.00008 0.00050 2.17763 A6 2.01764 -0.00022 -0.00052 -0.00075 -0.00126 2.01637 A7 2.11492 0.00005 0.00031 -0.00007 0.00025 2.11516 A8 2.14375 -0.00003 0.00020 -0.00035 -0.00014 2.14361 A9 2.02452 -0.00001 -0.00052 0.00041 -0.00010 2.02441 A10 2.07439 0.00009 0.00001 0.00039 0.00040 2.07479 A11 2.21337 -0.00006 0.00007 -0.00003 0.00005 2.21342 A12 1.99542 -0.00003 -0.00009 -0.00036 -0.00045 1.99497 A13 1.93469 0.00006 0.00069 -0.00063 0.00006 1.93475 A14 1.91000 0.00012 -0.00028 0.00179 0.00151 1.91151 A15 1.91892 -0.00018 0.00003 -0.00187 -0.00183 1.91709 A16 1.90297 -0.00012 -0.00007 -0.00035 -0.00042 1.90255 A17 1.91314 0.00010 0.00000 0.00039 0.00039 1.91353 A18 1.88331 0.00003 -0.00041 0.00072 0.00031 1.88362 A19 2.01000 -0.00006 0.00017 -0.00039 -0.00022 2.00978 A20 1.89908 0.00003 -0.00012 -0.00012 -0.00025 1.89884 A21 1.89231 0.00002 0.00028 0.00018 0.00046 1.89278 A22 1.89632 -0.00006 0.00003 -0.00103 -0.00100 1.89532 A23 1.90306 0.00006 0.00022 0.00044 0.00066 1.90372 A24 1.85713 0.00000 -0.00065 0.00105 0.00040 1.85753 D1 -0.00227 -0.00003 -0.00033 0.00015 -0.00018 -0.00245 D2 -3.12589 -0.00006 -0.00080 -0.00168 -0.00248 -3.12837 D3 -3.13982 -0.00009 -0.00054 -0.00164 -0.00218 3.14118 D4 0.01974 -0.00012 -0.00100 -0.00348 -0.00448 0.01526 D5 1.99335 0.00005 -0.00049 0.00493 0.00443 1.99778 D6 -2.19034 0.00001 -0.00033 0.00525 0.00493 -2.18541 D7 -0.12471 0.00000 -0.00097 0.00610 0.00512 -0.11959 D8 -1.13093 0.00001 -0.00094 0.00315 0.00220 -1.12873 D9 0.96857 -0.00002 -0.00077 0.00347 0.00270 0.97127 D10 3.03420 -0.00003 -0.00142 0.00431 0.00289 3.03709 D11 0.00080 0.00000 0.00011 -0.00020 -0.00008 0.00071 D12 3.14024 -0.00002 -0.00046 -0.00004 -0.00050 3.13974 D13 -3.14084 0.00001 0.00047 -0.00035 0.00012 -3.14072 D14 -0.00140 0.00000 -0.00010 -0.00020 -0.00029 -0.00169 D15 0.01435 -0.00007 -0.00093 -0.00945 -0.01038 0.00397 D16 -2.11894 0.00002 -0.00099 -0.00773 -0.00873 -2.12767 D17 2.15124 -0.00001 -0.00031 -0.00901 -0.00932 2.14192 D18 -3.12931 -0.00008 -0.00148 -0.00930 -0.01078 -3.14008 D19 1.02059 0.00001 -0.00154 -0.00758 -0.00913 1.01146 D20 -0.99242 -0.00002 -0.00086 -0.00886 -0.00972 -1.00214 D21 3.10680 0.00012 0.00013 0.00594 0.00607 3.11287 D22 -1.04161 0.00007 0.00011 0.00471 0.00482 -1.03679 D23 0.97568 0.00008 -0.00053 0.00564 0.00511 0.98079 D24 1.00312 0.00001 0.00009 0.00434 0.00443 1.00755 D25 3.13789 -0.00003 0.00007 0.00311 0.00319 3.14108 D26 -1.12800 -0.00003 -0.00057 0.00404 0.00347 -1.12453 D27 -1.05493 -0.00001 0.00062 0.00345 0.00407 -1.05086 D28 1.07985 -0.00005 0.00060 0.00222 0.00283 1.08267 D29 3.09714 -0.00005 -0.00004 0.00315 0.00311 3.10025 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.018998 0.001800 NO RMS Displacement 0.004542 0.001200 NO Predicted change in Energy=-2.772291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236721 1.312914 -0.415561 2 6 0 -3.353673 0.964612 0.495909 3 1 0 -5.062943 1.958599 -0.186246 4 1 0 -4.171091 0.964839 -1.430116 5 1 0 -3.452151 1.333910 1.502712 6 6 0 0.497776 -1.230224 -0.072915 7 6 0 0.420099 0.047570 0.233653 8 1 0 1.447247 -1.717019 -0.190299 9 1 0 -0.367776 -1.846388 -0.220316 10 1 0 1.330712 0.606774 0.366520 11 6 0 -2.159990 0.075459 0.242804 12 6 0 -0.842592 0.858663 0.426721 13 1 0 -2.175297 -0.759027 0.937533 14 1 0 -2.207380 -0.326618 -0.762566 15 1 0 -0.834097 1.691212 -0.271513 16 1 0 -0.823548 1.293136 1.423775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316004 0.000000 3 H 1.073377 2.091638 0.000000 4 H 1.074609 2.092306 1.824876 0.000000 5 H 2.072622 1.076909 2.416085 3.042132 0.000000 6 C 5.385204 4.469287 6.411165 5.334662 4.965815 7 C 4.869143 3.892442 5.821693 4.968756 4.273115 8 H 6.445055 5.541738 7.476146 6.347852 6.014862 9 H 4.998805 4.162965 6.043483 4.881784 4.753577 10 H 5.666268 4.699814 6.558339 5.798788 4.969451 11 C 2.505504 1.509813 3.486752 2.763003 2.200170 12 C 3.526457 2.514267 4.404198 3.812876 2.862415 13 H 3.220756 2.134135 4.121513 3.544103 2.515983 14 H 2.631863 2.136591 3.702513 2.443285 3.072181 15 H 3.426618 2.732242 4.238149 3.606315 3.182727 16 H 3.877280 2.714847 4.583392 4.411181 2.630104 6 7 8 9 10 6 C 0.000000 7 C 1.316349 0.000000 8 H 1.073426 2.085316 0.000000 9 H 1.072644 2.100931 1.819875 0.000000 10 H 2.064327 1.076837 2.392413 3.040927 0.000000 11 C 2.977954 2.580257 4.051261 2.668334 3.533073 12 C 2.531733 1.513122 3.501174 2.821597 2.188680 13 H 2.896265 2.807513 3.913129 2.406263 3.805728 14 H 2.934279 2.834805 3.951835 2.447014 3.829380 15 H 3.216849 2.128324 4.102093 3.568570 2.503895 16 H 3.217659 2.124732 4.101559 3.573147 2.495940 11 12 13 14 15 11 C 0.000000 12 C 1.543624 0.000000 13 H 1.085932 2.157302 0.000000 14 H 1.083827 2.163780 1.754521 0.000000 15 H 2.152481 1.086619 3.043728 2.489715 0.000000 16 H 2.159516 1.087771 2.505001 3.052652 1.741429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812946 0.256630 -0.396654 2 6 0 1.834087 -0.110109 0.402847 3 1 0 3.812496 -0.115495 -0.275988 4 1 0 2.655625 0.946742 -1.205221 5 1 0 2.030044 -0.804323 1.202473 6 6 0 -2.537380 0.726051 -0.004136 7 6 0 -1.998134 -0.461584 -0.181658 8 1 0 -3.595524 0.876626 -0.103652 9 1 0 -1.960334 1.595136 0.245408 10 1 0 -2.637751 -1.291035 -0.431615 11 6 0 0.403729 0.358306 0.283702 12 6 0 -0.530982 -0.816311 -0.075971 13 1 0 0.083178 0.789180 1.227546 14 1 0 0.330698 1.127741 -0.476113 15 1 0 -0.204724 -1.241864 -1.021065 16 1 0 -0.419297 -1.600606 0.669450 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504734 1.5419720 1.4522588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3740625084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000013 0.000087 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970328 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014733 0.000054926 -0.000056822 2 6 -0.000020695 -0.000125473 0.000150921 3 1 0.000004793 -0.000005186 -0.000006033 4 1 -0.000026116 -0.000018294 0.000001460 5 1 -0.000002905 0.000027808 0.000017075 6 6 0.000014223 -0.000120149 0.000000459 7 6 0.000016858 0.000136839 -0.000016733 8 1 -0.000012192 -0.000010845 0.000011117 9 1 -0.000003967 0.000002103 -0.000025913 10 1 0.000003886 -0.000000845 -0.000002143 11 6 -0.000047456 0.000032296 -0.000027342 12 6 0.000071992 0.000026756 -0.000036775 13 1 -0.000074808 0.000056923 0.000001166 14 1 0.000094425 -0.000025306 -0.000014192 15 1 0.000013080 -0.000015033 0.000035118 16 1 -0.000045850 -0.000016519 -0.000031362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150921 RMS 0.000049476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128340 RMS 0.000034267 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.24D-06 DEPred=-2.77D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 4.0363D+00 8.8093D-02 Trust test= 8.09D-01 RLast= 2.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00217 0.00323 0.01305 0.01670 Eigenvalues --- 0.02672 0.02679 0.02832 0.03796 0.03958 Eigenvalues --- 0.04330 0.05109 0.05328 0.08958 0.09661 Eigenvalues --- 0.13032 0.14075 0.15139 0.15994 0.16002 Eigenvalues --- 0.16007 0.16244 0.16401 0.20774 0.21994 Eigenvalues --- 0.22229 0.25335 0.27697 0.28424 0.33119 Eigenvalues --- 0.36535 0.37188 0.37227 0.37228 0.37230 Eigenvalues --- 0.37230 0.37235 0.37316 0.37374 0.38250 Eigenvalues --- 0.54286 0.60075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.76303857D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83039 0.15815 0.00948 0.00126 0.00072 Iteration 1 RMS(Cart)= 0.00068177 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48689 0.00006 0.00005 0.00001 0.00006 2.48695 R2 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 R3 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03072 R4 2.03506 0.00003 0.00003 0.00002 0.00005 2.03512 R5 2.85313 0.00000 0.00003 -0.00008 -0.00004 2.85309 R6 2.48754 0.00013 0.00006 0.00011 0.00017 2.48771 R7 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 R8 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R9 2.03493 0.00000 -0.00003 0.00006 0.00002 2.03495 R10 2.85939 0.00002 0.00002 -0.00002 0.00001 2.85939 R11 2.91703 0.00004 -0.00022 0.00041 0.00020 2.91722 R12 2.05211 -0.00004 0.00001 -0.00010 -0.00009 2.05203 R13 2.04814 0.00002 0.00003 0.00002 0.00004 2.04818 R14 2.05341 -0.00003 0.00004 -0.00012 -0.00008 2.05333 R15 2.05559 -0.00004 0.00003 -0.00012 -0.00009 2.05550 A1 2.12674 0.00000 -0.00003 0.00004 0.00001 2.12675 A2 2.12609 0.00001 0.00003 0.00005 0.00008 2.12617 A3 2.03036 -0.00001 0.00000 -0.00009 -0.00010 2.03026 A4 2.08909 0.00001 -0.00014 0.00019 0.00005 2.08914 A5 2.17763 -0.00003 -0.00002 -0.00006 -0.00008 2.17755 A6 2.01637 0.00003 0.00016 -0.00014 0.00002 2.01639 A7 2.11516 0.00002 -0.00001 0.00013 0.00012 2.11528 A8 2.14361 -0.00001 0.00005 -0.00009 -0.00004 2.14356 A9 2.02441 -0.00001 -0.00004 -0.00004 -0.00007 2.02434 A10 2.07479 0.00001 -0.00007 0.00015 0.00008 2.07487 A11 2.21342 -0.00003 0.00001 -0.00014 -0.00014 2.21328 A12 1.99497 0.00002 0.00006 0.00000 0.00006 1.99503 A13 1.93475 0.00007 0.00007 0.00024 0.00031 1.93506 A14 1.91151 -0.00010 -0.00029 -0.00038 -0.00067 1.91084 A15 1.91709 0.00007 0.00031 0.00028 0.00059 1.91768 A16 1.90255 0.00004 0.00007 0.00004 0.00010 1.90265 A17 1.91353 -0.00009 -0.00006 -0.00030 -0.00037 1.91317 A18 1.88362 0.00002 -0.00009 0.00012 0.00002 1.88364 A19 2.00978 -0.00001 0.00006 -0.00008 -0.00002 2.00975 A20 1.89884 -0.00001 0.00002 0.00000 0.00002 1.89886 A21 1.89278 0.00004 -0.00005 0.00029 0.00024 1.89302 A22 1.89532 0.00003 0.00017 0.00000 0.00017 1.89549 A23 1.90372 -0.00004 -0.00009 -0.00024 -0.00033 1.90339 A24 1.85753 0.00000 -0.00013 0.00004 -0.00009 1.85745 D1 -0.00245 -0.00001 -0.00001 -0.00069 -0.00070 -0.00315 D2 -3.12837 0.00001 0.00034 0.00008 0.00042 -3.12795 D3 3.14118 0.00002 0.00030 -0.00035 -0.00005 3.14114 D4 0.01526 0.00004 0.00065 0.00042 0.00107 0.01633 D5 1.99778 -0.00003 -0.00066 0.00082 0.00017 1.99795 D6 -2.18541 0.00000 -0.00073 0.00078 0.00005 -2.18536 D7 -0.11959 0.00000 -0.00083 0.00086 0.00003 -0.11956 D8 -1.12873 -0.00001 -0.00032 0.00156 0.00124 -1.12748 D9 0.97127 0.00002 -0.00039 0.00151 0.00113 0.97240 D10 3.03709 0.00002 -0.00049 0.00160 0.00111 3.03819 D11 0.00071 0.00001 0.00004 0.00001 0.00005 0.00076 D12 3.13974 0.00002 -0.00008 0.00081 0.00074 3.14047 D13 -3.14072 0.00002 0.00015 0.00010 0.00026 -3.14046 D14 -0.00169 0.00003 0.00004 0.00091 0.00095 -0.00074 D15 0.00397 0.00002 0.00190 -0.00174 0.00017 0.00414 D16 -2.12767 -0.00001 0.00162 -0.00168 -0.00006 -2.12773 D17 2.14192 -0.00002 0.00179 -0.00189 -0.00010 2.14182 D18 -3.14008 0.00003 0.00179 -0.00096 0.00083 -3.13926 D19 1.01146 0.00000 0.00151 -0.00091 0.00060 1.01206 D20 -1.00214 -0.00001 0.00168 -0.00111 0.00057 -1.00157 D21 3.11287 -0.00004 -0.00086 0.00098 0.00012 3.11298 D22 -1.03679 -0.00003 -0.00066 0.00092 0.00026 -1.03653 D23 0.98079 -0.00005 -0.00077 0.00084 0.00007 0.98087 D24 1.00755 0.00002 -0.00058 0.00127 0.00069 1.00824 D25 3.14108 0.00002 -0.00038 0.00122 0.00084 -3.14127 D26 -1.12453 0.00001 -0.00049 0.00114 0.00065 -1.12388 D27 -1.05086 0.00003 -0.00047 0.00128 0.00081 -1.05004 D28 1.08267 0.00003 -0.00027 0.00123 0.00096 1.08363 D29 3.10025 0.00002 -0.00037 0.00115 0.00077 3.10103 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002704 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.507573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236881 1.312555 -0.415636 2 6 0 -3.353770 0.964580 0.495944 3 1 0 -5.063062 1.958358 -0.186547 4 1 0 -4.171732 0.963639 -1.429935 5 1 0 -3.451764 1.334792 1.502489 6 6 0 0.497610 -1.230189 -0.073351 7 6 0 0.420258 0.047627 0.233602 8 1 0 1.446890 -1.717456 -0.190244 9 1 0 -0.368137 -1.845858 -0.221747 10 1 0 1.330979 0.606485 0.367276 11 6 0 -2.159903 0.075698 0.242895 12 6 0 -0.842343 0.858823 0.426865 13 1 0 -2.175650 -0.758471 0.937920 14 1 0 -2.206652 -0.326769 -0.762375 15 1 0 -0.833720 1.691578 -0.271053 16 1 0 -0.823550 1.293021 1.423989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316036 0.000000 3 H 1.073367 2.091666 0.000000 4 H 1.074611 2.092384 1.824815 0.000000 5 H 2.072705 1.076937 2.416186 3.042239 0.000000 6 C 5.384990 4.469255 6.410984 5.334413 4.965880 7 C 4.869343 3.892674 5.821874 4.969185 4.273105 8 H 6.444923 5.541706 7.476035 6.347757 6.014847 9 H 4.998035 4.162649 6.042816 4.880607 4.753766 10 H 5.666794 4.700177 6.558814 5.799772 4.969283 11 C 2.505457 1.509789 3.486712 2.763015 2.200182 12 C 3.526836 2.514601 4.404511 3.813597 2.862271 13 H 3.220239 2.133592 4.121011 3.543549 2.515742 14 H 2.632384 2.137014 3.703034 2.443835 3.072572 15 H 3.427254 2.732666 4.238590 3.607663 3.182280 16 H 3.877555 2.714987 4.583662 4.411768 2.629719 6 7 8 9 10 6 C 0.000000 7 C 1.316441 0.000000 8 H 1.073418 2.085459 0.000000 9 H 1.072655 2.100999 1.819836 0.000000 10 H 2.064468 1.076849 2.392690 3.041041 0.000000 11 C 2.977873 2.580330 4.051169 2.668088 3.533195 12 C 2.531731 1.513126 3.501232 2.821501 2.188734 13 H 2.896810 2.807952 3.913465 2.407145 3.805941 14 H 2.933250 2.834219 3.950913 2.445413 3.829087 15 H 3.216869 2.128312 4.102344 3.568284 2.504159 16 H 3.217776 2.124873 4.101661 3.573292 2.495991 11 12 13 14 15 11 C 0.000000 12 C 1.543727 0.000000 13 H 1.085885 2.157435 0.000000 14 H 1.083850 2.163621 1.754517 0.000000 15 H 2.152666 1.086575 3.043868 2.489993 0.000000 16 H 2.159328 1.087721 2.504608 3.052356 1.741297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812957 0.257055 -0.396560 2 6 0 1.834183 -0.110393 0.402773 3 1 0 3.812504 -0.115217 -0.276410 4 1 0 2.655752 0.948376 -1.204119 5 1 0 2.030048 -0.805875 1.201356 6 6 0 -2.537153 0.726411 -0.003942 7 6 0 -1.998296 -0.461445 -0.181844 8 1 0 -3.595308 0.877367 -0.102657 9 1 0 -1.959639 1.595380 0.244975 10 1 0 -2.638236 -1.290796 -0.431360 11 6 0 0.403775 0.357859 0.283880 12 6 0 -0.531211 -0.816515 -0.076312 13 1 0 0.083825 0.788005 1.228207 14 1 0 0.330003 1.127784 -0.475400 15 1 0 -0.205089 -1.241933 -1.021463 16 1 0 -0.419401 -1.600927 0.668896 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697058741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\anti 4 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000011 0.000024 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970552 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019773 -0.000004676 -0.000007035 2 6 0.000045330 0.000030407 0.000008774 3 1 -0.000001211 0.000001352 0.000001950 4 1 0.000001815 -0.000001727 0.000002563 5 1 -0.000017309 -0.000008656 0.000003289 6 6 -0.000001386 -0.000007891 -0.000004649 7 6 0.000009815 0.000000586 0.000038226 8 1 -0.000000457 0.000005615 -0.000005317 9 1 0.000002081 0.000004611 0.000003731 10 1 -0.000005057 -0.000010270 -0.000009862 11 6 -0.000010232 -0.000012999 -0.000017423 12 6 -0.000014195 0.000012536 -0.000026946 13 1 0.000003046 -0.000000167 0.000004059 14 1 0.000011108 -0.000000392 0.000003624 15 1 -0.000009512 -0.000000357 0.000001727 16 1 0.000005935 -0.000007972 0.000003288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045330 RMS 0.000012848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013273 RMS 0.000005890 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.25D-07 DEPred=-2.51D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 3.76D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00213 0.00327 0.01437 0.01750 Eigenvalues --- 0.02669 0.02726 0.02896 0.03804 0.03988 Eigenvalues --- 0.04218 0.05102 0.05329 0.08892 0.09611 Eigenvalues --- 0.12806 0.14208 0.15025 0.15999 0.16000 Eigenvalues --- 0.16015 0.16207 0.16375 0.20737 0.21977 Eigenvalues --- 0.22311 0.25216 0.27818 0.28669 0.33187 Eigenvalues --- 0.36466 0.37154 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37260 0.37326 0.37341 0.38314 Eigenvalues --- 0.54464 0.59313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.21563782D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85169 0.11966 0.02793 0.00113 -0.00041 Iteration 1 RMS(Cart)= 0.00023596 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48695 0.00001 0.00000 0.00001 0.00001 2.48696 R2 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R3 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R4 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R5 2.85309 0.00000 0.00002 -0.00001 0.00001 2.85310 R6 2.48771 0.00000 -0.00001 0.00002 0.00000 2.48771 R7 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R8 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R9 2.03495 -0.00001 -0.00001 -0.00001 -0.00002 2.03493 R10 2.85939 0.00001 0.00001 0.00001 0.00002 2.85941 R11 2.91722 -0.00001 -0.00006 0.00005 -0.00002 2.91721 R12 2.05203 0.00000 0.00001 -0.00001 0.00000 2.05202 R13 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R14 2.05333 0.00000 0.00002 -0.00003 -0.00001 2.05332 R15 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05549 A1 2.12675 0.00000 -0.00001 0.00001 0.00000 2.12675 A2 2.12617 0.00000 -0.00001 0.00000 -0.00001 2.12616 A3 2.03026 0.00000 0.00002 -0.00001 0.00002 2.03028 A4 2.08914 -0.00001 -0.00003 -0.00001 -0.00004 2.08910 A5 2.17755 0.00000 0.00000 -0.00001 -0.00001 2.17754 A6 2.01639 0.00001 0.00003 0.00003 0.00006 2.01645 A7 2.11528 0.00000 -0.00003 0.00001 -0.00001 2.11527 A8 2.14356 0.00000 0.00001 -0.00003 -0.00001 2.14355 A9 2.02434 0.00000 0.00001 0.00001 0.00003 2.02437 A10 2.07487 -0.00001 -0.00003 0.00000 -0.00003 2.07484 A11 2.21328 0.00000 0.00002 -0.00004 -0.00002 2.21326 A12 1.99503 0.00001 0.00000 0.00005 0.00005 1.99508 A13 1.93506 -0.00001 -0.00005 0.00002 -0.00003 1.93503 A14 1.91084 0.00000 0.00005 -0.00012 -0.00007 1.91077 A15 1.91768 0.00001 -0.00003 0.00019 0.00016 1.91784 A16 1.90265 0.00000 0.00000 -0.00003 -0.00003 1.90262 A17 1.91317 0.00000 0.00004 -0.00011 -0.00006 1.91310 A18 1.88364 0.00000 -0.00001 0.00004 0.00003 1.88367 A19 2.00975 -0.00001 0.00002 -0.00004 -0.00002 2.00973 A20 1.89886 0.00001 0.00000 0.00010 0.00010 1.89896 A21 1.89302 -0.00001 -0.00005 -0.00003 -0.00008 1.89294 A22 1.89549 -0.00001 0.00000 -0.00001 0.00000 1.89549 A23 1.90339 0.00001 0.00003 -0.00007 -0.00003 1.90336 A24 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 D1 -0.00315 0.00001 0.00011 0.00025 0.00035 -0.00280 D2 -3.12795 -0.00001 0.00002 -0.00040 -0.00038 -3.12833 D3 3.14114 0.00001 0.00007 0.00038 0.00045 3.14159 D4 0.01633 -0.00001 -0.00002 -0.00026 -0.00028 0.01605 D5 1.99795 0.00001 -0.00023 0.00061 0.00038 1.99833 D6 -2.18536 0.00000 -0.00023 0.00051 0.00028 -2.18507 D7 -0.11956 0.00001 -0.00023 0.00060 0.00037 -0.11919 D8 -1.12748 -0.00001 -0.00031 -0.00001 -0.00032 -1.12781 D9 0.97240 -0.00001 -0.00031 -0.00011 -0.00042 0.97198 D10 3.03819 0.00000 -0.00031 -0.00002 -0.00033 3.03786 D11 0.00076 0.00000 0.00000 0.00005 0.00005 0.00081 D12 3.14047 -0.00001 -0.00012 -0.00013 -0.00025 3.14023 D13 -3.14046 0.00000 -0.00001 0.00010 0.00010 -3.14036 D14 -0.00074 -0.00001 -0.00012 -0.00008 -0.00020 -0.00095 D15 0.00414 0.00000 0.00025 -0.00034 -0.00008 0.00406 D16 -2.12773 0.00000 0.00024 -0.00038 -0.00014 -2.12786 D17 2.14182 0.00000 0.00027 -0.00047 -0.00020 2.14162 D18 -3.13926 0.00000 0.00014 -0.00051 -0.00037 -3.13963 D19 1.01206 0.00000 0.00013 -0.00056 -0.00043 1.01164 D20 -1.00157 -0.00001 0.00015 -0.00064 -0.00049 -1.00206 D21 3.11298 -0.00001 -0.00015 -0.00010 -0.00025 3.11273 D22 -1.03653 0.00000 -0.00013 0.00000 -0.00014 -1.03666 D23 0.98087 0.00000 -0.00012 0.00001 -0.00011 0.98076 D24 1.00824 -0.00001 -0.00018 0.00005 -0.00013 1.00811 D25 -3.14127 0.00000 -0.00017 0.00015 -0.00002 -3.14129 D26 -1.12388 0.00000 -0.00015 0.00016 0.00001 -1.12386 D27 -1.05004 0.00000 -0.00019 0.00008 -0.00011 -1.05015 D28 1.08363 0.00000 -0.00018 0.00018 0.00000 1.08364 D29 3.10103 0.00001 -0.00016 0.00019 0.00003 3.10106 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.147882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3164 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0727 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5131 -DE/DX = 0.0 ! ! R11 R(11,12) 1.5437 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0859 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0866 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8206 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3255 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,2,11) 124.7642 -DE/DX = 0.0 ! ! A6 A(5,2,11) 115.5306 -DE/DX = 0.0 ! ! A7 A(7,6,8) 121.1966 -DE/DX = 0.0 ! ! A8 A(7,6,9) 122.8172 -DE/DX = 0.0 ! ! A9 A(8,6,9) 115.9862 -DE/DX = 0.0 ! ! A10 A(6,7,10) 118.8814 -DE/DX = 0.0 ! ! A11 A(6,7,12) 126.8117 -DE/DX = 0.0 ! ! A12 A(10,7,12) 114.3068 -DE/DX = 0.0 ! ! A13 A(2,11,12) 110.8706 -DE/DX = 0.0 ! ! A14 A(2,11,13) 109.4829 -DE/DX = 0.0 ! ! A15 A(2,11,14) 109.8748 -DE/DX = 0.0 ! ! A16 A(12,11,13) 109.0141 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.6163 -DE/DX = 0.0 ! ! A18 A(13,11,14) 107.9249 -DE/DX = 0.0 ! ! A19 A(7,12,11) 115.1505 -DE/DX = 0.0 ! ! A20 A(7,12,15) 108.7968 -DE/DX = 0.0 ! ! A21 A(7,12,16) 108.4618 -DE/DX = 0.0 ! ! A22 A(11,12,15) 108.6037 -DE/DX = 0.0 ! ! A23 A(11,12,16) 109.0562 -DE/DX = 0.0 ! ! A24 A(15,12,16) 106.4238 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.1805 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -179.2185 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9738 -DE/DX = 0.0 ! ! D4 D(4,1,2,11) 0.9358 -DE/DX = 0.0 ! ! D5 D(1,2,11,12) 114.4738 -DE/DX = 0.0 ! ! D6 D(1,2,11,13) -125.2118 -DE/DX = 0.0 ! ! D7 D(1,2,11,14) -6.8504 -DE/DX = 0.0 ! ! D8 D(5,2,11,12) -64.6001 -DE/DX = 0.0 ! ! D9 D(5,2,11,13) 55.7143 -DE/DX = 0.0 ! ! D10 D(5,2,11,14) 174.0757 -DE/DX = 0.0 ! ! D11 D(8,6,7,10) 0.0434 -DE/DX = 0.0 ! ! D12 D(8,6,7,12) 179.9359 -DE/DX = 0.0 ! ! D13 D(9,6,7,10) -179.9351 -DE/DX = 0.0 ! ! D14 D(9,6,7,12) -0.0425 -DE/DX = 0.0 ! ! D15 D(6,7,12,11) 0.2372 -DE/DX = 0.0 ! ! D16 D(6,7,12,15) -121.9098 -DE/DX = 0.0 ! ! D17 D(6,7,12,16) 122.7175 -DE/DX = 0.0 ! ! D18 D(10,7,12,11) -179.8661 -DE/DX = 0.0 ! ! D19 D(10,7,12,15) 57.987 -DE/DX = 0.0 ! ! D20 D(10,7,12,16) -57.3858 -DE/DX = 0.0 ! ! D21 D(2,11,12,7) 178.3607 -DE/DX = 0.0 ! ! D22 D(2,11,12,15) -59.3886 -DE/DX = 0.0 ! ! D23 D(2,11,12,16) 56.1995 -DE/DX = 0.0 ! ! D24 D(13,11,12,7) 57.7678 -DE/DX = 0.0 ! ! D25 D(13,11,12,15) -179.9814 -DE/DX = 0.0 ! ! D26 D(13,11,12,16) -64.3934 -DE/DX = 0.0 ! ! D27 D(14,11,12,7) -60.1631 -DE/DX = 0.0 ! ! D28 D(14,11,12,15) 62.0876 -DE/DX = 0.0 ! ! D29 D(14,11,12,16) 177.6757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236881 1.312555 -0.415636 2 6 0 -3.353770 0.964580 0.495944 3 1 0 -5.063062 1.958358 -0.186547 4 1 0 -4.171732 0.963639 -1.429935 5 1 0 -3.451764 1.334792 1.502489 6 6 0 0.497610 -1.230189 -0.073351 7 6 0 0.420258 0.047627 0.233602 8 1 0 1.446890 -1.717456 -0.190244 9 1 0 -0.368137 -1.845858 -0.221747 10 1 0 1.330979 0.606485 0.367276 11 6 0 -2.159903 0.075698 0.242895 12 6 0 -0.842343 0.858823 0.426865 13 1 0 -2.175650 -0.758471 0.937920 14 1 0 -2.206652 -0.326769 -0.762375 15 1 0 -0.833720 1.691578 -0.271053 16 1 0 -0.823550 1.293021 1.423989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316036 0.000000 3 H 1.073367 2.091666 0.000000 4 H 1.074611 2.092384 1.824815 0.000000 5 H 2.072705 1.076937 2.416186 3.042239 0.000000 6 C 5.384990 4.469255 6.410984 5.334413 4.965880 7 C 4.869343 3.892674 5.821874 4.969185 4.273105 8 H 6.444923 5.541706 7.476035 6.347757 6.014847 9 H 4.998035 4.162649 6.042816 4.880607 4.753766 10 H 5.666794 4.700177 6.558814 5.799772 4.969283 11 C 2.505457 1.509789 3.486712 2.763015 2.200182 12 C 3.526836 2.514601 4.404511 3.813597 2.862271 13 H 3.220239 2.133592 4.121011 3.543549 2.515742 14 H 2.632384 2.137014 3.703034 2.443835 3.072572 15 H 3.427254 2.732666 4.238590 3.607663 3.182280 16 H 3.877555 2.714987 4.583662 4.411768 2.629719 6 7 8 9 10 6 C 0.000000 7 C 1.316441 0.000000 8 H 1.073418 2.085459 0.000000 9 H 1.072655 2.100999 1.819836 0.000000 10 H 2.064468 1.076849 2.392690 3.041041 0.000000 11 C 2.977873 2.580330 4.051169 2.668088 3.533195 12 C 2.531731 1.513126 3.501232 2.821501 2.188734 13 H 2.896810 2.807952 3.913465 2.407145 3.805941 14 H 2.933250 2.834219 3.950913 2.445413 3.829087 15 H 3.216869 2.128312 4.102344 3.568284 2.504159 16 H 3.217776 2.124873 4.101661 3.573292 2.495991 11 12 13 14 15 11 C 0.000000 12 C 1.543727 0.000000 13 H 1.085885 2.157435 0.000000 14 H 1.083850 2.163621 1.754517 0.000000 15 H 2.152666 1.086575 3.043868 2.489993 0.000000 16 H 2.159328 1.087721 2.504608 3.052356 1.741297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812957 0.257055 -0.396560 2 6 0 1.834183 -0.110393 0.402773 3 1 0 3.812504 -0.115217 -0.276410 4 1 0 2.655752 0.948376 -1.204119 5 1 0 2.030048 -0.805875 1.201356 6 6 0 -2.537153 0.726411 -0.003942 7 6 0 -1.998296 -0.461445 -0.181844 8 1 0 -3.595308 0.877367 -0.102657 9 1 0 -1.959639 1.595380 0.244975 10 1 0 -2.638236 -1.290796 -0.431360 11 6 0 0.403775 0.357859 0.283880 12 6 0 -0.531211 -0.816515 -0.076312 13 1 0 0.083825 0.788005 1.228207 14 1 0 0.330003 1.127784 -0.475400 15 1 0 -0.205089 -1.241933 -1.021463 16 1 0 -0.419401 -1.600927 0.668896 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50330 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61154 0.87161 0.89735 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40965 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49757 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73414 1.76179 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195995 0.545344 0.395944 0.399759 -0.041038 0.000000 2 C 0.545344 5.262781 -0.051232 -0.054688 0.398013 -0.000019 3 H 0.395944 -0.051232 0.466397 -0.021592 -0.002104 0.000000 4 H 0.399759 -0.054688 -0.021592 0.468384 0.002308 0.000000 5 H -0.041038 0.398013 -0.002104 0.002308 0.459693 0.000000 6 C 0.000000 -0.000019 0.000000 0.000000 0.000000 5.208893 7 C -0.000027 0.003910 0.000001 -0.000002 -0.000039 0.546106 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.397238 9 H -0.000001 0.000034 0.000000 0.000000 0.000000 0.398957 10 H 0.000000 -0.000037 0.000000 0.000000 0.000000 -0.044303 11 C -0.080892 0.281990 0.002644 -0.001942 -0.040229 -0.004998 12 C 0.000863 -0.087229 -0.000070 0.000070 -0.000211 -0.070857 13 H 0.001046 -0.046788 -0.000061 0.000060 -0.000628 0.000796 14 H 0.001749 -0.048453 0.000056 0.002216 0.002180 0.000923 15 H 0.000937 0.000279 -0.000011 0.000070 0.000202 0.000889 16 H 0.000221 -0.000283 0.000000 0.000004 0.001522 0.001087 7 8 9 10 11 12 1 C -0.000027 0.000000 -0.000001 0.000000 -0.080892 0.000863 2 C 0.003910 0.000000 0.000034 -0.000037 0.281990 -0.087229 3 H 0.000001 0.000000 0.000000 0.000000 0.002644 -0.000070 4 H -0.000002 0.000000 0.000000 0.000000 -0.001942 0.000070 5 H -0.000039 0.000000 0.000000 0.000000 -0.040229 -0.000211 6 C 0.546106 0.397238 0.398957 -0.044303 -0.004998 -0.070857 7 C 5.243209 -0.051175 -0.051095 0.403689 -0.065702 0.270208 8 H -0.051175 0.465276 -0.022205 -0.002687 0.000052 0.002538 9 H -0.051095 -0.022205 0.464372 0.002226 0.000925 -0.002890 10 H 0.403689 -0.002687 0.002226 0.461665 0.002252 -0.041560 11 C -0.065702 0.000052 0.000925 0.002252 5.442561 0.243094 12 C 0.270208 0.002538 -0.002890 -0.041560 0.243094 5.454853 13 H 0.000401 -0.000017 0.000506 -0.000012 0.385752 -0.049082 14 H -0.000167 -0.000016 0.000387 -0.000008 0.391869 -0.042655 15 H -0.046854 -0.000050 0.000057 -0.000702 -0.043917 0.381405 16 H -0.048981 -0.000052 0.000055 -0.000781 -0.044979 0.384063 13 14 15 16 1 C 0.001046 0.001749 0.000937 0.000221 2 C -0.046788 -0.048453 0.000279 -0.000283 3 H -0.000061 0.000056 -0.000011 0.000000 4 H 0.000060 0.002216 0.000070 0.000004 5 H -0.000628 0.002180 0.000202 0.001522 6 C 0.000796 0.000923 0.000889 0.001087 7 C 0.000401 -0.000167 -0.046854 -0.048981 8 H -0.000017 -0.000016 -0.000050 -0.000052 9 H 0.000506 0.000387 0.000057 0.000055 10 H -0.000012 -0.000008 -0.000702 -0.000781 11 C 0.385752 0.391869 -0.043917 -0.044979 12 C -0.049082 -0.042655 0.381405 0.384063 13 H 0.505919 -0.024290 0.003377 -0.001964 14 H -0.024290 0.493012 -0.002019 0.003086 15 H 0.003377 -0.002019 0.503681 -0.027958 16 H -0.001964 0.003086 -0.027958 0.515695 Mulliken charges: 1 1 C -0.419901 2 C -0.203621 3 H 0.210029 4 H 0.205355 5 H 0.220330 6 C -0.434712 7 C -0.203481 8 H 0.211098 9 H 0.208674 10 H 0.220258 11 C -0.468481 12 C -0.442539 13 H 0.224985 14 H 0.222129 15 H 0.230613 16 H 0.219264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004517 2 C 0.016709 6 C -0.014940 7 C 0.016777 11 C -0.021367 12 C 0.007338 Electronic spatial extent (au): = 850.9930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= -0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1399 ZZ= -40.2057 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7800 ZZ= -1.2858 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5993 YYY= -0.0929 ZZZ= 0.7312 XYY= -4.5059 XXY= -2.5093 XXZ= -3.7594 XZZ= 4.2686 YZZ= -0.6310 YYZ= -0.0362 XYZ= -5.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9834 YYYY= -142.4328 ZZZZ= -81.5581 XXXY= -13.2961 XXXZ= -0.6697 YYYX= -0.3553 YYYZ= -1.4746 ZZZX= -1.0853 ZZZY= -1.7992 XXYY= -182.6011 XXZZ= -185.1262 YYZZ= -35.7247 XXYZ= -5.6813 YYXZ= -0.7695 ZZXY= 1.9129 N-N= 2.153697058741D+02 E-N=-9.689067920710D+02 KE= 2.312797384761D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|YW10612|26-Feb-2 016|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.2368811337,1.3125551138,-0.4156356917|C,-3.35 37696839,0.9645802865,0.4959439091|H,-5.0630615637,1.9583581561,-0.186 5467172|H,-4.1717319206,0.9636387544,-1.4299348571|H,-3.4517644127,1.3 347923703,1.5024889722|C,0.4976103667,-1.2301892059,-0.0733508165|C,0. 4202579014,0.0476267848,0.2336023231|H,1.446890421,-1.7174562425,-0.19 02435213|H,-0.368136901,-1.8458582541,-0.2217474122|H,1.3309793867,0.6 064847902,0.3672761756|C,-2.1599027543,0.0756980016,0.2428946589|C,-0. 8423430014,0.8588226417,0.42686505|H,-2.1756502083,-0.7584710573,0.937 9203826|H,-2.2066516394,-0.32676931,-0.7623745991|H,-0.8337196351,1.69 15779827,-0.2710527165|H,-0.8235497019,1.2930213078,1.4239888601||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6909706|RMSD=3.135e-009|RMSF=1. 285e-005|Dipole=0.0447811,0.0870425,0.0628895|Quadrupole=0.1527535,0.0 784156,-0.2311691,-0.3444401,0.3060741,0.9396474|PG=C01 [X(C6H10)]||@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 01:44:53 2016.