Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3452. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\anti4-631g.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- anti4-631g ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.76474 -0.57835 -0.0366 H -3.77337 -0.226 -0.09501 H -2.54642 -1.60904 -0.22348 H -1.98209 1.31147 0.46095 C -1.76377 0.28079 0.27407 C -0.3121 -0.22634 0.35815 C 0.65217 0.91148 -0.02545 C 2.10384 0.40436 0.05862 C 2.38035 -0.90105 -0.17807 H 3.38898 -1.2534 -0.11965 H 1.59003 -1.57938 -0.42336 H 2.89415 1.08269 0.30391 H 0.44421 1.23369 -1.02437 H 0.52147 1.7322 0.64853 H -0.10414 -0.54854 1.35706 H -0.18141 -1.04705 -0.31583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(5,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,15) 1.07 estimate D2E/DX2 ! ! R8 R(6,16) 1.07 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,13) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.07 estimate D2E/DX2 ! ! R12 R(8,9) 1.3552 estimate D2E/DX2 ! ! R13 R(8,12) 1.07 estimate D2E/DX2 ! ! R14 R(9,10) 1.07 estimate D2E/DX2 ! ! R15 R(9,11) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A6 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A7 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(5,6,15) 109.4712 estimate D2E/DX2 ! ! A9 A(5,6,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,15) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,16) 109.4712 estimate D2E/DX2 ! ! A12 A(15,6,16) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,13) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,14) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,13) 109.4712 estimate D2E/DX2 ! ! A17 A(8,7,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,7,14) 109.4712 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,12) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,11) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,11) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,5,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,5,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,5,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,5,6,15) -90.0 estimate D2E/DX2 ! ! D7 D(1,5,6,16) 30.0 estimate D2E/DX2 ! ! D8 D(4,5,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(4,5,6,15) 90.0 estimate D2E/DX2 ! ! D10 D(4,5,6,16) -150.0 estimate D2E/DX2 ! ! D11 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D12 D(5,6,7,13) -60.0 estimate D2E/DX2 ! ! D13 D(5,6,7,14) 60.0 estimate D2E/DX2 ! ! D14 D(15,6,7,8) 60.0 estimate D2E/DX2 ! ! D15 D(15,6,7,13) 180.0 estimate D2E/DX2 ! ! D16 D(15,6,7,14) -60.0 estimate D2E/DX2 ! ! D17 D(16,6,7,8) -60.0 estimate D2E/DX2 ! ! D18 D(16,6,7,13) 60.0 estimate D2E/DX2 ! ! D19 D(16,6,7,14) 180.0 estimate D2E/DX2 ! ! D20 D(6,7,8,9) 30.0 estimate D2E/DX2 ! ! D21 D(6,7,8,12) -150.0 estimate D2E/DX2 ! ! D22 D(13,7,8,9) -90.0 estimate D2E/DX2 ! ! D23 D(13,7,8,12) 90.0 estimate D2E/DX2 ! ! D24 D(14,7,8,9) 150.0 estimate D2E/DX2 ! ! D25 D(14,7,8,12) -30.0 estimate D2E/DX2 ! ! D26 D(7,8,9,10) -179.9999 estimate D2E/DX2 ! ! D27 D(7,8,9,11) 0.0001 estimate D2E/DX2 ! ! D28 D(12,8,9,10) 0.0001 estimate D2E/DX2 ! ! D29 D(12,8,9,11) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764740 -0.578352 -0.036598 2 1 0 -3.773370 -0.225999 -0.095012 3 1 0 -2.546423 -1.609038 -0.223476 4 1 0 -1.982091 1.311473 0.460951 5 6 0 -1.763774 0.280786 0.274074 6 6 0 -0.312100 -0.226339 0.358146 7 6 0 0.652167 0.911484 -0.025452 8 6 0 2.103841 0.404360 0.058621 9 6 0 2.380348 -0.901048 -0.178068 10 1 0 3.388978 -1.253401 -0.119653 11 1 0 1.590034 -1.579381 -0.423360 12 1 0 2.894154 1.082693 0.303912 13 1 0 0.444209 1.233688 -1.024370 14 1 0 0.521473 1.732199 0.648527 15 1 0 -0.104142 -0.548543 1.357065 16 1 0 -0.181406 -1.047053 -0.315832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 H 2.105120 2.425200 3.052261 0.000000 5 C 1.355200 2.105120 2.105120 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 2.272510 1.540000 7 C 3.727598 4.569911 4.077159 2.708485 2.514809 8 C 4.967682 5.912914 5.075263 4.204707 3.875582 9 C 5.157138 6.191190 4.977588 4.932997 4.333003 10 H 6.191190 7.235703 5.946952 5.980306 5.390696 11 H 4.485053 5.541260 4.141390 4.679650 3.898034 12 H 5.907461 6.806445 6.092900 4.884134 4.726546 13 H 3.815302 4.558767 4.203142 2.845902 2.732978 14 H 4.075197 4.778395 4.619116 2.545589 2.732978 15 H 3.003658 3.959267 3.096368 2.790944 2.148263 16 H 2.640315 3.691218 2.432624 3.067328 2.148263 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 C 2.514809 1.540000 0.000000 9 C 2.827019 2.509019 1.355200 0.000000 10 H 3.870547 3.490808 2.105120 1.070000 0.000000 11 H 2.461624 2.691159 2.105120 1.070000 1.853294 12 H 3.463607 2.272510 1.070000 2.105120 2.425200 13 H 2.148263 1.070000 2.148263 3.003658 3.959267 14 H 2.148263 1.070000 2.148263 3.327561 4.210284 15 H 1.070000 2.148263 2.732978 2.941697 3.857384 16 H 1.070000 2.148263 2.732978 2.569607 3.581719 11 12 13 14 15 11 H 0.000000 12 H 3.052261 0.000000 13 H 3.096367 2.790944 0.000000 14 H 3.641061 2.483995 1.747303 0.000000 15 H 2.665103 3.572092 3.024610 2.468846 0.000000 16 H 1.852819 3.791962 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 1 0 3.813678 0.140270 -0.270798 3 1 0 2.614248 1.551093 -0.195654 4 1 0 2.007024 -1.418722 0.161798 5 6 0 1.805857 -0.369396 0.103939 6 6 0 0.369104 0.150889 0.295363 7 6 0 -0.631633 -0.916169 -0.185793 8 6 0 -2.068387 -0.395883 0.005631 9 6 0 -2.323172 0.933132 -0.067649 10 1 0 -3.321436 1.294629 0.065354 11 1 0 -1.526075 1.620960 -0.258512 12 1 0 -2.865484 -1.083712 0.196492 13 1 0 -0.462157 -1.122656 -1.221911 14 1 0 -0.498164 -1.812576 0.383012 15 1 0 0.199628 0.357376 1.331481 16 1 0 0.235635 1.047297 -0.273442 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617414 1.6285621 1.4529472 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3561397287 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.01D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.595542596 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0096 ********************************************************************** 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) (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 -- -10.18655 -10.18522 -10.18136 -10.17950 -10.17141 Alpha occ. eigenvalues -- -10.17128 -0.80848 -0.76035 -0.70256 -0.63509 Alpha occ. eigenvalues -- -0.56033 -0.54450 -0.47302 -0.46643 -0.43407 Alpha occ. eigenvalues -- -0.41778 -0.39262 -0.37426 -0.35804 -0.34184 Alpha occ. eigenvalues -- -0.32057 -0.24792 -0.24648 Alpha virt. eigenvalues -- 0.01763 0.02101 0.11468 0.11669 0.13118 Alpha virt. eigenvalues -- 0.14823 0.16124 0.16494 0.18715 0.19849 Alpha virt. eigenvalues -- 0.21161 0.24292 0.24520 0.28455 0.31349 Alpha virt. eigenvalues -- 0.35389 0.36428 0.49775 0.51805 0.54905 Alpha virt. eigenvalues -- 0.55591 0.56534 0.59225 0.60239 0.62171 Alpha virt. eigenvalues -- 0.65240 0.66942 0.67777 0.68384 0.68856 Alpha virt. eigenvalues -- 0.75342 0.75626 0.79513 0.86669 0.87140 Alpha virt. eigenvalues -- 0.88342 0.90051 0.91155 0.92487 0.95323 Alpha virt. eigenvalues -- 0.95672 0.97189 1.02142 1.03775 1.11347 Alpha virt. eigenvalues -- 1.11967 1.15222 1.25468 1.26521 1.29156 Alpha virt. eigenvalues -- 1.37663 1.46022 1.51380 1.63756 1.66812 Alpha virt. eigenvalues -- 1.69220 1.71787 1.78402 1.86253 1.90716 Alpha virt. eigenvalues -- 1.93374 1.95365 1.99727 2.02262 2.06541 Alpha virt. eigenvalues -- 2.11834 2.15042 2.18880 2.24238 2.28557 Alpha virt. eigenvalues -- 2.31105 2.35645 2.40363 2.45912 2.49934 Alpha virt. eigenvalues -- 2.58076 2.61131 2.74148 2.77007 2.84678 Alpha virt. eigenvalues -- 2.90015 4.10969 4.12575 4.21243 4.25524 Alpha virt. eigenvalues -- 4.36867 4.54636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.025802 0.365893 0.371491 -0.047778 0.665611 -0.033798 2 H 0.365893 0.568494 -0.042182 -0.007363 -0.026031 0.004964 3 H 0.371491 -0.042182 0.571969 0.006134 -0.035639 -0.013600 4 H -0.047778 -0.007363 0.006134 0.597742 0.370946 -0.055038 5 C 0.665611 -0.026031 -0.035639 0.370946 4.827557 0.371236 6 C -0.033798 0.004964 -0.013600 -0.055038 0.371236 5.022981 7 C 0.001736 -0.000162 0.000262 -0.002566 -0.039963 0.375762 8 C -0.000126 0.000002 0.000000 0.000096 0.004677 -0.042533 9 C -0.000014 0.000000 -0.000009 0.000000 0.000918 -0.011867 10 H 0.000000 0.000000 0.000000 0.000000 -0.000014 0.000211 11 H -0.000015 -0.000001 -0.000008 0.000001 -0.000077 0.002559 12 H 0.000002 0.000000 0.000000 -0.000005 -0.000099 0.003378 13 H 0.000448 -0.000019 0.000019 0.000294 0.001143 -0.037533 14 H 0.000193 0.000006 0.000008 0.003664 -0.004140 -0.037660 15 H -0.003588 -0.000194 0.000671 0.001573 -0.033365 0.376203 16 H -0.006635 0.000083 0.005644 0.004311 -0.034931 0.377677 7 8 9 10 11 12 1 C 0.001736 -0.000126 -0.000014 0.000000 -0.000015 0.000002 2 H -0.000162 0.000002 0.000000 0.000000 -0.000001 0.000000 3 H 0.000262 0.000000 -0.000009 0.000000 -0.000008 0.000000 4 H -0.002566 0.000096 0.000000 0.000000 0.000001 -0.000005 5 C -0.039963 0.004677 0.000918 -0.000014 -0.000077 -0.000099 6 C 0.375762 -0.042533 -0.011867 0.000211 0.002559 0.003378 7 C 5.035607 0.368514 -0.044188 0.005591 -0.014711 -0.045976 8 C 0.368514 4.844245 0.678678 -0.029258 -0.041043 0.367427 9 C -0.044188 0.678678 5.015311 0.367389 0.371892 -0.047084 10 H 0.005591 -0.029258 0.367389 0.567630 -0.040343 -0.007147 11 H -0.014711 -0.041043 0.371892 -0.040343 0.570117 0.006134 12 H -0.045976 0.367427 -0.047084 -0.007147 0.006134 0.595842 13 H 0.370537 -0.028970 -0.005421 -0.000177 0.000755 0.002523 14 H 0.373213 -0.034140 0.004019 -0.000158 0.000208 -0.003874 15 H -0.042003 0.000426 0.001278 -0.000101 0.000129 0.000232 16 H -0.034945 -0.007211 -0.001145 0.000085 0.005050 -0.000126 13 14 15 16 1 C 0.000448 0.000193 -0.003588 -0.006635 2 H -0.000019 0.000006 -0.000194 0.000083 3 H 0.000019 0.000008 0.000671 0.005644 4 H 0.000294 0.003664 0.001573 0.004311 5 C 0.001143 -0.004140 -0.033365 -0.034931 6 C -0.037533 -0.037660 0.376203 0.377677 7 C 0.370537 0.373213 -0.042003 -0.034945 8 C -0.028970 -0.034140 0.000426 -0.007211 9 C -0.005421 0.004019 0.001278 -0.001145 10 H -0.000177 -0.000158 -0.000101 0.000085 11 H 0.000755 0.000208 0.000129 0.005050 12 H 0.002523 -0.003874 0.000232 -0.000126 13 H 0.571965 -0.038288 0.006037 -0.006119 14 H -0.038288 0.594155 -0.005953 0.005738 15 H 0.006037 -0.005953 0.571370 -0.036728 16 H -0.006119 0.005738 -0.036728 0.575990 Mulliken charges: 1 1 C -0.339222 2 H 0.136509 3 H 0.135240 4 H 0.127989 5 C -0.067828 6 C -0.302941 7 C -0.306708 8 C -0.080787 9 C -0.329757 10 H 0.136290 11 H 0.139352 12 H 0.128773 13 H 0.162807 14 H 0.143009 15 H 0.164013 16 H 0.153262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067473 5 C 0.060161 6 C 0.014334 7 C -0.000893 8 C 0.047986 9 C -0.054116 Electronic spatial extent (au): = 834.6054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1345 Y= -0.3328 Z= 0.0530 Tot= 0.3628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0648 YY= -35.7536 ZZ= -40.3201 XY= 0.1866 XZ= -0.6870 YZ= -0.5742 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0186 YY= 2.2926 ZZ= -2.2740 XY= 0.1866 XZ= -0.6870 YZ= -0.5742 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2211 YYY= 0.0405 ZZZ= 0.5530 XYY= 0.2951 XXY= -2.1961 XXZ= 0.2825 XZZ= -0.4199 YZZ= -1.2398 YYZ= -0.0662 XYZ= -0.1259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -859.5842 YYYY= -172.8640 ZZZZ= -61.4160 XXXY= -5.3315 XXXZ= -14.7820 YYYX= 1.2018 YYYZ= -2.8206 ZZZX= 0.4045 ZZZY= 0.9782 XXYY= -171.1914 XXZZ= -180.3668 YYZZ= -40.8629 XXYZ= -1.6914 YYXZ= -0.6278 ZZXY= 1.1892 N-N= 2.153561397287D+02 E-N=-9.728439457411D+02 KE= 2.323725400076D+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 0.023978331 0.031758264 0.008830746 2 1 -0.012992266 -0.000695465 -0.001276920 3 1 -0.001550992 -0.012183765 -0.003275791 4 1 0.000061324 0.013091047 0.003796630 5 6 -0.004538725 -0.048185849 -0.009805644 6 6 -0.026684872 0.043983515 -0.009103666 7 6 0.026858383 -0.032192588 0.013923429 8 6 -0.019755674 -0.030968466 -0.011933762 9 6 0.002043136 0.038191477 0.007942087 10 1 0.009847314 -0.007655765 -0.000879671 11 1 -0.000284723 -0.011011188 -0.002496720 12 1 0.008524634 0.009958593 0.002307156 13 1 -0.004616917 0.009678802 -0.016373851 14 1 -0.003316881 0.016102010 0.008812511 15 1 0.005905214 -0.006976935 0.016326486 16 1 -0.003477286 -0.012893687 -0.006793022 ------------------------------------------------------------------- Cartesian Forces: Max 0.048185849 RMS 0.017129312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033111762 RMS 0.009993424 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=-2.48668905D-02 EMin= 2.36824132D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19365632 RMS(Int)= 0.01032354 Iteration 2 RMS(Cart)= 0.01879263 RMS(Int)= 0.00058535 Iteration 3 RMS(Cart)= 0.00026732 RMS(Int)= 0.00057625 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00057625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01208 0.00000 0.03042 0.03042 2.05243 R2 2.02201 0.01200 0.00000 0.03022 0.03022 2.05223 R3 2.56096 -0.01990 0.00000 -0.03527 -0.03527 2.52568 R4 2.02201 0.01325 0.00000 0.03337 0.03337 2.05538 R5 2.91018 -0.00993 0.00000 -0.03204 -0.03204 2.87814 R6 2.91018 0.00595 0.00000 0.01919 0.01919 2.92937 R7 2.02201 0.01849 0.00000 0.04656 0.04656 2.06856 R8 2.02201 0.01374 0.00000 0.03461 0.03461 2.05661 R9 2.91018 0.00056 0.00000 0.00181 0.00181 2.91199 R10 2.02201 0.01910 0.00000 0.04809 0.04809 2.07010 R11 2.02201 0.01831 0.00000 0.04609 0.04609 2.06810 R12 2.56096 -0.01726 0.00000 -0.03059 -0.03059 2.53036 R13 2.02201 0.01314 0.00000 0.03309 0.03309 2.05510 R14 2.02201 0.01176 0.00000 0.02960 0.02960 2.05161 R15 2.02201 0.00775 0.00000 0.01952 0.01952 2.04153 A1 2.09440 -0.00616 0.00000 -0.03334 -0.03334 2.06106 A2 2.09440 0.00387 0.00000 0.02095 0.02095 2.11534 A3 2.09440 0.00229 0.00000 0.01239 0.01239 2.10679 A4 2.09440 -0.00439 0.00000 -0.01393 -0.01393 2.08047 A5 2.09440 0.01479 0.00000 0.06041 0.06041 2.15480 A6 2.09440 -0.01041 0.00000 -0.04648 -0.04649 2.04791 A7 1.91063 0.00897 0.00000 0.04161 0.04146 1.95210 A8 1.91063 -0.00108 0.00000 0.00035 0.00018 1.91082 A9 1.91063 -0.00609 0.00000 -0.03472 -0.03534 1.87529 A10 1.91063 -0.00359 0.00000 -0.01286 -0.01291 1.89772 A11 1.91063 0.00188 0.00000 0.02273 0.02304 1.93368 A12 1.91063 -0.00010 0.00000 -0.01712 -0.01730 1.89333 A13 1.91063 0.03243 0.00000 0.14748 0.14626 2.05689 A14 1.91063 -0.00751 0.00000 -0.01664 -0.01925 1.89139 A15 1.91063 -0.00853 0.00000 -0.03455 -0.03446 1.87617 A16 1.91063 -0.00817 0.00000 -0.01437 -0.01701 1.89362 A17 1.91063 -0.01014 0.00000 -0.04048 -0.04050 1.87013 A18 1.91063 0.00191 0.00000 -0.04144 -0.04331 1.86733 A19 2.09440 0.03311 0.00000 0.13522 0.13514 2.22953 A20 2.09440 -0.01854 0.00000 -0.07833 -0.07841 2.01599 A21 2.09440 -0.01458 0.00000 -0.05690 -0.05698 2.03741 A22 2.09440 0.00015 0.00000 0.00080 0.00079 2.09518 A23 2.09440 0.00822 0.00000 0.04446 0.04444 2.13883 A24 2.09440 -0.00837 0.00000 -0.04526 -0.04528 2.04912 D1 0.00000 -0.00040 0.00000 -0.00719 -0.00716 -0.00716 D2 -3.14159 -0.00056 0.00000 -0.01144 -0.01146 3.13013 D3 3.14159 -0.00037 0.00000 -0.00649 -0.00647 3.13513 D4 0.00000 -0.00052 0.00000 -0.01074 -0.01077 -0.01077 D5 2.61799 0.00052 0.00000 -0.01878 -0.01914 2.59886 D6 -1.57080 0.00096 0.00000 -0.00883 -0.00892 -1.57972 D7 0.52360 -0.00355 0.00000 -0.05085 -0.05045 0.47315 D8 -0.52360 0.00036 0.00000 -0.02304 -0.02336 -0.54696 D9 1.57080 0.00080 0.00000 -0.01309 -0.01314 1.55765 D10 -2.61799 -0.00371 0.00000 -0.05510 -0.05468 -2.67267 D11 3.14159 -0.00077 0.00000 -0.03249 -0.03311 3.10848 D12 -1.04720 0.00449 0.00000 0.03003 0.02987 -1.01732 D13 1.04720 -0.00299 0.00000 -0.05206 -0.05200 0.99520 D14 1.04720 -0.00275 0.00000 -0.05053 -0.05094 0.99626 D15 3.14159 0.00251 0.00000 0.01199 0.01205 -3.12955 D16 -1.04720 -0.00497 0.00000 -0.07010 -0.06982 -1.11702 D17 -1.04720 -0.00158 0.00000 -0.03560 -0.03572 -1.08292 D18 1.04720 0.00368 0.00000 0.02692 0.02726 1.07446 D19 3.14159 -0.00380 0.00000 -0.05518 -0.05461 3.08698 D20 0.52360 0.00144 0.00000 0.03095 0.03154 0.55513 D21 -2.61799 0.00051 0.00000 0.00576 0.00646 -2.61154 D22 -1.57080 -0.00422 0.00000 -0.03019 -0.03033 -1.60112 D23 1.57080 -0.00515 0.00000 -0.05538 -0.05541 1.51539 D24 2.61799 0.00465 0.00000 0.05415 0.05354 2.67153 D25 -0.52360 0.00371 0.00000 0.02896 0.02846 -0.49514 D26 -3.14159 -0.00094 0.00000 -0.02183 -0.02191 3.11968 D27 0.00000 -0.00034 0.00000 -0.01010 -0.01018 -0.01018 D28 0.00000 -0.00001 0.00000 0.00335 0.00343 0.00343 D29 -3.14159 0.00059 0.00000 0.01508 0.01516 -3.12643 Item Value Threshold Converged? Maximum Force 0.033112 0.000450 NO RMS Force 0.009993 0.000300 NO Maximum Displacement 0.862266 0.001800 NO RMS Displacement 0.205094 0.001200 NO Predicted change in Energy=-1.394398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905574 -0.459739 -0.024655 2 1 0 -3.898557 -0.020894 -0.056439 3 1 0 -2.806439 -1.517319 -0.250655 4 1 0 -1.959839 1.334155 0.500070 5 6 0 -1.833114 0.275754 0.283890 6 6 0 -0.420543 -0.288929 0.357677 7 6 0 0.644280 0.767895 -0.032525 8 6 0 2.127367 0.355521 0.037863 9 6 0 2.651869 -0.857611 -0.176978 10 1 0 3.725641 -1.004629 -0.113200 11 1 0 2.046326 -1.716653 -0.426937 12 1 0 2.825685 1.156480 0.269159 13 1 0 0.428394 1.116735 -1.048258 14 1 0 0.515931 1.626075 0.634369 15 1 0 -0.217592 -0.632709 1.376919 16 1 0 -0.376679 -1.146602 -0.310827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086099 0.000000 3 H 1.085992 1.862721 0.000000 4 H 2.094709 2.429915 3.067771 0.000000 5 C 1.336533 2.114209 2.109078 1.087660 0.000000 6 C 2.520066 3.512821 2.751637 2.241452 1.523045 7 C 3.756143 4.610871 4.144544 2.717672 2.545545 8 C 5.098927 6.038406 5.285188 4.228074 3.968917 9 C 5.573750 6.604749 5.498525 5.150736 4.648870 10 H 6.654154 7.687610 6.553610 6.178243 5.718113 11 H 5.124742 6.193101 4.860055 5.120168 4.418712 12 H 5.962032 6.834300 6.256215 4.794385 4.741340 13 H 3.827320 4.582621 4.247182 2.854514 2.756136 14 H 4.060988 4.762082 4.658576 2.496535 2.732071 15 H 3.036376 3.997291 3.183341 2.769989 2.151727 16 H 2.636093 3.706152 2.458615 3.052557 2.120846 6 7 8 9 10 6 C 0.000000 7 C 1.550156 0.000000 8 C 2.647536 1.540959 0.000000 9 C 3.170012 2.587189 1.339010 0.000000 10 H 4.233768 3.555718 2.104117 1.085664 0.000000 11 H 2.956258 2.879978 2.125209 1.080332 1.850813 12 H 3.554581 2.236189 1.087511 2.070220 2.372027 13 H 2.161768 1.095450 2.155369 3.098550 4.030677 14 H 2.149600 1.094392 2.137019 3.374791 4.216835 15 H 1.094636 2.165882 2.875500 3.270930 4.231768 16 H 1.088312 2.187489 2.940783 3.045248 4.109530 11 12 13 14 15 11 H 0.000000 12 H 3.057261 0.000000 13 H 3.321420 2.735721 0.000000 14 H 3.826527 2.385134 1.760206 0.000000 15 H 3.090979 3.699981 3.059303 2.488280 0.000000 16 H 2.491865 3.986942 2.512895 3.062333 1.771407 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 2.938686 0.449627 -0.153297 2 1 0 3.931884 0.026161 -0.270963 3 1 0 2.826288 1.525182 -0.252932 4 1 0 2.021429 -1.400847 0.196262 5 6 0 1.881820 -0.325845 0.107467 6 6 0 0.470279 0.214088 0.296390 7 6 0 -0.603204 -0.800657 -0.173619 8 6 0 -2.084619 -0.412271 -0.002973 9 6 0 -2.622413 0.812743 -0.058357 10 1 0 -3.693784 0.941930 0.060556 11 1 0 -2.030564 1.700091 -0.229954 12 1 0 -2.770141 -1.240611 0.160098 13 1 0 -0.423276 -1.029168 -1.229753 14 1 0 -0.446297 -1.728264 0.385505 15 1 0 0.303429 0.437286 1.354961 16 1 0 0.397741 1.142127 -0.267440 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7791370 1.4540303 1.3333851 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3863568253 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\anti4-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.002359 -0.001626 -0.010925 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605658147 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0105 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 0.004593102 0.006276387 0.000922933 2 1 -0.001066486 -0.001828626 -0.000130250 3 1 -0.002351985 -0.001455126 -0.000970706 4 1 0.000624822 0.002047940 0.001854412 5 6 0.002441946 -0.008294218 -0.001594502 6 6 -0.001280658 0.012472651 -0.003053523 7 6 0.010458686 -0.008701843 0.004448874 8 6 -0.010599736 -0.006134196 -0.001892033 9 6 -0.003594041 0.010217060 0.002139212 10 1 0.000338781 -0.002006874 -0.000415286 11 1 -0.002099401 -0.004611741 -0.000412378 12 1 -0.000992341 0.003600385 0.000239968 13 1 -0.000240696 0.003262198 -0.001825401 14 1 -0.000895313 0.003481592 -0.000711141 15 1 0.001626587 -0.002291375 0.001770261 16 1 0.003036731 -0.006034215 -0.000370439 ------------------------------------------------------------------- Cartesian Forces: Max 0.012472651 RMS 0.004413651 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 0.016610059 RMS 0.003386753 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-02 DEPred=-1.39D-02 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0421D+00 Trust test= 7.25D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00241 0.01233 0.01235 Eigenvalues --- 0.02679 0.02681 0.02681 0.02684 0.03470 Eigenvalues --- 0.04066 0.05213 0.05350 0.09152 0.10015 Eigenvalues --- 0.12719 0.13301 0.15256 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16078 0.20798 0.21991 Eigenvalues --- 0.22020 0.24794 0.28273 0.28519 0.32648 Eigenvalues --- 0.35890 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38644 Eigenvalues --- 0.52955 0.54022 RFO step: Lambda=-3.73746824D-03 EMin= 2.35399472D-03 Quartic linear search produced a step of -0.06499. Iteration 1 RMS(Cart)= 0.09740460 RMS(Int)= 0.00446659 Iteration 2 RMS(Cart)= 0.00637410 RMS(Int)= 0.00006963 Iteration 3 RMS(Cart)= 0.00001950 RMS(Int)= 0.00006881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05243 0.00024 -0.00198 0.00672 0.00474 2.05717 R2 2.05223 0.00140 -0.00196 0.00956 0.00760 2.05983 R3 2.52568 -0.00255 0.00229 -0.01159 -0.00930 2.51638 R4 2.05538 0.00229 -0.00217 0.01239 0.01022 2.06560 R5 2.87814 -0.00514 0.00208 -0.02292 -0.02084 2.85730 R6 2.92937 -0.00624 -0.00125 -0.01631 -0.01756 2.91181 R7 2.06856 0.00267 -0.00303 0.01599 0.01296 2.08152 R8 2.05661 0.00510 -0.00225 0.01961 0.01736 2.07397 R9 2.91199 -0.01661 -0.00012 -0.05316 -0.05327 2.85872 R10 2.07010 0.00278 -0.00313 0.01657 0.01344 2.08354 R11 2.06810 0.00240 -0.00300 0.01523 0.01223 2.08033 R12 2.53036 -0.00557 0.00199 -0.01581 -0.01382 2.51654 R13 2.05510 0.00207 -0.00215 0.01178 0.00963 2.06473 R14 2.05161 0.00058 -0.00192 0.00740 0.00548 2.05709 R15 2.04153 0.00494 -0.00127 0.01616 0.01489 2.05642 A1 2.06106 -0.00316 0.00217 -0.02421 -0.02204 2.03901 A2 2.11534 0.00108 -0.00136 0.01007 0.00871 2.12405 A3 2.10679 0.00208 -0.00081 0.01414 0.01333 2.12012 A4 2.08047 -0.00104 0.00091 -0.00544 -0.00455 2.07591 A5 2.15480 0.00430 -0.00393 0.02959 0.02564 2.18045 A6 2.04791 -0.00326 0.00302 -0.02418 -0.02118 2.02673 A7 1.95210 -0.00076 -0.00269 0.01027 0.00752 1.95961 A8 1.91082 0.00046 -0.00001 0.00496 0.00499 1.91581 A9 1.87529 0.00243 0.00230 0.01872 0.02103 1.89632 A10 1.89772 0.00047 0.00084 -0.00459 -0.00382 1.89390 A11 1.93368 -0.00093 -0.00150 -0.00252 -0.00425 1.92943 A12 1.89333 -0.00168 0.00112 -0.02786 -0.02682 1.86652 A13 2.05689 -0.01074 -0.00951 -0.01637 -0.02579 2.03110 A14 1.89139 0.00343 0.00125 0.00337 0.00462 1.89601 A15 1.87617 0.00414 0.00224 0.02118 0.02353 1.89970 A16 1.89362 0.00294 0.00111 -0.00247 -0.00130 1.89232 A17 1.87013 0.00354 0.00263 0.01455 0.01736 1.88749 A18 1.86733 -0.00289 0.00281 -0.02138 -0.01847 1.84886 A19 2.22953 -0.00501 -0.00878 0.00547 -0.00336 2.22617 A20 2.01599 -0.00069 0.00510 -0.02276 -0.01771 1.99827 A21 2.03741 0.00570 0.00370 0.01765 0.02131 2.05872 A22 2.09518 0.00211 -0.00005 0.01221 0.01210 2.10728 A23 2.13883 -0.00013 -0.00289 0.00766 0.00471 2.14355 A24 2.04912 -0.00198 0.00294 -0.01967 -0.01679 2.03233 D1 -0.00716 -0.00026 0.00047 -0.00606 -0.00557 -0.01273 D2 3.13013 -0.00046 0.00075 -0.01729 -0.01657 3.11356 D3 3.13513 -0.00018 0.00042 -0.00362 -0.00317 3.13195 D4 -0.01077 -0.00038 0.00070 -0.01485 -0.01418 -0.02494 D5 2.59886 -0.00087 0.00124 -0.10339 -0.10208 2.49678 D6 -1.57972 -0.00047 0.00058 -0.09916 -0.09857 -1.67829 D7 0.47315 -0.00085 0.00328 -0.11909 -0.11595 0.35720 D8 -0.54696 -0.00106 0.00152 -0.11439 -0.11277 -0.65973 D9 1.55765 -0.00066 0.00085 -0.11016 -0.10926 1.44839 D10 -2.67267 -0.00105 0.00355 -0.13009 -0.12664 -2.79931 D11 3.10848 0.00008 0.00215 0.01734 0.01949 3.12797 D12 -1.01732 -0.00106 -0.00194 0.00459 0.00266 -1.01466 D13 0.99520 -0.00056 0.00338 -0.00776 -0.00433 0.99087 D14 0.99626 -0.00032 0.00331 0.00767 0.01101 1.00727 D15 -3.12955 -0.00146 -0.00078 -0.00507 -0.00582 -3.13537 D16 -1.11702 -0.00096 0.00454 -0.01742 -0.01282 -1.12984 D17 -1.08292 0.00201 0.00232 0.04622 0.04846 -1.03447 D18 1.07446 0.00087 -0.00177 0.03347 0.03162 1.10608 D19 3.08698 0.00137 0.00355 0.02112 0.02463 3.11161 D20 0.55513 -0.00152 -0.00205 -0.13616 -0.13810 0.41703 D21 -2.61154 -0.00121 -0.00042 -0.11819 -0.11866 -2.73020 D22 -1.60112 -0.00062 0.00197 -0.12632 -0.12432 -1.72544 D23 1.51539 -0.00030 0.00360 -0.10835 -0.10488 1.41051 D24 2.67153 -0.00053 -0.00348 -0.10764 -0.11101 2.56052 D25 -0.49514 -0.00022 -0.00185 -0.08967 -0.09157 -0.58671 D26 3.11968 0.00012 0.00142 0.00812 0.00966 3.12934 D27 -0.01018 -0.00058 0.00066 -0.01209 -0.01131 -0.02149 D28 0.00343 -0.00012 -0.00022 -0.00954 -0.00988 -0.00644 D29 -3.12643 -0.00081 -0.00099 -0.02975 -0.03085 3.12591 Item Value Threshold Converged? Maximum Force 0.016610 0.000450 NO RMS Force 0.003387 0.000300 NO Maximum Displacement 0.360383 0.001800 NO RMS Displacement 0.097234 0.001200 NO Predicted change in Energy=-2.340151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.867777 -0.455826 -0.072607 2 1 0 -3.870504 -0.032509 -0.052332 3 1 0 -2.773815 -1.481137 -0.430433 4 1 0 -1.946046 1.270758 0.666315 5 6 0 -1.805366 0.242386 0.323592 6 6 0 -0.388025 -0.283072 0.358757 7 6 0 0.643295 0.791466 -0.036221 8 6 0 2.095737 0.369090 -0.014430 9 6 0 2.584006 -0.864607 -0.128452 10 1 0 3.657842 -1.041992 -0.108893 11 1 0 1.949740 -1.742271 -0.236231 12 1 0 2.804931 1.191640 0.104918 13 1 0 0.401737 1.156501 -1.048173 14 1 0 0.528139 1.657906 0.633051 15 1 0 -0.148706 -0.641698 1.372367 16 1 0 -0.318032 -1.149107 -0.311755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088609 0.000000 3 H 1.090014 1.855859 0.000000 4 H 2.092053 2.432796 3.075871 0.000000 5 C 1.331612 2.116998 2.115887 1.093068 0.000000 6 C 2.522913 3.515599 2.783913 2.221803 1.512018 7 C 3.726216 4.588418 4.122713 2.725429 2.535132 8 C 5.031933 5.979863 5.225795 4.196716 3.917770 9 C 5.467372 6.508370 5.401624 5.070779 4.549325 10 H 6.551993 7.595937 6.454645 6.111736 5.628794 11 H 4.989006 6.068966 4.734752 5.007003 4.284050 12 H 5.909761 6.788571 6.209085 4.784684 4.712084 13 H 3.773731 4.545050 4.174070 2.909399 2.754750 14 H 4.061781 4.761860 4.678406 2.504512 2.746763 15 H 3.084777 4.031459 3.293318 2.717798 2.150827 16 H 2.653117 3.732848 2.480967 3.076166 2.133561 6 7 8 9 10 6 C 0.000000 7 C 1.540864 0.000000 8 C 2.594930 1.512767 0.000000 9 C 3.067331 2.552928 1.331696 0.000000 10 H 4.142909 3.529072 2.107190 1.088565 0.000000 11 H 2.819293 2.857731 2.127994 1.088211 1.850465 12 H 3.526213 2.202891 1.092606 2.081206 2.400476 13 H 2.162301 1.102564 2.135012 3.113368 4.039535 14 H 2.163791 1.100865 2.130174 3.342087 4.199402 15 H 1.101495 2.159941 2.825318 3.125677 4.104165 16 H 1.097498 2.183093 2.866986 2.921706 3.982487 11 12 13 14 15 11 H 0.000000 12 H 3.074991 0.000000 13 H 3.385032 2.665745 0.000000 14 H 3.786529 2.383298 1.758948 0.000000 15 H 2.863969 3.700205 3.065211 2.508562 0.000000 16 H 2.345279 3.924998 2.525115 3.080258 1.767032 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 2.901479 0.435865 -0.196214 2 1 0 3.904645 0.016709 -0.251323 3 1 0 2.794850 1.491239 -0.447104 4 1 0 2.006228 -1.359275 0.397662 5 6 0 1.853410 -0.302544 0.163643 6 6 0 0.437634 0.211057 0.297769 7 6 0 -0.605477 -0.823157 -0.167616 8 6 0 -2.056703 -0.410944 -0.055867 9 6 0 -2.549440 0.825981 -0.030530 10 1 0 -3.622160 0.996178 0.042118 11 1 0 -1.919790 1.712583 -0.071541 12 1 0 -2.760895 -1.244157 0.004606 13 1 0 -0.397544 -1.084956 -1.218269 14 1 0 -0.467395 -1.751274 0.408089 15 1 0 0.231999 0.466323 1.349360 16 1 0 0.344648 1.139078 -0.280705 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5071090 1.5023017 1.3738674 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9119476114 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.10D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\anti4-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005588 0.000929 0.001590 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608358561 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0104 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 -0.001967007 -0.000571827 -0.001556748 2 1 0.001019994 -0.000911997 -0.000350961 3 1 -0.000815066 0.000955767 0.000250964 4 1 0.000203876 -0.001094477 0.000909416 5 6 0.002919430 0.000485623 0.001531185 6 6 -0.000609079 0.001921924 -0.001379132 7 6 0.000558422 -0.001848040 -0.000440747 8 6 -0.001154596 0.003499181 0.001369908 9 6 0.001011662 -0.002779902 0.001066352 10 1 -0.001396071 -0.000560204 -0.000257807 11 1 0.000433839 0.000572786 -0.000041684 12 1 -0.000505166 -0.000529639 -0.001624649 13 1 0.000017720 0.001578182 0.001438572 14 1 -0.000786680 -0.000564976 -0.001326658 15 1 0.000122443 0.000202414 -0.000929345 16 1 0.000946278 -0.000354815 0.001341335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499181 RMS 0.001255632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003351637 RMS 0.001036628 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= -2.70D-03 DEPred=-2.34D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 8.4853D-01 1.2460D+00 Trust test= 1.15D+00 RLast= 4.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00240 0.00241 0.01247 0.01265 Eigenvalues --- 0.02680 0.02681 0.02683 0.02716 0.03566 Eigenvalues --- 0.03949 0.05104 0.05336 0.09199 0.09876 Eigenvalues --- 0.12725 0.13184 0.15341 0.15999 0.16000 Eigenvalues --- 0.16000 0.16060 0.16200 0.20962 0.21980 Eigenvalues --- 0.22090 0.25247 0.27831 0.28595 0.30780 Eigenvalues --- 0.37077 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37500 0.38836 Eigenvalues --- 0.53960 0.56192 RFO step: Lambda=-1.76412932D-03 EMin= 1.82802953D-03 Quartic linear search produced a step of 0.48881. Iteration 1 RMS(Cart)= 0.15678475 RMS(Int)= 0.01734907 Iteration 2 RMS(Cart)= 0.02816601 RMS(Int)= 0.00034995 Iteration 3 RMS(Cart)= 0.00052842 RMS(Int)= 0.00005195 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00005195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05717 -0.00130 0.00232 -0.00335 -0.00103 2.05614 R2 2.05983 -0.00105 0.00371 -0.00330 0.00041 2.06024 R3 2.51638 0.00218 -0.00455 0.00491 0.00037 2.51675 R4 2.06560 -0.00077 0.00500 -0.00281 0.00218 2.06778 R5 2.85730 -0.00169 -0.01019 -0.00433 -0.01452 2.84278 R6 2.91181 -0.00171 -0.00858 -0.00121 -0.00980 2.90201 R7 2.08152 -0.00089 0.00634 -0.00294 0.00340 2.08492 R8 2.07397 -0.00048 0.00848 -0.00369 0.00479 2.07876 R9 2.85872 -0.00159 -0.02604 0.00788 -0.01816 2.84056 R10 2.08354 -0.00080 0.00657 -0.00263 0.00394 2.08749 R11 2.08033 -0.00117 0.00598 -0.00372 0.00226 2.08260 R12 2.51654 0.00252 -0.00676 0.00735 0.00059 2.51713 R13 2.06473 -0.00090 0.00471 -0.00313 0.00158 2.06630 R14 2.05709 -0.00129 0.00268 -0.00359 -0.00091 2.05618 R15 2.05642 -0.00071 0.00728 -0.00502 0.00226 2.05868 A1 2.03901 -0.00087 -0.01078 -0.00330 -0.01408 2.02493 A2 2.12405 0.00023 0.00426 0.00103 0.00528 2.12933 A3 2.12012 0.00064 0.00652 0.00229 0.00880 2.12892 A4 2.07591 -0.00021 -0.00223 -0.00040 -0.00264 2.07327 A5 2.18045 0.00100 0.01254 0.00346 0.01599 2.19643 A6 2.02673 -0.00079 -0.01035 -0.00292 -0.01328 2.01345 A7 1.95961 0.00046 0.00367 0.00649 0.01008 1.96969 A8 1.91581 -0.00035 0.00244 -0.00322 -0.00075 1.91506 A9 1.89632 0.00082 0.01028 0.00406 0.01432 1.91063 A10 1.89390 0.00023 -0.00187 0.00077 -0.00117 1.89273 A11 1.92943 -0.00081 -0.00208 -0.00397 -0.00629 1.92314 A12 1.86652 -0.00040 -0.01311 -0.00474 -0.01792 1.84860 A13 2.03110 -0.00335 -0.01261 0.00168 -0.01089 2.02021 A14 1.89601 0.00101 0.00226 0.00227 0.00447 1.90048 A15 1.89970 0.00105 0.01150 -0.00299 0.00859 1.90829 A16 1.89232 0.00130 -0.00064 0.00845 0.00777 1.90009 A17 1.88749 0.00139 0.00848 0.00308 0.01166 1.89916 A18 1.84886 -0.00127 -0.00903 -0.01419 -0.02322 1.82564 A19 2.22617 -0.00257 -0.00164 -0.00313 -0.00484 2.22133 A20 1.99827 0.00130 -0.00866 0.00632 -0.00240 1.99588 A21 2.05872 0.00127 0.01042 -0.00331 0.00704 2.06577 A22 2.10728 0.00108 0.00591 0.00531 0.01118 2.11846 A23 2.14355 -0.00052 0.00230 -0.00189 0.00038 2.14393 A24 2.03233 -0.00056 -0.00821 -0.00329 -0.01153 2.02080 D1 -0.01273 0.00009 -0.00272 0.00308 0.00036 -0.01237 D2 3.11356 0.00017 -0.00810 0.01455 0.00645 3.12001 D3 3.13195 -0.00003 -0.00155 -0.00298 -0.00453 3.12742 D4 -0.02494 0.00005 -0.00693 0.00850 0.00157 -0.02338 D5 2.49678 -0.00095 -0.04990 -0.16385 -0.21367 2.28311 D6 -1.67829 -0.00060 -0.04818 -0.16081 -0.20896 -1.88725 D7 0.35720 -0.00081 -0.05668 -0.16597 -0.22276 0.13444 D8 -0.65973 -0.00087 -0.05512 -0.15265 -0.20769 -0.86742 D9 1.44839 -0.00052 -0.05341 -0.14960 -0.20298 1.24541 D10 -2.79931 -0.00073 -0.06190 -0.15476 -0.21677 -3.01608 D11 3.12797 -0.00031 0.00953 -0.04759 -0.03807 3.08991 D12 -1.01466 -0.00018 0.00130 -0.03334 -0.03202 -1.04669 D13 0.99087 -0.00059 -0.00212 -0.05049 -0.05257 0.93830 D14 1.00727 -0.00033 0.00538 -0.04824 -0.04284 0.96443 D15 -3.13537 -0.00020 -0.00285 -0.03399 -0.03680 3.11102 D16 -1.12984 -0.00061 -0.00626 -0.05114 -0.05735 -1.18719 D17 -1.03447 0.00048 0.02369 -0.04072 -0.01711 -1.05158 D18 1.10608 0.00061 0.01546 -0.02647 -0.01107 1.09501 D19 3.11161 0.00020 0.01204 -0.04362 -0.03162 3.07999 D20 0.41703 -0.00076 -0.06751 -0.15574 -0.22319 0.19384 D21 -2.73020 -0.00095 -0.05800 -0.18225 -0.24024 -2.97044 D22 -1.72544 -0.00074 -0.06077 -0.16675 -0.22752 -1.95296 D23 1.41051 -0.00094 -0.05127 -0.19325 -0.24456 1.16595 D24 2.56052 -0.00063 -0.05426 -0.15603 -0.21028 2.35023 D25 -0.58671 -0.00083 -0.04476 -0.18253 -0.22733 -0.81404 D26 3.12934 -0.00023 0.00472 -0.02016 -0.01541 3.11393 D27 -0.02149 0.00000 -0.00553 -0.00203 -0.00753 -0.02902 D28 -0.00644 -0.00003 -0.00483 0.00712 0.00226 -0.00418 D29 3.12591 0.00020 -0.01508 0.02525 0.01014 3.13605 Item Value Threshold Converged? Maximum Force 0.003352 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.692729 0.001800 NO RMS Displacement 0.173569 0.001200 NO Predicted change in Energy=-1.748334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846219 -0.399947 -0.138836 2 1 0 -3.850985 0.002855 -0.028939 3 1 0 -2.758139 -1.310239 -0.732316 4 1 0 -1.933235 1.104912 0.991004 5 6 0 -1.786619 0.185086 0.416767 6 6 0 -0.367734 -0.309229 0.342992 7 6 0 0.625073 0.787031 -0.070361 8 6 0 2.072128 0.381093 -0.097464 9 6 0 2.565699 -0.852680 -0.005584 10 1 0 3.635997 -1.040365 -0.061853 11 1 0 1.936938 -1.731878 0.130346 12 1 0 2.771113 1.211743 -0.228057 13 1 0 0.342211 1.168051 -1.067890 14 1 0 0.511644 1.653929 0.600581 15 1 0 -0.060211 -0.706336 1.325330 16 1 0 -0.310505 -1.156498 -0.356247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088063 0.000000 3 H 1.090233 1.847503 0.000000 4 H 2.091573 2.435689 3.079489 0.000000 5 C 1.331807 2.119781 2.121377 1.094223 0.000000 6 C 2.526514 3.516925 2.805769 2.206922 1.504335 7 C 3.669260 4.544419 4.035202 2.787917 2.532961 8 C 4.980148 5.935573 5.157046 4.213265 3.897792 9 C 5.432456 6.473509 5.392658 5.006572 4.494220 10 H 6.514229 7.559384 6.434853 6.060286 5.579926 11 H 4.972433 6.044396 4.792256 4.875074 4.197817 12 H 5.844648 6.734481 6.098139 4.860906 4.716221 13 H 3.672579 4.474370 3.983303 3.069313 2.775309 14 H 4.005045 4.706896 4.610248 2.535997 2.733733 15 H 3.162198 4.087415 3.446364 2.626902 2.144902 16 H 2.655086 3.739817 2.481125 3.092299 2.139231 6 7 8 9 10 6 C 0.000000 7 C 1.535680 0.000000 8 C 2.573611 1.503159 0.000000 9 C 3.003644 2.541432 1.332010 0.000000 10 H 4.090028 3.522089 2.113646 1.088085 0.000000 11 H 2.716738 2.847134 2.129511 1.089406 1.844432 12 H 3.534376 2.193338 1.093441 2.086511 2.418189 13 H 2.162629 1.104650 2.133927 3.186808 4.091240 14 H 2.166483 1.102062 2.131311 3.296917 4.178471 15 H 1.103292 2.155855 2.784549 2.947567 3.962046 16 H 1.100033 2.175854 2.847471 2.913386 3.959170 11 12 13 14 15 11 H 0.000000 12 H 3.080455 0.000000 13 H 3.519732 2.570368 0.000000 14 H 3.703548 2.446910 1.746018 0.000000 15 H 2.543291 3.756119 3.066394 2.534389 0.000000 16 H 2.370408 3.888620 2.517141 3.080575 1.758691 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 2.878664 0.373473 -0.276740 2 1 0 3.887320 -0.028657 -0.207547 3 1 0 2.771491 1.302233 -0.837566 4 1 0 2.001731 -1.171006 0.827911 5 6 0 1.836542 -0.233577 0.288221 6 6 0 0.414632 0.257179 0.269420 7 6 0 -0.585720 -0.829026 -0.152206 8 6 0 -2.034234 -0.428231 -0.126491 9 6 0 -2.528945 0.799908 0.019060 10 1 0 -3.600964 0.985028 -0.001784 11 1 0 -1.899437 1.676733 0.166378 12 1 0 -2.733944 -1.256991 -0.264975 13 1 0 -0.329153 -1.176247 -1.168996 14 1 0 -0.451216 -1.716834 0.486735 15 1 0 0.132945 0.620873 1.272232 16 1 0 0.335591 1.126515 -0.399968 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4908273 1.5204398 1.4039105 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7155275170 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\anti4-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 0.027430 0.001279 -0.001349 Ang= 3.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610153778 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0103 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 -0.002022439 -0.001537492 -0.002498151 2 1 0.001005263 0.000273695 0.000044408 3 1 0.000483893 0.000672811 0.000970025 4 1 -0.000208539 -0.001440701 -0.000011434 5 6 0.000900022 0.002634908 0.002585630 6 6 0.000334457 -0.004045594 -0.000563182 7 6 -0.003314243 0.001634610 -0.001276886 8 6 0.002544742 0.003358136 -0.001702265 9 6 0.000880994 -0.004118461 0.001148970 10 1 -0.000823165 0.000665346 0.000422369 11 1 0.000498256 0.001672355 -0.000394033 12 1 -0.000501446 -0.001332231 -0.000494417 13 1 0.001002105 -0.000383485 0.001709994 14 1 0.000180874 -0.001024537 0.000116160 15 1 -0.000858593 0.001512255 -0.000799767 16 1 -0.000102181 0.001458386 0.000742577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004118461 RMS 0.001594600 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 0.002454347 RMS 0.000781993 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= -1.80D-03 DEPred=-1.75D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-01 DXNew= 1.4270D+00 2.3282D+00 Trust test= 1.03D+00 RLast= 7.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00239 0.00245 0.01253 0.01307 Eigenvalues --- 0.02681 0.02681 0.02709 0.02719 0.03566 Eigenvalues --- 0.03850 0.05299 0.05371 0.09296 0.09846 Eigenvalues --- 0.12735 0.13158 0.15876 0.16000 0.16000 Eigenvalues --- 0.16005 0.16068 0.16191 0.21648 0.21962 Eigenvalues --- 0.22100 0.24839 0.27923 0.28591 0.31754 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37428 0.38726 Eigenvalues --- 0.53946 0.55392 RFO step: Lambda=-5.09516141D-04 EMin= 1.63287251D-03 Quartic linear search produced a step of 0.42388. Iteration 1 RMS(Cart)= 0.12099200 RMS(Int)= 0.00745982 Iteration 2 RMS(Cart)= 0.01164090 RMS(Int)= 0.00004578 Iteration 3 RMS(Cart)= 0.00006776 RMS(Int)= 0.00003211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05614 -0.00082 -0.00044 -0.00115 -0.00159 2.05456 R2 2.06024 -0.00105 0.00018 -0.00207 -0.00190 2.05834 R3 2.51675 0.00130 0.00016 0.00089 0.00105 2.51780 R4 2.06778 -0.00119 0.00093 -0.00273 -0.00181 2.06597 R5 2.84278 0.00010 -0.00615 0.00171 -0.00445 2.83833 R6 2.90201 0.00077 -0.00415 0.00498 0.00083 2.90285 R7 2.08492 -0.00150 0.00144 -0.00355 -0.00211 2.08281 R8 2.07876 -0.00160 0.00203 -0.00404 -0.00201 2.07675 R9 2.84056 0.00245 -0.00770 0.01006 0.00236 2.84292 R10 2.08749 -0.00193 0.00167 -0.00524 -0.00357 2.08391 R11 2.08260 -0.00075 0.00096 -0.00054 0.00042 2.08302 R12 2.51713 0.00194 0.00025 0.00182 0.00207 2.51920 R13 2.06630 -0.00127 0.00067 -0.00292 -0.00225 2.06405 R14 2.05618 -0.00095 -0.00038 -0.00155 -0.00194 2.05424 R15 2.05868 -0.00169 0.00096 -0.00419 -0.00323 2.05545 A1 2.02493 0.00083 -0.00597 0.00782 0.00184 2.02678 A2 2.12933 -0.00039 0.00224 -0.00323 -0.00100 2.12833 A3 2.12892 -0.00045 0.00373 -0.00457 -0.00085 2.12807 A4 2.07327 0.00039 -0.00112 0.00172 0.00058 2.07385 A5 2.19643 -0.00130 0.00678 -0.00822 -0.00146 2.19497 A6 2.01345 0.00092 -0.00563 0.00656 0.00091 2.01436 A7 1.96969 -0.00022 0.00427 -0.00517 -0.00092 1.96877 A8 1.91506 -0.00045 -0.00032 -0.00607 -0.00638 1.90868 A9 1.91063 0.00030 0.00607 -0.00123 0.00484 1.91548 A10 1.89273 0.00036 -0.00050 0.00242 0.00190 1.89462 A11 1.92314 -0.00038 -0.00267 -0.00164 -0.00436 1.91878 A12 1.84860 0.00042 -0.00760 0.01282 0.00522 1.85382 A13 2.02021 0.00076 -0.00462 0.00855 0.00393 2.02414 A14 1.90048 0.00002 0.00190 0.00099 0.00290 1.90338 A15 1.90829 -0.00024 0.00364 -0.00193 0.00171 1.91000 A16 1.90009 -0.00052 0.00329 -0.00771 -0.00442 1.89567 A17 1.89916 -0.00031 0.00494 -0.00611 -0.00117 1.89799 A18 1.82564 0.00024 -0.00984 0.00604 -0.00381 1.82183 A19 2.22133 -0.00082 -0.00205 0.00002 -0.00217 2.21916 A20 1.99588 0.00088 -0.00102 0.00263 0.00147 1.99735 A21 2.06577 -0.00006 0.00299 -0.00196 0.00089 2.06665 A22 2.11846 -0.00025 0.00474 -0.00434 0.00037 2.11883 A23 2.14393 -0.00046 0.00016 -0.00196 -0.00182 2.14211 A24 2.02080 0.00071 -0.00489 0.00628 0.00137 2.02217 D1 -0.01237 0.00015 0.00015 0.00309 0.00324 -0.00913 D2 3.12001 0.00027 0.00273 0.01025 0.01298 3.13299 D3 3.12742 0.00026 -0.00192 0.01078 0.00886 3.13628 D4 -0.02338 0.00038 0.00066 0.01793 0.01860 -0.00478 D5 2.28311 -0.00061 -0.09057 -0.07479 -0.16535 2.11776 D6 -1.88725 -0.00062 -0.08858 -0.07948 -0.16804 -2.05528 D7 0.13444 -0.00020 -0.09442 -0.06818 -0.16263 -0.02818 D8 -0.86742 -0.00050 -0.08804 -0.06787 -0.15590 -1.02331 D9 1.24541 -0.00050 -0.08604 -0.07256 -0.15859 1.08683 D10 -3.01608 -0.00008 -0.09189 -0.06126 -0.15318 3.11393 D11 3.08991 -0.00012 -0.01614 0.01313 -0.00300 3.08691 D12 -1.04669 -0.00025 -0.01357 0.00988 -0.00369 -1.05037 D13 0.93830 -0.00007 -0.02228 0.01654 -0.00574 0.93256 D14 0.96443 0.00034 -0.01816 0.02250 0.00435 0.96878 D15 3.11102 0.00022 -0.01560 0.01925 0.00366 3.11468 D16 -1.18719 0.00039 -0.02431 0.02591 0.00161 -1.18558 D17 -1.05158 -0.00016 -0.00725 0.00668 -0.00059 -1.05217 D18 1.09501 -0.00029 -0.00469 0.00342 -0.00128 1.09373 D19 3.07999 -0.00011 -0.01340 0.01009 -0.00333 3.07666 D20 0.19384 -0.00055 -0.09461 -0.08223 -0.17685 0.01699 D21 -2.97044 -0.00028 -0.10183 -0.04528 -0.14711 -3.11754 D22 -1.95296 -0.00071 -0.09644 -0.08355 -0.17999 -2.13295 D23 1.16595 -0.00044 -0.10367 -0.04661 -0.15025 1.01570 D24 2.35023 -0.00057 -0.08914 -0.08348 -0.17264 2.17760 D25 -0.81404 -0.00029 -0.09636 -0.04654 -0.14290 -0.95694 D26 3.11393 0.00052 -0.00653 0.03973 0.03319 -3.13607 D27 -0.02902 0.00031 -0.00319 0.02352 0.02032 -0.00870 D28 -0.00418 0.00022 0.00096 0.00143 0.00240 -0.00178 D29 3.13605 0.00001 0.00430 -0.01478 -0.01047 3.12559 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.453215 0.001800 NO RMS Displacement 0.122334 0.001200 NO Predicted change in Energy=-6.520124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833888 -0.335874 -0.186984 2 1 0 -3.835969 0.057634 -0.035187 3 1 0 -2.740554 -1.143945 -0.911366 4 1 0 -1.932635 0.955490 1.189616 5 6 0 -1.781599 0.139749 0.477587 6 6 0 -0.366346 -0.345033 0.343460 7 6 0 0.604076 0.763683 -0.090928 8 6 0 2.054476 0.373507 -0.176640 9 6 0 2.580744 -0.827263 0.064935 10 1 0 3.649730 -1.004872 -0.021212 11 1 0 1.980903 -1.681722 0.370177 12 1 0 2.724846 1.186326 -0.464626 13 1 0 0.286641 1.156235 -1.071345 14 1 0 0.508273 1.623375 0.592287 15 1 0 -0.025782 -0.750258 1.310208 16 1 0 -0.325757 -1.179503 -0.370507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087224 0.000000 3 H 1.089229 1.847002 0.000000 4 H 2.091628 2.434947 3.078065 0.000000 5 C 1.332361 2.118990 2.120532 1.093266 0.000000 6 C 2.523930 3.513374 2.801734 2.204677 1.501980 7 C 3.610797 4.496178 3.936841 2.848067 2.530602 8 C 4.939578 5.900604 5.082794 4.254693 3.898477 9 C 5.442717 6.478215 5.419379 4.981336 4.487252 10 H 6.520150 7.560741 6.453484 6.039199 5.572997 11 H 5.030304 6.084873 4.921760 4.789797 4.181592 12 H 5.770070 6.671031 5.958216 4.947922 4.721349 13 H 3.570180 4.390496 3.805303 3.174496 2.776697 14 H 3.951704 4.660226 4.524811 2.600174 2.730900 15 H 3.209168 4.120717 3.529925 2.561291 2.137350 16 H 2.652567 3.736915 2.474881 3.094226 2.139898 6 7 8 9 10 6 C 0.000000 7 C 1.536120 0.000000 8 C 2.578213 1.504408 0.000000 9 C 2.999243 2.542168 1.333103 0.000000 10 H 4.086226 3.522592 2.113983 1.087060 0.000000 11 H 2.701301 2.843990 2.128001 1.087696 1.842904 12 H 3.543096 2.194525 1.092249 2.087041 2.419374 13 H 2.163763 1.102760 2.130352 3.238565 4.133223 14 H 2.168295 1.102285 2.131704 3.252516 4.141596 15 H 1.102176 2.156831 2.793033 2.889742 3.917511 16 H 1.098970 2.172263 2.848672 2.959971 3.994622 11 12 13 14 15 11 H 0.000000 12 H 3.078319 0.000000 13 H 3.605899 2.512739 0.000000 14 H 3.625140 2.494248 1.742129 0.000000 15 H 2.403761 3.803465 3.066613 2.536683 0.000000 16 H 2.474170 3.861629 2.514334 3.078750 1.760408 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 2.863636 0.298161 -0.343734 2 1 0 3.872786 -0.079327 -0.198212 3 1 0 2.744676 1.068118 -1.104939 4 1 0 2.009234 -0.929586 1.118299 5 6 0 1.832833 -0.151804 0.370523 6 6 0 0.410270 0.314471 0.248677 7 6 0 -0.560604 -0.822253 -0.104771 8 6 0 -2.016214 -0.448310 -0.172651 9 6 0 -2.547195 0.758882 0.022062 10 1 0 -3.619595 0.923515 -0.045415 11 1 0 -1.947697 1.632278 0.268767 12 1 0 -2.686163 -1.279809 -0.402400 13 1 0 -0.264406 -1.260977 -1.072174 14 1 0 -0.439741 -1.645809 0.617848 15 1 0 0.090491 0.764984 1.202392 16 1 0 0.344058 1.111730 -0.504801 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5704742 1.5179688 1.4196495 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9074745945 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\anti4-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999271 0.038053 0.000701 -0.002869 Ang= 4.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610706868 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0103 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 -0.001256914 -0.000990674 -0.001479714 2 1 0.000411396 0.000343584 0.000107806 3 1 0.000510674 0.000171403 0.000518842 4 1 -0.000185815 -0.000567925 -0.000397841 5 6 -0.000246453 0.002016028 0.001990144 6 6 0.001178430 -0.003534608 0.000033898 7 6 -0.001952522 0.002077203 -0.001969488 8 6 0.001665986 0.001192865 0.000492784 9 6 0.000481532 -0.001685056 0.001158996 10 1 -0.000207401 0.000436116 -0.000286400 11 1 -0.000101402 0.000635421 -0.000687651 12 1 -0.000277508 -0.000658718 -0.000427965 13 1 0.000106851 -0.000648381 0.000920133 14 1 0.000415586 -0.000732717 0.000318466 15 1 -0.000554032 0.000907624 -0.000542339 16 1 0.000011592 0.001037834 0.000250330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534608 RMS 0.001075347 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 0.001513013 RMS 0.000489773 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= -5.53D-04 DEPred=-6.52D-04 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 2.4000D+00 1.6855D+00 Trust test= 8.48D-01 RLast= 5.62D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00203 0.00239 0.00285 0.01249 0.01365 Eigenvalues --- 0.02662 0.02682 0.02682 0.02792 0.03553 Eigenvalues --- 0.03871 0.05247 0.05296 0.09280 0.09917 Eigenvalues --- 0.12683 0.13216 0.15491 0.15996 0.16000 Eigenvalues --- 0.16003 0.16032 0.16171 0.21045 0.21969 Eigenvalues --- 0.22045 0.24731 0.27993 0.28590 0.31424 Eigenvalues --- 0.36094 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37409 0.37669 Eigenvalues --- 0.53927 0.54654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.08319257D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14157 -0.14157 Iteration 1 RMS(Cart)= 0.03296696 RMS(Int)= 0.00039642 Iteration 2 RMS(Cart)= 0.00059599 RMS(Int)= 0.00002276 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05456 -0.00024 -0.00022 -0.00058 -0.00080 2.05375 R2 2.05834 -0.00043 -0.00027 -0.00115 -0.00142 2.05693 R3 2.51780 0.00086 0.00015 0.00159 0.00174 2.51954 R4 2.06597 -0.00066 -0.00026 -0.00188 -0.00214 2.06384 R5 2.83833 0.00111 -0.00063 0.00471 0.00408 2.84241 R6 2.90285 0.00065 0.00012 0.00256 0.00267 2.90552 R7 2.08281 -0.00098 -0.00030 -0.00290 -0.00320 2.07961 R8 2.07675 -0.00095 -0.00028 -0.00268 -0.00297 2.07379 R9 2.84292 0.00151 0.00033 0.00520 0.00553 2.84845 R10 2.08391 -0.00108 -0.00051 -0.00323 -0.00374 2.08018 R11 2.08302 -0.00041 0.00006 -0.00110 -0.00104 2.08198 R12 2.51920 0.00066 0.00029 0.00095 0.00124 2.52044 R13 2.06405 -0.00055 -0.00032 -0.00153 -0.00185 2.06220 R14 2.05424 -0.00025 -0.00027 -0.00060 -0.00087 2.05337 R15 2.05545 -0.00063 -0.00046 -0.00158 -0.00203 2.05341 A1 2.02678 0.00070 0.00026 0.00508 0.00534 2.03212 A2 2.12833 -0.00020 -0.00014 -0.00145 -0.00160 2.12674 A3 2.12807 -0.00050 -0.00012 -0.00363 -0.00375 2.12432 A4 2.07385 0.00034 0.00008 0.00132 0.00138 2.07523 A5 2.19497 -0.00123 -0.00021 -0.00657 -0.00680 2.18817 A6 2.01436 0.00089 0.00013 0.00525 0.00536 2.01972 A7 1.96877 -0.00060 -0.00013 -0.00518 -0.00532 1.96345 A8 1.90868 -0.00001 -0.00090 -0.00087 -0.00177 1.90691 A9 1.91548 0.00028 0.00069 0.00036 0.00103 1.91650 A10 1.89462 0.00025 0.00027 0.00155 0.00182 1.89644 A11 1.91878 -0.00014 -0.00062 -0.00219 -0.00282 1.91596 A12 1.85382 0.00026 0.00074 0.00709 0.00783 1.86165 A13 2.02414 0.00010 0.00056 -0.00074 -0.00019 2.02395 A14 1.90338 -0.00024 0.00041 -0.00020 0.00021 1.90359 A15 1.91000 -0.00009 0.00024 -0.00256 -0.00233 1.90767 A16 1.89567 0.00018 -0.00063 0.00324 0.00262 1.89829 A17 1.89799 -0.00026 -0.00017 -0.00469 -0.00487 1.89312 A18 1.82183 0.00033 -0.00054 0.00572 0.00518 1.82701 A19 2.21916 -0.00031 -0.00031 -0.00155 -0.00193 2.21723 A20 1.99735 0.00033 0.00021 0.00161 0.00174 1.99909 A21 2.06665 -0.00002 0.00013 0.00009 0.00014 2.06680 A22 2.11883 -0.00031 0.00005 -0.00241 -0.00243 2.11640 A23 2.14211 -0.00032 -0.00026 -0.00202 -0.00235 2.13976 A24 2.02217 0.00064 0.00019 0.00471 0.00483 2.02700 D1 -0.00913 0.00012 0.00046 0.00160 0.00206 -0.00707 D2 3.13299 0.00026 0.00184 0.01212 0.01395 -3.13624 D3 3.13628 0.00009 0.00125 0.00057 0.00183 3.13811 D4 -0.00478 0.00022 0.00263 0.01109 0.01372 0.00894 D5 2.11776 -0.00023 -0.02341 -0.03528 -0.05870 2.05906 D6 -2.05528 -0.00032 -0.02379 -0.03734 -0.06113 -2.11641 D7 -0.02818 0.00015 -0.02302 -0.02909 -0.05212 -0.08030 D8 -1.02331 -0.00010 -0.02207 -0.02508 -0.04715 -1.07046 D9 1.08683 -0.00019 -0.02245 -0.02713 -0.04957 1.03725 D10 3.11393 0.00029 -0.02168 -0.01888 -0.04056 3.07336 D11 3.08691 -0.00011 -0.00042 0.02291 0.02248 3.10939 D12 -1.05037 0.00001 -0.00052 0.02652 0.02599 -1.02438 D13 0.93256 0.00022 -0.00081 0.03183 0.03101 0.96357 D14 0.96878 0.00011 0.00062 0.02628 0.02690 0.99568 D15 3.11468 0.00024 0.00052 0.02989 0.03041 -3.13810 D16 -1.18558 0.00045 0.00023 0.03520 0.03543 -1.15015 D17 -1.05217 -0.00027 -0.00008 0.01812 0.01804 -1.03413 D18 1.09373 -0.00014 -0.00018 0.02173 0.02155 1.11528 D19 3.07666 0.00007 -0.00047 0.02704 0.02657 3.10323 D20 0.01699 0.00014 -0.02504 0.01657 -0.00847 0.00852 D21 -3.11754 -0.00013 -0.02083 -0.00811 -0.02894 3.13670 D22 -2.13295 0.00024 -0.02548 0.01477 -0.01071 -2.14366 D23 1.01570 -0.00003 -0.02127 -0.00991 -0.03118 0.98451 D24 2.17760 -0.00011 -0.02444 0.00880 -0.01564 2.16196 D25 -0.95694 -0.00038 -0.02023 -0.01588 -0.03611 -0.99305 D26 -3.13607 -0.00031 0.00470 -0.01975 -0.01505 3.13207 D27 -0.00870 0.00030 0.00288 0.00486 0.00774 -0.00096 D28 -0.00178 -0.00002 0.00034 0.00580 0.00613 0.00435 D29 3.12559 0.00058 -0.00148 0.03041 0.02892 -3.12868 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.101109 0.001800 NO RMS Displacement 0.033007 0.001200 NO Predicted change in Energy=-8.354802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.818768 -0.323885 -0.211975 2 1 0 -3.822791 0.070872 -0.080688 3 1 0 -2.701988 -1.115321 -0.950066 4 1 0 -1.953841 0.930877 1.221695 5 6 0 -1.785017 0.132971 0.495332 6 6 0 -0.365613 -0.349731 0.373966 7 6 0 0.596154 0.759778 -0.082110 8 6 0 2.048765 0.371515 -0.188109 9 6 0 2.580577 -0.825886 0.061544 10 1 0 3.646037 -1.004932 -0.054369 11 1 0 1.984380 -1.675978 0.381911 12 1 0 2.709673 1.174732 -0.518131 13 1 0 0.261373 1.147879 -1.056289 14 1 0 0.513455 1.618041 0.603723 15 1 0 -0.026955 -0.730181 1.349482 16 1 0 -0.318283 -1.193222 -0.326442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086800 0.000000 3 H 1.088479 1.849073 0.000000 4 H 2.092352 2.434910 3.076230 0.000000 5 C 1.333282 2.118533 2.118547 1.092135 0.000000 6 C 2.522293 3.512222 2.792460 2.209315 1.504141 7 C 3.585091 4.472323 3.891925 2.869087 2.529091 8 C 4.917014 5.880230 5.035962 4.280338 3.901523 9 C 5.429525 6.467421 5.386337 4.999312 4.490656 10 H 6.502488 7.545955 6.411854 6.060885 5.576140 11 H 5.025045 6.081835 4.904135 4.796928 4.182525 12 H 5.736134 6.639499 5.892112 4.983455 4.723834 13 H 3.516563 4.334990 3.730263 3.184882 2.761390 14 H 3.942099 4.654587 4.497177 2.634698 2.738641 15 H 3.224507 4.134665 3.548529 2.547222 2.136677 16 H 2.649768 3.733618 2.465162 3.095735 2.141356 6 7 8 9 10 6 C 0.000000 7 C 1.537534 0.000000 8 C 2.581733 1.507336 0.000000 9 C 3.000728 2.544190 1.333762 0.000000 10 H 4.087308 3.523741 2.112763 1.086598 0.000000 11 H 2.698418 2.841724 2.126334 1.086620 1.844382 12 H 3.546436 2.197558 1.091271 2.086903 2.417186 13 H 2.163694 1.100783 2.133365 3.244073 4.134536 14 H 2.167413 1.101736 2.130259 3.246496 4.138374 15 H 1.100484 2.158170 2.808297 2.909840 3.941719 16 H 1.097400 2.170276 2.840854 2.947688 3.978104 11 12 13 14 15 11 H 0.000000 12 H 3.076146 0.000000 13 H 3.607123 2.506892 0.000000 14 H 3.614330 2.505684 1.743627 0.000000 15 H 2.424086 3.821754 3.065612 2.522370 0.000000 16 H 2.457046 3.848697 2.519807 3.075743 1.762952 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 2.846766 0.289421 -0.373574 2 1 0 3.858451 -0.086824 -0.246822 3 1 0 2.701595 1.036449 -1.151816 4 1 0 2.034079 -0.890871 1.151020 5 6 0 1.837111 -0.137257 0.385495 6 6 0 0.409428 0.323044 0.274668 7 6 0 -0.550587 -0.820464 -0.092446 8 6 0 -2.009948 -0.453917 -0.181726 9 6 0 -2.549282 0.750143 0.013919 10 1 0 -3.619425 0.911271 -0.083688 11 1 0 -1.955121 1.623177 0.269902 12 1 0 -2.669598 -1.281373 -0.448280 13 1 0 -0.236503 -1.259724 -1.051678 14 1 0 -0.440042 -1.637527 0.638314 15 1 0 0.091594 0.754701 1.235770 16 1 0 0.334037 1.124899 -0.470740 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4502090 1.5214975 1.4276512 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9411527434 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\anti4-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004267 -0.000407 -0.001222 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610776962 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0103 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 -0.000145923 -0.000152136 -0.000172286 2 1 -0.000004062 0.000050520 0.000039542 3 1 0.000109461 -0.000058728 0.000068465 4 1 0.000035970 -0.000084822 -0.000060372 5 6 -0.000083826 0.000507955 0.000025903 6 6 0.000131711 -0.000944713 0.000348460 7 6 0.000018145 0.001005996 0.000062377 8 6 -0.000097090 -0.000363523 -0.000734046 9 6 -0.000013715 -0.000241823 -0.000303144 10 1 0.000073990 0.000131893 0.000132563 11 1 -0.000073848 0.000122863 0.000315562 12 1 0.000074268 0.000155541 0.000371510 13 1 0.000020723 -0.000284783 0.000079065 14 1 -0.000021911 -0.000114606 0.000084738 15 1 0.000136339 0.000069587 -0.000209787 16 1 -0.000160233 0.000200780 -0.000048549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005996 RMS 0.000282376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416762 RMS 0.000136007 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= -7.01D-05 DEPred=-8.35D-05 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.8347D+00 5.0470D-01 Trust test= 8.39D-01 RLast= 1.68D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00243 0.00284 0.01242 0.01526 Eigenvalues --- 0.02626 0.02682 0.02692 0.03145 0.03649 Eigenvalues --- 0.03904 0.04925 0.05314 0.09198 0.09868 Eigenvalues --- 0.12759 0.13174 0.14703 0.15990 0.16001 Eigenvalues --- 0.16010 0.16030 0.16173 0.20062 0.21975 Eigenvalues --- 0.22063 0.24528 0.27781 0.28630 0.31496 Eigenvalues --- 0.35576 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37413 0.37727 Eigenvalues --- 0.53845 0.54584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.88124206D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83492 0.20546 -0.04038 Iteration 1 RMS(Cart)= 0.00774833 RMS(Int)= 0.00002447 Iteration 2 RMS(Cart)= 0.00003796 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05375 0.00003 0.00007 -0.00006 0.00001 2.05376 R2 2.05693 0.00001 0.00016 -0.00027 -0.00011 2.05682 R3 2.51954 0.00012 -0.00025 0.00065 0.00041 2.51995 R4 2.06384 -0.00011 0.00028 -0.00075 -0.00047 2.06336 R5 2.84241 0.00016 -0.00085 0.00208 0.00123 2.84364 R6 2.90552 0.00027 -0.00041 0.00160 0.00120 2.90671 R7 2.07961 -0.00017 0.00044 -0.00117 -0.00073 2.07888 R8 2.07379 -0.00013 0.00041 -0.00106 -0.00065 2.07313 R9 2.84845 0.00003 -0.00082 0.00181 0.00099 2.84944 R10 2.08018 -0.00018 0.00047 -0.00123 -0.00076 2.07942 R11 2.08198 -0.00003 0.00019 -0.00046 -0.00027 2.08171 R12 2.52044 0.00002 -0.00012 0.00030 0.00018 2.52062 R13 2.06220 0.00005 0.00021 -0.00029 -0.00007 2.06213 R14 2.05337 0.00004 0.00007 -0.00003 0.00003 2.05341 R15 2.05341 0.00004 0.00021 -0.00032 -0.00011 2.05330 A1 2.03212 0.00012 -0.00081 0.00209 0.00128 2.03341 A2 2.12674 0.00001 0.00022 -0.00037 -0.00014 2.12659 A3 2.12432 -0.00013 0.00058 -0.00173 -0.00114 2.12318 A4 2.07523 0.00015 -0.00020 0.00097 0.00076 2.07600 A5 2.18817 -0.00026 0.00106 -0.00287 -0.00180 2.18637 A6 2.01972 0.00011 -0.00085 0.00189 0.00104 2.02076 A7 1.96345 -0.00032 0.00084 -0.00291 -0.00207 1.96138 A8 1.90691 0.00028 0.00003 0.00204 0.00208 1.90899 A9 1.91650 -0.00003 0.00003 -0.00135 -0.00132 1.91518 A10 1.89644 -0.00007 -0.00022 0.00003 -0.00019 1.89625 A11 1.91596 0.00015 0.00029 -0.00034 -0.00005 1.91591 A12 1.86165 0.00001 -0.00108 0.00287 0.00179 1.86344 A13 2.02395 -0.00028 0.00019 -0.00149 -0.00130 2.02265 A14 1.90359 -0.00005 0.00008 -0.00114 -0.00106 1.90254 A15 1.90767 0.00004 0.00045 -0.00086 -0.00041 1.90727 A16 1.89829 0.00013 -0.00061 0.00134 0.00073 1.89902 A17 1.89312 0.00012 0.00076 -0.00071 0.00005 1.89317 A18 1.82701 0.00008 -0.00101 0.00339 0.00238 1.82939 A19 2.21723 -0.00010 0.00023 -0.00060 -0.00038 2.21684 A20 1.99909 0.00004 -0.00023 0.00057 0.00033 1.99942 A21 2.06680 0.00007 0.00001 0.00013 0.00013 2.06692 A22 2.11640 -0.00005 0.00042 -0.00101 -0.00059 2.11581 A23 2.13976 -0.00010 0.00031 -0.00101 -0.00070 2.13906 A24 2.02700 0.00015 -0.00074 0.00206 0.00132 2.02832 D1 -0.00707 0.00002 -0.00021 0.00144 0.00123 -0.00584 D2 -3.13624 0.00000 -0.00178 0.00243 0.00065 -3.13559 D3 3.13811 0.00007 0.00006 0.00234 0.00239 3.14050 D4 0.00894 0.00004 -0.00151 0.00333 0.00181 0.01076 D5 2.05906 0.00006 0.00301 0.00676 0.00978 2.06884 D6 -2.11641 -0.00004 0.00331 0.00631 0.00961 -2.10680 D7 -0.08030 0.00012 0.00204 0.01019 0.01222 -0.06808 D8 -1.07046 0.00004 0.00149 0.00773 0.00922 -1.06124 D9 1.03725 -0.00006 0.00178 0.00728 0.00905 1.04631 D10 3.07336 0.00010 0.00051 0.01115 0.01166 3.08503 D11 3.10939 0.00009 -0.00383 -0.00109 -0.00492 3.10447 D12 -1.02438 0.00001 -0.00444 -0.00131 -0.00575 -1.03013 D13 0.96357 0.00010 -0.00535 0.00164 -0.00371 0.95986 D14 0.99568 -0.00001 -0.00426 -0.00181 -0.00607 0.98960 D15 -3.13810 -0.00009 -0.00487 -0.00203 -0.00690 3.13819 D16 -1.15015 0.00000 -0.00578 0.00092 -0.00486 -1.15501 D17 -1.03413 -0.00007 -0.00300 -0.00508 -0.00808 -1.04221 D18 1.11528 -0.00015 -0.00361 -0.00530 -0.00891 1.10637 D19 3.10323 -0.00006 -0.00452 -0.00235 -0.00687 3.09636 D20 0.00852 -0.00019 -0.00574 -0.00401 -0.00975 -0.00123 D21 3.13670 0.00008 -0.00116 0.00496 0.00380 3.14050 D22 -2.14366 -0.00002 -0.00550 -0.00249 -0.00799 -2.15166 D23 0.98451 0.00024 -0.00092 0.00647 0.00556 0.99007 D24 2.16196 -0.00024 -0.00439 -0.00679 -0.01118 2.15078 D25 -0.99305 0.00003 0.00019 0.00218 0.00237 -0.99068 D26 3.13207 0.00029 0.00382 0.00657 0.01039 -3.14072 D27 -0.00096 -0.00014 -0.00046 0.00096 0.00050 -0.00047 D28 0.00435 0.00001 -0.00092 -0.00271 -0.00362 0.00073 D29 -3.12868 -0.00042 -0.00520 -0.00832 -0.01352 3.14099 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.028730 0.001800 NO RMS Displacement 0.007753 0.001200 NO Predicted change in Energy=-1.253633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821266 -0.324153 -0.207274 2 1 0 -3.824232 0.072349 -0.073145 3 1 0 -2.707440 -1.119125 -0.941932 4 1 0 -1.948150 0.933833 1.219247 5 6 0 -1.783897 0.134113 0.494207 6 6 0 -0.365590 -0.352100 0.366171 7 6 0 0.596240 0.760067 -0.085409 8 6 0 2.049182 0.371029 -0.191461 9 6 0 2.580957 -0.825157 0.064511 10 1 0 3.647676 -1.002091 -0.042909 11 1 0 1.984262 -1.672757 0.390310 12 1 0 2.711749 1.175703 -0.514408 13 1 0 0.261537 1.150125 -1.058378 14 1 0 0.513286 1.614912 0.604422 15 1 0 -0.023671 -0.740012 1.337165 16 1 0 -0.323486 -1.189208 -0.341645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086806 0.000000 3 H 1.088421 1.849764 0.000000 4 H 2.092802 2.435594 3.076012 0.000000 5 C 1.333498 2.118648 2.118025 1.091886 0.000000 6 C 2.521897 3.512174 2.789932 2.210398 1.504790 7 C 3.587440 4.473666 3.896061 2.864654 2.528404 8 C 4.919837 5.882194 5.040756 4.276156 3.901124 9 C 5.432208 6.469229 5.391334 4.994024 4.489632 10 H 6.506444 7.548824 6.419457 6.054263 5.575073 11 H 5.026822 6.082663 4.908507 4.790127 4.180263 12 H 5.740918 6.643128 5.900560 4.977823 4.723668 13 H 3.521583 4.338871 3.738700 3.180735 2.761630 14 H 3.941834 4.653243 4.498805 2.626889 2.735318 15 H 3.222540 4.134388 3.541274 2.553288 2.138474 16 H 2.646749 3.730796 2.459368 3.095678 2.140707 6 7 8 9 10 6 C 0.000000 7 C 1.538167 0.000000 8 C 2.581665 1.507859 0.000000 9 C 2.999487 2.544507 1.333855 0.000000 10 H 4.086090 3.523956 2.112512 1.086615 0.000000 11 H 2.695648 2.841047 2.125966 1.086561 1.845106 12 H 3.546775 2.198220 1.091233 2.087031 2.416828 13 H 2.163171 1.100382 2.134060 3.246895 4.138737 14 H 2.167561 1.101593 2.130646 3.243564 4.134264 15 H 1.100097 2.158297 2.804966 2.900170 3.930913 16 H 1.097054 2.170536 2.843669 2.955214 3.986776 11 12 13 14 15 11 H 0.000000 12 H 3.075951 0.000000 13 H 3.610421 2.509999 0.000000 14 H 3.608099 2.505578 1.744795 0.000000 15 H 2.407975 3.818483 3.064733 2.524065 0.000000 16 H 2.468862 3.851663 2.515639 3.075438 1.763539 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 2.849437 0.288014 -0.368945 2 1 0 3.860056 -0.089689 -0.238040 3 1 0 2.707482 1.036432 -1.146363 4 1 0 2.028073 -0.891055 1.152560 5 6 0 1.835905 -0.137829 0.385791 6 6 0 0.409231 0.325628 0.266619 7 6 0 -0.551002 -0.821139 -0.092320 8 6 0 -2.010604 -0.453710 -0.182852 9 6 0 -2.549402 0.750263 0.015427 10 1 0 -3.620516 0.909762 -0.074063 11 1 0 -1.954344 1.621767 0.274271 12 1 0 -2.671931 -1.282857 -0.439662 13 1 0 -0.237045 -1.265335 -1.048856 14 1 0 -0.440371 -1.632309 0.644749 15 1 0 0.088035 0.767492 1.221503 16 1 0 0.339175 1.118428 -0.488422 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4754226 1.5210816 1.4266913 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9308905297 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\anti4-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001110 0.000141 0.000131 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610787982 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0103 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 0.000071521 0.000016991 0.000111003 2 1 -0.000021920 -0.000023813 0.000003802 3 1 0.000002035 0.000001426 -0.000041600 4 1 0.000042719 0.000036717 0.000011583 5 6 0.000027957 -0.000060570 -0.000175924 6 6 -0.000180944 -0.000048859 0.000108246 7 6 0.000210460 0.000143320 0.000007138 8 6 -0.000153975 -0.000079321 0.000144384 9 6 -0.000011875 0.000113225 0.000010194 10 1 0.000009161 -0.000009478 -0.000021437 11 1 -0.000038567 -0.000049034 -0.000024166 12 1 0.000015645 0.000049369 -0.000089526 13 1 -0.000027815 -0.000023122 -0.000028100 14 1 0.000023405 -0.000007362 0.000001559 15 1 0.000040026 -0.000011082 0.000002770 16 1 -0.000007832 -0.000048406 -0.000019926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210460 RMS 0.000073302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179892 RMS 0.000042729 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= -1.10D-05 DEPred=-1.25D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 2.8347D+00 1.2373D-01 Trust test= 8.79D-01 RLast= 4.12D-02 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00237 0.00291 0.01251 0.01613 Eigenvalues --- 0.02663 0.02683 0.02702 0.03415 0.03670 Eigenvalues --- 0.03849 0.04834 0.05313 0.09150 0.09815 Eigenvalues --- 0.12567 0.13143 0.14886 0.15970 0.16000 Eigenvalues --- 0.16009 0.16033 0.16171 0.20043 0.21982 Eigenvalues --- 0.22001 0.24401 0.27974 0.28682 0.31585 Eigenvalues --- 0.35809 0.37159 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37240 0.37417 0.37743 Eigenvalues --- 0.53922 0.54726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.96752094D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92773 0.07105 -0.01175 0.01296 Iteration 1 RMS(Cart)= 0.00293358 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05376 0.00001 0.00002 0.00005 0.00007 2.05384 R2 2.05682 0.00003 0.00003 0.00007 0.00011 2.05692 R3 2.51995 -0.00007 -0.00005 -0.00011 -0.00016 2.51979 R4 2.06336 0.00003 0.00006 0.00004 0.00010 2.06346 R5 2.84364 -0.00013 -0.00004 -0.00041 -0.00044 2.84320 R6 2.90671 0.00011 -0.00010 0.00053 0.00043 2.90714 R7 2.07888 0.00002 0.00008 0.00000 0.00009 2.07897 R8 2.07313 0.00005 0.00008 0.00007 0.00014 2.07327 R9 2.84944 -0.00018 -0.00011 -0.00040 -0.00051 2.84893 R10 2.07942 0.00002 0.00011 0.00000 0.00011 2.07953 R11 2.08171 -0.00001 0.00002 0.00001 0.00003 2.08174 R12 2.52062 -0.00007 -0.00004 -0.00009 -0.00013 2.52049 R13 2.06213 0.00007 0.00004 0.00019 0.00022 2.06235 R14 2.05341 0.00001 0.00002 0.00005 0.00007 2.05347 R15 2.05330 0.00005 0.00005 0.00010 0.00015 2.05345 A1 2.03341 -0.00002 -0.00012 0.00000 -0.00013 2.03328 A2 2.12659 0.00002 0.00003 0.00014 0.00016 2.12675 A3 2.12318 0.00000 0.00010 -0.00013 -0.00003 2.12314 A4 2.07600 0.00004 -0.00006 0.00031 0.00025 2.07625 A5 2.18637 0.00001 0.00016 -0.00006 0.00010 2.18646 A6 2.02076 -0.00005 -0.00009 -0.00024 -0.00034 2.02043 A7 1.96138 -0.00005 0.00017 -0.00038 -0.00021 1.96117 A8 1.90899 0.00006 -0.00007 0.00068 0.00062 1.90960 A9 1.91518 -0.00001 0.00003 -0.00041 -0.00038 1.91481 A10 1.89625 -0.00002 -0.00001 -0.00013 -0.00015 1.89610 A11 1.91591 0.00004 0.00006 0.00013 0.00019 1.91610 A12 1.86344 -0.00001 -0.00021 0.00015 -0.00006 1.86338 A13 2.02265 -0.00007 0.00004 -0.00026 -0.00022 2.02243 A14 1.90254 -0.00001 0.00004 -0.00046 -0.00042 1.90212 A15 1.90727 0.00004 0.00001 0.00029 0.00030 1.90757 A16 1.89902 0.00003 0.00000 -0.00012 -0.00012 1.89890 A17 1.89317 0.00002 0.00002 0.00019 0.00020 1.89337 A18 1.82939 0.00000 -0.00013 0.00044 0.00031 1.82970 A19 2.21684 -0.00003 0.00006 0.00002 0.00008 2.21692 A20 1.99942 -0.00001 -0.00005 -0.00010 -0.00015 1.99927 A21 2.06692 0.00003 -0.00002 0.00008 0.00007 2.06699 A22 2.11581 0.00001 0.00004 0.00001 0.00005 2.11586 A23 2.13906 -0.00001 0.00008 -0.00010 -0.00002 2.13904 A24 2.02832 0.00000 -0.00012 0.00009 -0.00003 2.02829 D1 -0.00584 -0.00001 -0.00013 0.00000 -0.00014 -0.00598 D2 -3.13559 -0.00002 -0.00023 -0.00077 -0.00101 -3.13659 D3 3.14050 -0.00003 -0.00029 -0.00032 -0.00061 3.13990 D4 0.01076 -0.00004 -0.00039 -0.00109 -0.00148 0.00928 D5 2.06884 0.00002 0.00151 0.00231 0.00382 2.07266 D6 -2.10680 0.00000 0.00156 0.00237 0.00392 -2.10287 D7 -0.06808 0.00001 0.00129 0.00270 0.00399 -0.06409 D8 -1.06124 0.00001 0.00141 0.00156 0.00297 -1.05827 D9 1.04631 -0.00001 0.00146 0.00161 0.00307 1.04938 D10 3.08503 0.00000 0.00119 0.00195 0.00314 3.08817 D11 3.10447 0.00004 0.00037 0.00336 0.00373 3.10820 D12 -1.03013 0.00001 0.00043 0.00264 0.00308 -1.02706 D13 0.95986 0.00003 0.00030 0.00307 0.00338 0.96323 D14 0.98960 0.00001 0.00035 0.00284 0.00319 0.99279 D15 3.13819 -0.00002 0.00041 0.00212 0.00253 3.14072 D16 -1.15501 0.00001 0.00029 0.00255 0.00283 -1.15217 D17 -1.04221 0.00001 0.00057 0.00267 0.00324 -1.03897 D18 1.10637 -0.00001 0.00063 0.00195 0.00259 1.10896 D19 3.09636 0.00001 0.00051 0.00238 0.00288 3.09925 D20 -0.00123 0.00000 0.00301 -0.00349 -0.00048 -0.00171 D21 3.14050 -0.00004 0.00167 -0.00401 -0.00235 3.13815 D22 -2.15166 0.00004 0.00292 -0.00259 0.00033 -2.15133 D23 0.99007 0.00000 0.00158 -0.00312 -0.00154 0.98853 D24 2.15078 0.00002 0.00307 -0.00314 -0.00007 2.15071 D25 -0.99068 -0.00002 0.00173 -0.00366 -0.00194 -0.99262 D26 -3.14072 -0.00004 -0.00116 -0.00011 -0.00127 3.14119 D27 -0.00047 0.00002 -0.00031 0.00000 -0.00031 -0.00078 D28 0.00073 0.00000 0.00022 0.00044 0.00066 0.00139 D29 3.14099 0.00006 0.00108 0.00054 0.00162 -3.14058 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008300 0.001800 NO RMS Displacement 0.002932 0.001200 NO Predicted change in Energy=-6.216365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820724 -0.326170 -0.207651 2 1 0 -3.824139 0.069867 -0.075209 3 1 0 -2.705952 -1.123237 -0.939972 4 1 0 -1.948770 0.937353 1.214855 5 6 0 -1.783968 0.135235 0.492516 6 6 0 -0.365629 -0.350935 0.367449 7 6 0 0.596928 0.761391 -0.082966 8 6 0 2.049107 0.371053 -0.190856 9 6 0 2.579937 -0.825931 0.062977 10 1 0 3.646245 -1.004119 -0.046796 11 1 0 1.982709 -1.673371 0.388477 12 1 0 2.711898 1.175166 -0.515134 13 1 0 0.261751 1.152792 -1.055297 14 1 0 0.515266 1.615354 0.608130 15 1 0 -0.024963 -0.738590 1.339038 16 1 0 -0.322540 -1.188331 -0.340086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086843 0.000000 3 H 1.088477 1.849772 0.000000 4 H 2.092921 2.435940 3.076139 0.000000 5 C 1.333414 2.118699 2.117977 1.091937 0.000000 6 C 2.521675 3.512024 2.789787 2.210005 1.504556 7 C 3.588688 4.474829 3.898114 2.862845 2.528223 8 C 4.919518 5.882100 5.040303 4.275481 3.900649 9 C 5.430483 6.467901 5.388406 4.994516 4.489099 10 H 6.504396 7.547243 6.415789 6.055185 5.574602 11 H 5.024269 6.080573 4.904178 4.791170 4.179681 12 H 5.740946 6.643418 5.900529 4.977072 4.723307 13 H 3.522426 4.339101 3.741774 3.175911 2.759731 14 H 3.945104 4.656814 4.502527 2.626647 2.736895 15 H 3.221586 4.133695 3.539709 2.554455 2.138754 16 H 2.646088 3.730203 2.458608 3.095319 2.140286 6 7 8 9 10 6 C 0.000000 7 C 1.538394 0.000000 8 C 2.581457 1.507590 0.000000 9 C 2.999114 2.544251 1.333785 0.000000 10 H 4.085753 3.523729 2.112511 1.086652 0.000000 11 H 2.695175 2.840900 2.125960 1.086641 1.845187 12 H 3.546704 2.197972 1.091351 2.087107 2.416946 13 H 2.163101 1.100439 2.133779 3.246516 4.138132 14 H 2.167994 1.101607 2.130571 3.243445 4.134440 15 H 1.100144 2.158422 2.806002 2.901976 3.933040 16 H 1.097130 2.170932 2.842298 2.952654 3.983868 11 12 13 14 15 11 H 0.000000 12 H 3.076101 0.000000 13 H 3.610177 2.509083 0.000000 14 H 3.607957 2.506129 1.745057 0.000000 15 H 2.410005 3.819794 3.064698 2.523317 0.000000 16 H 2.465814 3.850269 2.516700 3.075985 1.763598 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 2.848914 0.290699 -0.368630 2 1 0 3.859868 -0.087180 -0.240541 3 1 0 2.706181 1.043623 -1.141621 4 1 0 2.028460 -0.898422 1.145689 5 6 0 1.835917 -0.140384 0.383697 6 6 0 0.409366 0.323777 0.268830 7 6 0 -0.551745 -0.821877 -0.092278 8 6 0 -2.010585 -0.452747 -0.183679 9 6 0 -2.548309 0.751414 0.015906 10 1 0 -3.619059 0.912472 -0.075560 11 1 0 -1.952583 1.621890 0.276999 12 1 0 -2.672311 -1.280549 -0.444273 13 1 0 -0.237345 -1.264628 -1.049403 14 1 0 -0.442524 -1.634278 0.643666 15 1 0 0.089502 0.762692 1.225573 16 1 0 0.338467 1.119085 -0.483601 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4637602 1.5216824 1.4268896 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9397665640 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\anti4-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001330 -0.000028 0.000072 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.610788722 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0103 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 -0.000019398 -0.000005402 0.000001912 2 1 0.000011007 -0.000010193 -0.000005418 3 1 -0.000001252 0.000004348 0.000007488 4 1 -0.000001555 0.000007718 -0.000003513 5 6 0.000011699 0.000000013 0.000037581 6 6 -0.000028495 -0.000009257 0.000007891 7 6 0.000035639 0.000031477 -0.000024264 8 6 -0.000026952 0.000014588 -0.000016665 9 6 0.000017939 -0.000013531 0.000008819 10 1 -0.000013295 0.000001435 0.000000263 11 1 0.000000093 0.000002819 -0.000004696 12 1 -0.000000321 0.000002460 -0.000000178 13 1 0.000001178 -0.000001301 0.000007714 14 1 -0.000013705 -0.000024161 -0.000011031 15 1 -0.000007903 0.000000341 -0.000005677 16 1 0.000035321 -0.000001353 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037581 RMS 0.000014782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026577 RMS 0.000010355 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= -7.40D-07 DEPred=-6.22D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.35D-02 DXMaxT set to 1.69D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00234 0.00281 0.01273 0.01639 Eigenvalues --- 0.02666 0.02673 0.02699 0.03408 0.03660 Eigenvalues --- 0.03937 0.04849 0.05283 0.09079 0.09762 Eigenvalues --- 0.13024 0.13354 0.14926 0.15878 0.15996 Eigenvalues --- 0.16028 0.16084 0.16199 0.19971 0.21974 Eigenvalues --- 0.22129 0.24069 0.27966 0.28219 0.31086 Eigenvalues --- 0.35933 0.37077 0.37190 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37248 0.37445 0.37739 Eigenvalues --- 0.53945 0.55012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.77707989D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93876 0.06003 0.00332 -0.00584 0.00372 Iteration 1 RMS(Cart)= 0.00044686 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 -0.00001 0.00000 -0.00003 -0.00003 2.05380 R2 2.05692 -0.00001 0.00000 -0.00002 -0.00002 2.05690 R3 2.51979 0.00001 0.00001 0.00001 0.00002 2.51980 R4 2.06346 0.00000 0.00000 0.00001 0.00001 2.06347 R5 2.84320 0.00000 0.00005 -0.00006 0.00000 2.84319 R6 2.90714 0.00001 -0.00003 0.00009 0.00006 2.90721 R7 2.07897 -0.00001 0.00000 -0.00002 -0.00002 2.07895 R8 2.07327 0.00000 -0.00001 0.00002 0.00001 2.07328 R9 2.84893 -0.00002 0.00003 -0.00011 -0.00008 2.84885 R10 2.07953 -0.00001 0.00000 -0.00002 -0.00002 2.07951 R11 2.08174 -0.00002 0.00000 -0.00006 -0.00006 2.08167 R12 2.52049 0.00002 0.00000 0.00003 0.00003 2.52052 R13 2.06235 0.00000 -0.00001 0.00002 0.00001 2.06236 R14 2.05347 -0.00001 0.00000 -0.00003 -0.00003 2.05344 R15 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 A1 2.03328 -0.00001 0.00001 -0.00004 -0.00003 2.03325 A2 2.12675 0.00001 -0.00001 0.00007 0.00006 2.12681 A3 2.12314 0.00000 0.00000 -0.00002 -0.00002 2.12312 A4 2.07625 0.00000 -0.00002 0.00003 0.00001 2.07626 A5 2.18646 -0.00001 -0.00001 -0.00002 -0.00003 2.18643 A6 2.02043 0.00001 0.00003 -0.00001 0.00002 2.02045 A7 1.96117 0.00001 0.00001 0.00003 0.00003 1.96120 A8 1.90960 -0.00001 -0.00002 -0.00005 -0.00007 1.90954 A9 1.91481 0.00003 0.00001 0.00024 0.00025 1.91506 A10 1.89610 0.00001 0.00001 -0.00001 0.00000 1.89610 A11 1.91610 -0.00003 0.00000 -0.00015 -0.00015 1.91595 A12 1.86338 0.00000 0.00000 -0.00007 -0.00007 1.86331 A13 2.02243 -0.00003 0.00000 -0.00011 -0.00012 2.02232 A14 1.90212 0.00001 0.00002 0.00007 0.00008 1.90220 A15 1.90757 -0.00001 -0.00003 -0.00012 -0.00015 1.90742 A16 1.89890 0.00001 0.00003 0.00004 0.00007 1.89897 A17 1.89337 0.00002 -0.00002 0.00012 0.00010 1.89347 A18 1.82970 0.00000 0.00000 0.00002 0.00003 1.82972 A19 2.21692 -0.00002 0.00000 -0.00007 -0.00007 2.21685 A20 1.99927 0.00001 0.00001 0.00003 0.00004 1.99931 A21 2.06699 0.00001 -0.00001 0.00004 0.00003 2.06702 A22 2.11586 0.00001 -0.00001 0.00005 0.00004 2.11590 A23 2.13904 -0.00001 0.00000 -0.00003 -0.00003 2.13901 A24 2.02829 0.00000 0.00001 -0.00001 -0.00001 2.02828 D1 -0.00598 0.00000 0.00000 -0.00009 -0.00009 -0.00606 D2 -3.13659 0.00001 0.00004 0.00021 0.00025 -3.13634 D3 3.13990 0.00000 0.00001 -0.00031 -0.00030 3.13960 D4 0.00928 0.00000 0.00005 -0.00001 0.00004 0.00932 D5 2.07266 -0.00001 0.00025 0.00002 0.00027 2.07293 D6 -2.10287 0.00000 0.00024 0.00000 0.00024 -2.10263 D7 -0.06409 0.00000 0.00024 0.00002 0.00026 -0.06383 D8 -1.05827 0.00000 0.00029 0.00031 0.00060 -1.05767 D9 1.04938 0.00000 0.00029 0.00029 0.00057 1.04995 D10 3.08817 0.00001 0.00028 0.00031 0.00059 3.08876 D11 3.10820 -0.00001 -0.00016 0.00013 -0.00003 3.10817 D12 -1.02706 -0.00001 -0.00011 0.00015 0.00004 -1.02702 D13 0.96323 -0.00001 -0.00012 0.00015 0.00004 0.96327 D14 0.99279 0.00000 -0.00015 0.00018 0.00003 0.99283 D15 3.14072 0.00000 -0.00010 0.00020 0.00011 3.14083 D16 -1.15217 0.00000 -0.00010 0.00020 0.00010 -1.15207 D17 -1.03897 0.00001 -0.00015 0.00035 0.00021 -1.03877 D18 1.10896 0.00001 -0.00010 0.00037 0.00028 1.10923 D19 3.09925 0.00001 -0.00010 0.00037 0.00027 3.09952 D20 -0.00171 0.00001 0.00068 -0.00013 0.00055 -0.00116 D21 3.13815 0.00001 0.00063 0.00009 0.00071 3.13887 D22 -2.15133 0.00000 0.00064 -0.00017 0.00047 -2.15086 D23 0.98853 0.00001 0.00058 0.00005 0.00063 0.98917 D24 2.15071 -0.00001 0.00063 -0.00027 0.00035 2.15106 D25 -0.99262 -0.00001 0.00057 -0.00005 0.00052 -0.99210 D26 3.14119 0.00000 -0.00009 0.00018 0.00009 3.14128 D27 -0.00078 0.00001 -0.00004 0.00027 0.00023 -0.00055 D28 0.00139 0.00000 -0.00003 -0.00005 -0.00008 0.00131 D29 -3.14058 0.00000 0.00002 0.00004 0.00006 -3.14051 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-2.876809D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5046 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5384 -DE/DX = 0.0 ! ! R7 R(6,15) 1.1001 -DE/DX = 0.0 ! ! R8 R(6,16) 1.0971 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5076 -DE/DX = 0.0 ! ! R10 R(7,13) 1.1004 -DE/DX = 0.0 ! ! R11 R(7,14) 1.1016 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3338 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0914 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0866 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4983 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.854 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.6472 -DE/DX = 0.0 ! ! A4 A(1,5,4) 118.9601 -DE/DX = 0.0 ! ! A5 A(1,5,6) 125.2751 -DE/DX = 0.0 ! ! A6 A(4,5,6) 115.762 -DE/DX = 0.0 ! ! A7 A(5,6,7) 112.3668 -DE/DX = 0.0 ! ! A8 A(5,6,15) 109.4121 -DE/DX = 0.0 ! ! A9 A(5,6,16) 109.7103 -DE/DX = 0.0 ! ! A10 A(7,6,15) 108.6387 -DE/DX = 0.0 ! ! A11 A(7,6,16) 109.7845 -DE/DX = 0.0 ! ! A12 A(15,6,16) 106.7639 -DE/DX = 0.0 ! ! A13 A(6,7,8) 115.8769 -DE/DX = 0.0 ! ! A14 A(6,7,13) 108.9833 -DE/DX = 0.0 ! ! A15 A(6,7,14) 109.2956 -DE/DX = 0.0 ! ! A16 A(8,7,13) 108.7988 -DE/DX = 0.0 ! ! A17 A(8,7,14) 108.4823 -DE/DX = 0.0 ! ! A18 A(13,7,14) 104.834 -DE/DX = 0.0 ! ! A19 A(7,8,9) 127.0204 -DE/DX = 0.0 ! ! A20 A(7,8,12) 114.5499 -DE/DX = 0.0 ! ! A21 A(9,8,12) 118.4296 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.2298 -DE/DX = 0.0 ! ! A23 A(8,9,11) 122.5579 -DE/DX = 0.0 ! ! A24 A(10,9,11) 116.2123 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -0.3424 -DE/DX = 0.0 ! ! D2 D(2,1,5,6) -179.7136 -DE/DX = 0.0 ! ! D3 D(3,1,5,4) 179.9028 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 0.5316 -DE/DX = 0.0 ! ! D5 D(1,5,6,7) 118.7546 -DE/DX = 0.0 ! ! D6 D(1,5,6,15) -120.4858 -DE/DX = 0.0 ! ! D7 D(1,5,6,16) -3.6719 -DE/DX = 0.0 ! ! D8 D(4,5,6,7) -60.6345 -DE/DX = 0.0 ! ! D9 D(4,5,6,15) 60.1251 -DE/DX = 0.0 ! ! D10 D(4,5,6,16) 176.939 -DE/DX = 0.0 ! ! D11 D(5,6,7,8) 178.0866 -DE/DX = 0.0 ! ! D12 D(5,6,7,13) -58.8461 -DE/DX = 0.0 ! ! D13 D(5,6,7,14) 55.1891 -DE/DX = 0.0 ! ! D14 D(15,6,7,8) 56.8828 -DE/DX = 0.0 ! ! D15 D(15,6,7,13) 179.9501 -DE/DX = 0.0 ! ! D16 D(15,6,7,14) -66.0148 -DE/DX = 0.0 ! ! D17 D(16,6,7,8) -59.5288 -DE/DX = 0.0 ! ! D18 D(16,6,7,13) 63.5385 -DE/DX = 0.0 ! ! D19 D(16,6,7,14) 177.5737 -DE/DX = 0.0 ! ! D20 D(6,7,8,9) -0.0979 -DE/DX = 0.0 ! ! D21 D(6,7,8,12) 179.8029 -DE/DX = 0.0 ! ! D22 D(13,7,8,9) -123.262 -DE/DX = 0.0 ! ! D23 D(13,7,8,12) 56.6388 -DE/DX = 0.0 ! ! D24 D(14,7,8,9) 123.2264 -DE/DX = 0.0 ! ! D25 D(14,7,8,12) -56.8729 -DE/DX = 0.0 ! ! D26 D(7,8,9,10) 179.9771 -DE/DX = 0.0 ! ! D27 D(7,8,9,11) -0.0445 -DE/DX = 0.0 ! ! D28 D(12,8,9,10) 0.0797 -DE/DX = 0.0 ! ! D29 D(12,8,9,11) -179.9418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820724 -0.326170 -0.207651 2 1 0 -3.824139 0.069867 -0.075209 3 1 0 -2.705952 -1.123237 -0.939972 4 1 0 -1.948770 0.937353 1.214855 5 6 0 -1.783968 0.135235 0.492516 6 6 0 -0.365629 -0.350935 0.367449 7 6 0 0.596928 0.761391 -0.082966 8 6 0 2.049107 0.371053 -0.190856 9 6 0 2.579937 -0.825931 0.062977 10 1 0 3.646245 -1.004119 -0.046796 11 1 0 1.982709 -1.673371 0.388477 12 1 0 2.711898 1.175166 -0.515134 13 1 0 0.261751 1.152792 -1.055297 14 1 0 0.515266 1.615354 0.608130 15 1 0 -0.024963 -0.738590 1.339038 16 1 0 -0.322540 -1.188331 -0.340086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086843 0.000000 3 H 1.088477 1.849772 0.000000 4 H 2.092921 2.435940 3.076139 0.000000 5 C 1.333414 2.118699 2.117977 1.091937 0.000000 6 C 2.521675 3.512024 2.789787 2.210005 1.504556 7 C 3.588688 4.474829 3.898114 2.862845 2.528223 8 C 4.919518 5.882100 5.040303 4.275481 3.900649 9 C 5.430483 6.467901 5.388406 4.994516 4.489099 10 H 6.504396 7.547243 6.415789 6.055185 5.574602 11 H 5.024269 6.080573 4.904178 4.791170 4.179681 12 H 5.740946 6.643418 5.900529 4.977072 4.723307 13 H 3.522426 4.339101 3.741774 3.175911 2.759731 14 H 3.945104 4.656814 4.502527 2.626647 2.736895 15 H 3.221586 4.133695 3.539709 2.554455 2.138754 16 H 2.646088 3.730203 2.458608 3.095319 2.140286 6 7 8 9 10 6 C 0.000000 7 C 1.538394 0.000000 8 C 2.581457 1.507590 0.000000 9 C 2.999114 2.544251 1.333785 0.000000 10 H 4.085753 3.523729 2.112511 1.086652 0.000000 11 H 2.695175 2.840900 2.125960 1.086641 1.845187 12 H 3.546704 2.197972 1.091351 2.087107 2.416946 13 H 2.163101 1.100439 2.133779 3.246516 4.138132 14 H 2.167994 1.101607 2.130571 3.243445 4.134440 15 H 1.100144 2.158422 2.806002 2.901976 3.933040 16 H 1.097130 2.170932 2.842298 2.952654 3.983868 11 12 13 14 15 11 H 0.000000 12 H 3.076101 0.000000 13 H 3.610177 2.509083 0.000000 14 H 3.607957 2.506129 1.745057 0.000000 15 H 2.410005 3.819794 3.064698 2.523317 0.000000 16 H 2.465814 3.850269 2.516700 3.075985 1.763598 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 2.848914 0.290699 -0.368630 2 1 0 3.859868 -0.087180 -0.240541 3 1 0 2.706181 1.043623 -1.141621 4 1 0 2.028460 -0.898422 1.145689 5 6 0 1.835917 -0.140384 0.383697 6 6 0 0.409366 0.323777 0.268830 7 6 0 -0.551745 -0.821877 -0.092278 8 6 0 -2.010585 -0.452747 -0.183679 9 6 0 -2.548309 0.751414 0.015906 10 1 0 -3.619059 0.912472 -0.075560 11 1 0 -1.952583 1.621890 0.276999 12 1 0 -2.672311 -1.280549 -0.444273 13 1 0 -0.237345 -1.264628 -1.049403 14 1 0 -0.442524 -1.634278 0.643666 15 1 0 0.089502 0.762692 1.225573 16 1 0 0.338467 1.119085 -0.483601 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4637602 1.5216824 1.4268896 ********************************************************************** 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) (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 -- -10.18895 -10.18761 -10.18688 -10.18578 -10.17559 Alpha occ. eigenvalues -- -10.17417 -0.80962 -0.76642 -0.70678 -0.64007 Alpha occ. eigenvalues -- -0.55566 -0.53730 -0.47485 -0.46008 -0.43096 Alpha occ. eigenvalues -- -0.42406 -0.39769 -0.36041 -0.35648 -0.34089 Alpha occ. eigenvalues -- -0.33023 -0.25304 -0.25009 Alpha virt. eigenvalues -- 0.02432 0.02758 0.10509 0.11998 0.12695 Alpha virt. eigenvalues -- 0.13808 0.15050 0.16871 0.18439 0.18976 Alpha virt. eigenvalues -- 0.19801 0.21403 0.23210 0.30415 0.30905 Alpha virt. eigenvalues -- 0.37352 0.37846 0.49763 0.50612 0.52957 Alpha virt. eigenvalues -- 0.55192 0.56641 0.57377 0.62329 0.63600 Alpha virt. eigenvalues -- 0.65240 0.67180 0.67787 0.68375 0.69999 Alpha virt. eigenvalues -- 0.71564 0.75676 0.83137 0.85389 0.86154 Alpha virt. eigenvalues -- 0.86974 0.89043 0.89853 0.90928 0.93202 Alpha virt. eigenvalues -- 0.94108 0.95629 0.98066 1.04081 1.08293 Alpha virt. eigenvalues -- 1.11852 1.15892 1.21043 1.24721 1.35062 Alpha virt. eigenvalues -- 1.42964 1.47696 1.50918 1.61036 1.64277 Alpha virt. eigenvalues -- 1.70460 1.72802 1.78571 1.87389 1.90033 Alpha virt. eigenvalues -- 1.91148 1.92689 1.97655 2.01992 2.04682 Alpha virt. eigenvalues -- 2.09602 2.13761 2.16659 2.24103 2.30974 Alpha virt. eigenvalues -- 2.32303 2.35546 2.46100 2.47552 2.47769 Alpha virt. eigenvalues -- 2.55613 2.59636 2.77420 2.79482 2.91566 Alpha virt. eigenvalues -- 2.93610 4.10143 4.12634 4.19995 4.27529 Alpha virt. eigenvalues -- 4.38850 4.54441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007676 0.365294 0.368718 -0.047495 0.685202 -0.033174 2 H 0.365294 0.568800 -0.043704 -0.008211 -0.024613 0.004904 3 H 0.368718 -0.043704 0.574184 0.006129 -0.035094 -0.012390 4 H -0.047495 -0.008211 0.006129 0.611031 0.366408 -0.056459 5 C 0.685202 -0.024613 -0.035094 0.366408 4.770792 0.393334 6 C -0.033174 0.004904 -0.012390 -0.056459 0.393334 5.022444 7 C -0.001567 -0.000099 0.000216 -0.002153 -0.041150 0.366145 8 C -0.000019 0.000002 -0.000009 -0.000006 0.003765 -0.036952 9 C -0.000001 0.000000 -0.000001 -0.000001 0.000474 -0.008144 10 H 0.000000 0.000000 0.000000 0.000000 -0.000006 -0.000034 11 H -0.000001 0.000000 0.000001 0.000005 -0.000010 0.006259 12 H 0.000000 0.000000 0.000000 0.000001 -0.000113 0.003964 13 H 0.001555 -0.000048 0.000084 -0.000139 0.000419 -0.037576 14 H 0.000167 0.000005 0.000020 0.004309 -0.002400 -0.040240 15 H 0.000866 -0.000210 0.000165 -0.002113 -0.034222 0.366955 16 H -0.006327 0.000057 0.006922 0.005297 -0.038681 0.369642 7 8 9 10 11 12 1 C -0.001567 -0.000019 -0.000001 0.000000 -0.000001 0.000000 2 H -0.000099 0.000002 0.000000 0.000000 0.000000 0.000000 3 H 0.000216 -0.000009 -0.000001 0.000000 0.000001 0.000000 4 H -0.002153 -0.000006 -0.000001 0.000000 0.000005 0.000001 5 C -0.041150 0.003765 0.000474 -0.000006 -0.000010 -0.000113 6 C 0.366145 -0.036952 -0.008144 -0.000034 0.006259 0.003964 7 C 5.054069 0.379106 -0.044860 0.005582 -0.014754 -0.050834 8 C 0.379106 4.782448 0.694007 -0.024078 -0.034263 0.365561 9 C -0.044860 0.694007 5.006481 0.364649 0.368605 -0.048085 10 H 0.005582 -0.024078 0.364649 0.571012 -0.044287 -0.008910 11 H -0.014754 -0.034263 0.368605 -0.044287 0.570218 0.006046 12 H -0.050834 0.365561 -0.048085 -0.008910 0.006046 0.610863 13 H 0.361524 -0.033446 0.000583 -0.000143 0.000175 -0.001264 14 H 0.363955 -0.034588 0.000687 -0.000150 0.000187 -0.001282 15 H -0.043053 -0.002291 0.002174 -0.000025 0.001729 -0.000006 16 H -0.035374 -0.002003 0.001999 -0.000022 0.001544 -0.000004 13 14 15 16 1 C 0.001555 0.000167 0.000866 -0.006327 2 H -0.000048 0.000005 -0.000210 0.000057 3 H 0.000084 0.000020 0.000165 0.006922 4 H -0.000139 0.004309 -0.002113 0.005297 5 C 0.000419 -0.002400 -0.034222 -0.038681 6 C -0.037576 -0.040240 0.366955 0.369642 7 C 0.361524 0.363955 -0.043053 -0.035374 8 C -0.033446 -0.034588 -0.002291 -0.002003 9 C 0.000583 0.000687 0.002174 0.001999 10 H -0.000143 -0.000150 -0.000025 -0.000022 11 H 0.000175 0.000187 0.001729 0.001544 12 H -0.001264 -0.001282 -0.000006 -0.000004 13 H 0.595141 -0.040574 0.006236 -0.005910 14 H -0.040574 0.605342 -0.005599 0.005710 15 H 0.006236 -0.005599 0.599805 -0.038790 16 H -0.005910 0.005710 -0.038790 0.590917 Mulliken charges: 1 1 C -0.340892 2 H 0.137823 3 H 0.134759 4 H 0.123396 5 C -0.044106 6 C -0.308677 7 C -0.296752 8 C -0.057235 9 C -0.338568 10 H 0.136410 11 H 0.138547 12 H 0.124063 13 H 0.153381 14 H 0.144450 15 H 0.148378 16 H 0.145023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068311 5 C 0.079290 6 C -0.015277 7 C 0.001080 8 C 0.066828 9 C -0.063611 Electronic spatial extent (au): = 861.2078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0445 Y= -0.3137 Z= 0.0659 Tot= 0.3236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9719 YY= -37.2064 ZZ= -39.1397 XY= -0.0798 XZ= 0.0983 YZ= -0.6904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1341 YY= 0.8996 ZZ= -1.0337 XY= -0.0798 XZ= 0.0983 YZ= -0.6904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6096 YYY= -0.3428 ZZZ= 0.6254 XYY= -3.2281 XXY= -2.1803 XXZ= -2.7110 XZZ= 2.9427 YZZ= -0.6494 YYZ= 0.0033 XYZ= -4.2681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.7094 YYYY= -147.9523 ZZZZ= -80.2552 XXXY= -10.3511 XXXZ= 1.0934 YYYX= 0.4279 YYYZ= -1.1306 ZZZX= -0.1856 ZZZY= -0.9615 XXYY= -183.5923 XXZZ= -184.3871 YYZZ= -36.6998 XXYZ= -4.9302 YYXZ= -0.8763 ZZXY= 1.9869 N-N= 2.139397665640D+02 E-N=-9.698472029079D+02 KE= 2.322207868935D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RB3LYP|6-31G(d)|C6H10|MYH11|06-N ov-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||anti4-631g||0,1|C,- 2.8207239559,-0.326170187,-0.2076508287|H,-3.824138827,0.0698674049,-0 .0752090859|H,-2.7059516763,-1.1232370021,-0.9399716667|H,-1.948770340 9,0.9373528108,1.2148551687|C,-1.7839675711,0.1352347002,0.492515938|C ,-0.3656287089,-0.3509348806,0.3674486419|C,0.5969277819,0.7613905885, -0.0829660968|C,2.0491066764,0.3710534622,-0.1908558025|C,2.5799374579 ,-0.8259307486,0.0629765786|H,3.6462447524,-1.0041186149,-0.0467963024 |H,1.9827087019,-1.6733711169,0.3884766174|H,2.7118981754,1.1751664984 ,-0.5151344493|H,0.261751344,1.1527922159,-1.0552967068|H,0.5152657787 ,1.6153544111,0.6081304907|H,-0.0249626721,-0.7385903184,1.3390379426| H,-0.3225398065,-1.1883306233,-0.3400862187||Version=EM64W-G09RevD.01| State=1-A|HF=-234.6107887|RMSD=2.757e-009|RMSF=1.478e-005|Dipole=0.019 4173,0.1244864,0.0183831|Quadrupole=0.0943891,0.7236294,-0.8180185,-0. 04516,-0.0884076,0.4308329|PG=C01 [X(C6H10)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 4 minutes 52.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 23:17:36 2014.