Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7492. 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 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.46309 1.1029 0.70224 H -2.58534 1.04283 1.31121 H -3.17992 1.26782 -0.31634 C -4.34424 2.26981 1.18546 H -4.96568 2.79452 0.49019 C -4.33258 2.63212 2.49128 H -3.71114 2.10741 3.18655 H -4.9448 3.4429 2.82702 C -3.38333 -1.74414 -0.98047 H -4.00477 -1.21943 -1.67573 H -2.7711 -2.55491 -1.31621 C -3.37166 -1.38182 0.32535 H -2.75023 -1.90653 1.02062 C -4.25281 -0.21491 0.80857 H -5.13057 -0.15484 0.1996 H -4.53599 -0.37984 1.82715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,14) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.3552 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.3552 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A13 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A14 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,9,12) 120.0 estimate D2E/DX2 ! ! A16 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A17 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A18 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,14,12) 109.4712 estimate D2E/DX2 ! ! A20 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A21 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 150.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -30.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 30.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -150.0 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -90.0 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -60.0 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 60.0 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 60.0 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -60.0 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 180.0 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 60.0 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -60.0 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.0001 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -179.9999 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.9999 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 0.0001 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -180.0 estimate D2E/DX2 ! ! D24 D(9,12,14,1) -90.0 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 150.0 estimate D2E/DX2 ! ! D27 D(13,12,14,1) 90.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -150.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -30.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.463092 1.102901 0.702244 2 1 0 -2.585339 1.042828 1.311210 3 1 0 -3.179918 1.267823 -0.316340 4 6 0 -4.344241 2.269810 1.185462 5 1 0 -4.965677 2.794519 0.490194 6 6 0 -4.332575 2.632125 2.491279 7 1 0 -3.711140 2.107415 3.186547 8 1 0 -4.944804 3.442898 2.827022 9 6 0 -3.383329 -1.744139 -0.980466 10 1 0 -4.004766 -1.219430 -1.675733 11 1 0 -2.771103 -2.554914 -1.316208 12 6 0 -3.371664 -1.381825 0.325352 13 1 0 -2.750227 -1.906533 1.020619 14 6 0 -4.252812 -0.214915 0.808569 15 1 0 -5.130566 -0.154843 0.199603 16 1 0 -4.535986 -0.379837 1.827153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.272510 3.067328 2.483995 1.070000 0.000000 6 C 2.509019 2.640315 3.327561 1.355200 2.105120 7 H 2.691159 2.432625 3.641061 2.105120 3.052261 8 H 3.490808 3.691219 4.210285 2.105120 2.425200 9 C 3.308098 3.695370 3.091012 4.661157 5.026538 10 H 3.367701 4.006797 2.952076 4.525095 4.661157 11 H 4.234691 4.458878 3.972429 5.657834 6.057697 12 C 2.514809 2.732978 2.732978 3.875582 4.473243 13 H 3.109057 2.968226 3.471114 4.473243 5.223932 14 C 1.540000 2.148263 2.148263 2.514809 3.109057 15 H 2.148263 3.024610 2.468846 2.732978 2.968226 16 H 2.148263 2.468846 3.024610 2.732978 3.471114 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 5.666196 5.683830 6.621218 0.000000 10 H 5.683831 5.898804 6.549488 1.070000 0.000000 11 H 6.621219 6.549488 7.606911 1.070000 1.853294 12 C 4.661157 4.525094 5.657833 1.355200 2.105120 13 H 5.026538 4.661157 6.057696 2.105120 3.052261 14 C 3.308098 3.367700 4.234690 2.509019 2.691159 15 H 3.695370 4.006796 4.458876 2.640315 2.432624 16 H 3.091012 2.952075 3.972427 3.327561 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 H 2.425200 1.070000 0.000000 14 C 3.490808 1.540000 2.272510 0.000000 15 H 3.691218 2.148263 3.067328 1.070000 0.000000 16 H 4.210284 2.148263 2.483995 1.070000 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 0.455164 -0.316238 0.534527 2 1 0 0.548759 0.352706 1.364378 3 1 0 0.027299 -1.238990 0.866733 4 6 0 1.846592 -0.583422 -0.068914 5 1 0 2.053432 -1.520366 -0.542467 6 6 0 2.809078 0.368136 -0.000167 7 1 0 2.602238 1.305081 0.473385 8 1 0 3.775849 0.182496 -0.419443 9 6 0 -2.809078 -0.368136 0.000167 10 1 0 -2.602238 -1.305080 -0.473386 11 1 0 -3.775849 -0.182495 0.419441 12 6 0 -1.846592 0.583422 0.068914 13 1 0 -2.053432 1.520366 0.542467 14 6 0 -0.455164 0.316238 -0.534527 15 1 0 -0.548759 -0.352706 -1.364378 16 1 0 -0.027299 1.238989 -0.866733 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781206 1.4814250 1.4308006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816350594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.682792775 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464798 0.393246 0.385362 0.272702 -0.030732 -0.089784 2 H 0.393246 0.484753 -0.021018 -0.044343 0.001585 -0.000156 3 H 0.385362 -0.021018 0.490856 -0.041896 -0.001198 0.002573 4 C 0.272702 -0.044343 -0.041896 5.308908 0.399712 0.525242 5 H -0.030732 0.001585 -0.001198 0.399712 0.444470 -0.039499 6 C -0.089784 -0.000156 0.002573 0.525242 -0.039499 5.224010 7 H -0.001955 0.001547 0.000056 -0.054357 0.001980 0.400323 8 H 0.002482 0.000046 -0.000052 -0.050236 -0.001311 0.394136 9 C 0.000046 0.000362 0.002371 -0.000057 0.000002 -0.000001 10 H 0.000287 0.000008 0.000379 -0.000009 0.000000 0.000000 11 H -0.000052 -0.000002 -0.000016 0.000001 0.000000 0.000000 12 C -0.089980 0.000097 -0.000584 0.005603 -0.000038 -0.000057 13 H 0.001006 0.000419 0.000094 -0.000038 0.000000 0.000002 14 C 0.228475 -0.045782 -0.045927 -0.089979 0.001006 0.000046 15 H -0.045782 0.002953 -0.000956 0.000097 0.000419 0.000362 16 H -0.045927 -0.000956 0.003177 -0.000584 0.000094 0.002371 7 8 9 10 11 12 1 C -0.001955 0.002482 0.000046 0.000287 -0.000052 -0.089980 2 H 0.001547 0.000046 0.000362 0.000008 -0.000002 0.000097 3 H 0.000056 -0.000052 0.002371 0.000379 -0.000016 -0.000584 4 C -0.054357 -0.050236 -0.000057 -0.000009 0.000001 0.005603 5 H 0.001980 -0.001311 0.000002 0.000000 0.000000 -0.000038 6 C 0.400323 0.394136 -0.000001 0.000000 0.000000 -0.000057 7 H 0.464663 -0.018968 0.000000 0.000000 0.000000 -0.000009 8 H -0.018968 0.463025 0.000000 0.000000 0.000000 0.000001 9 C 0.000000 0.000000 5.224010 0.400323 0.394136 0.525242 10 H 0.000000 0.000000 0.400323 0.464663 -0.018968 -0.054357 11 H 0.000000 0.000000 0.394136 -0.018968 0.463025 -0.050236 12 C -0.000009 0.000001 0.525242 -0.054357 -0.050236 5.308908 13 H 0.000000 0.000000 -0.039499 0.001980 -0.001311 0.399712 14 C 0.000287 -0.000052 -0.089784 -0.001955 0.002482 0.272702 15 H 0.000008 -0.000002 -0.000156 0.001547 0.000046 -0.044343 16 H 0.000379 -0.000016 0.002573 0.000056 -0.000052 -0.041896 13 14 15 16 1 C 0.001006 0.228475 -0.045782 -0.045927 2 H 0.000419 -0.045782 0.002953 -0.000956 3 H 0.000094 -0.045927 -0.000956 0.003177 4 C -0.000038 -0.089979 0.000097 -0.000584 5 H 0.000000 0.001006 0.000419 0.000094 6 C 0.000002 0.000046 0.000362 0.002371 7 H 0.000000 0.000287 0.000008 0.000379 8 H 0.000000 -0.000052 -0.000002 -0.000016 9 C -0.039499 -0.089784 -0.000156 0.002573 10 H 0.001980 -0.001955 0.001547 0.000056 11 H -0.001311 0.002482 0.000046 -0.000052 12 C 0.399712 0.272702 -0.044343 -0.041896 13 H 0.444470 -0.030732 0.001585 -0.001198 14 C -0.030732 5.464798 0.393246 0.385362 15 H 0.001585 0.393246 0.484753 -0.021018 16 H -0.001198 0.385362 -0.021018 0.490856 Mulliken charges: 1 1 C -0.444192 2 H 0.227241 3 H 0.226779 4 C -0.230766 5 H 0.223511 6 C -0.419567 7 H 0.206047 8 H 0.210947 9 C -0.419567 10 H 0.206047 11 H 0.210947 12 C -0.230766 13 H 0.223511 14 C -0.444192 15 H 0.227241 16 H 0.226779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009828 4 C -0.007255 6 C -0.002573 9 C -0.002573 12 C -0.007255 14 C 0.009828 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4486 YY= -36.6509 ZZ= -41.2261 XY= 0.3837 XZ= -1.7437 YZ= 2.3734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3401 YY= 2.4576 ZZ= -2.1176 XY= 0.3837 XZ= -1.7437 YZ= 2.3734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.8605 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= 7.9265 XXXZ= -37.6926 YYYX= -0.9678 YYYZ= 5.5100 ZZZX= -0.2325 ZZZY= 3.7699 XXYY= -180.0852 XXZZ= -196.0054 YYZZ= -33.8660 XXYZ= 13.8335 YYXZ= -1.2656 ZZXY= 0.3483 N-N= 2.138816350594D+02 E-N=-9.658678919458D+02 KE= 2.311264549960D+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 -0.025619365 0.016532313 0.006012353 2 1 0.008486842 0.000511991 0.003802744 3 1 0.004917444 -0.000890422 -0.008511461 4 6 0.018849283 0.002258801 0.051415393 5 1 -0.001354587 -0.001374936 -0.004093331 6 6 -0.005873741 -0.008994194 -0.053598918 7 1 0.000759800 0.002344360 0.004787997 8 1 -0.000147505 0.000147693 0.005977281 9 6 0.005873453 0.008993953 0.053598999 10 1 -0.000759713 -0.002344286 -0.004788017 11 1 0.000147624 -0.000147596 -0.005977311 12 6 -0.018849233 -0.002258754 -0.051415419 13 1 0.001354590 0.001374935 0.004093335 14 6 0.025619391 -0.016532280 -0.006012359 15 1 -0.008486844 -0.000511992 -0.003802748 16 1 -0.004917441 0.000890415 0.008511463 ------------------------------------------------------------------- Cartesian Forces: Max 0.053598999 RMS 0.017353456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056467 RMS 0.008787302 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.36722813D-02 EMin= 2.36824050D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634189 RMS(Int)= 0.00113161 Iteration 2 RMS(Cart)= 0.00180982 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R2 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R3 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R4 2.91018 0.00862 0.00000 0.02886 0.02886 2.93904 R5 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R6 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R7 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R8 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R9 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R10 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R11 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R12 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R13 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R14 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R15 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 A1 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A2 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A3 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A4 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A5 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A6 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A7 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A8 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A9 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A10 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A11 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A12 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A13 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A14 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A15 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A16 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A17 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A18 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A19 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A20 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A21 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A22 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A23 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A24 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 D1 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D2 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D3 0.52360 0.00155 0.00000 0.06303 0.06303 0.58663 D4 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D5 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D6 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D7 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D10 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D11 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D15 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D16 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D17 -3.14159 0.00142 0.00000 0.04112 0.04133 -3.10026 D18 3.14159 0.00060 0.00000 0.00865 0.00844 -3.13316 D19 0.00000 0.00054 0.00000 0.00717 0.00695 0.00696 D20 3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316 D21 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D22 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D23 -3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D24 -1.57080 -0.00111 0.00000 -0.02859 -0.02858 -1.59938 D25 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D26 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D27 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D28 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D29 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.166432 0.001800 NO RMS Displacement 0.045770 0.001200 NO Predicted change in Energy=-7.325629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.467308 1.115923 0.730424 2 1 0 -2.573449 1.044579 1.336785 3 1 0 -3.167986 1.295042 -0.294550 4 6 0 -4.318394 2.272113 1.237448 5 1 0 -4.957492 2.760532 0.526076 6 6 0 -4.329255 2.663039 2.491897 7 1 0 -3.693896 2.195487 3.219685 8 1 0 -4.968830 3.457656 2.824335 9 6 0 -3.386650 -1.775054 -0.981084 10 1 0 -4.022008 -1.307501 -1.708871 11 1 0 -2.747074 -2.569670 -1.313521 12 6 0 -3.397511 -1.384128 0.273366 13 1 0 -2.758413 -1.872547 0.984737 14 6 0 -4.248597 -0.227938 0.780389 15 1 0 -5.142456 -0.156594 0.174029 16 1 0 -4.547919 -0.407057 1.805363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082473 0.000000 3 H 1.082705 1.754269 0.000000 4 C 1.522562 2.135777 2.150610 0.000000 5 H 2.228709 3.047196 2.454266 1.073801 0.000000 6 C 2.497861 2.652651 3.314250 1.313996 2.066069 7 H 2.722722 2.474935 3.665682 2.079696 3.028445 8 H 3.481773 3.711280 4.200878 2.084896 2.401687 9 C 3.360582 3.739538 3.153511 4.708459 5.030966 10 H 3.482936 4.111767 3.082676 4.645673 4.734872 11 H 4.275517 4.485205 4.018889 5.693800 6.056494 12 C 2.542445 2.776429 2.748302 3.891732 4.435720 13 H 3.081908 2.944108 3.440631 4.435720 5.148955 14 C 1.555272 2.176005 2.154688 2.542445 3.081908 15 H 2.176005 3.065064 2.495064 2.776428 2.944108 16 H 2.154688 2.495065 3.034962 2.748302 3.440632 6 7 8 9 10 6 C 0.000000 7 H 1.073294 0.000000 8 H 1.072841 1.837071 0.000000 9 C 5.713736 5.788441 6.660763 0.000000 10 H 5.788441 6.055514 6.644784 1.073294 0.000000 11 H 6.660762 6.644784 7.641120 1.072841 1.837071 12 C 4.708459 4.645673 5.693800 1.313996 2.079696 13 H 5.030966 4.734873 6.056494 2.066069 3.028445 14 C 3.360582 3.482936 4.275518 2.497861 2.722722 15 H 3.739538 4.111768 4.485206 2.652651 2.474935 16 H 3.153511 3.082677 4.018890 3.314250 3.665682 11 12 13 14 15 11 H 0.000000 12 C 2.084896 0.000000 13 H 2.401687 1.073801 0.000000 14 C 3.481773 1.522562 2.228709 0.000000 15 H 3.711280 2.135777 3.047196 1.082473 0.000000 16 H 4.200878 2.150610 2.454266 1.082705 1.754269 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 0.483477 -0.298523 0.530897 2 1 0 0.572125 0.379311 1.370201 3 1 0 0.059595 -1.228055 0.889425 4 6 0 1.867189 -0.544994 -0.054584 5 1 0 2.030927 -1.483489 -0.550028 6 6 0 2.836398 0.341197 -0.011165 7 1 0 2.699253 1.283070 0.484848 8 1 0 3.788994 0.150617 -0.466386 9 6 0 -2.836398 -0.341197 0.011165 10 1 0 -2.699253 -1.283070 -0.484847 11 1 0 -3.788994 -0.150617 0.466387 12 6 0 -1.867189 0.544994 0.054584 13 1 0 -2.030927 1.483489 0.550028 14 6 0 -0.483477 0.298523 -0.530897 15 1 0 -0.572125 -0.379311 -1.370201 16 1 0 -0.059595 1.228055 -0.889425 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933543 1.4502582 1.4100082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884148778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005219 -0.001938 0.000636 Ang= 0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722744. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690191657 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005127564 0.005083322 0.000005688 2 1 0.001273733 -0.002300646 -0.000193911 3 1 0.001575504 0.000286147 -0.000147721 4 6 0.002687375 -0.005968640 -0.002200904 5 1 -0.001062396 -0.001223339 -0.002217799 6 6 -0.000304649 0.001216988 -0.000538371 7 1 -0.000356071 0.001229882 0.002886686 8 1 0.000988878 0.000141209 0.002194274 9 6 0.000304736 -0.001216906 0.000538344 10 1 0.000356034 -0.001229916 -0.002886679 11 1 -0.000988913 -0.000141243 -0.002194263 12 6 -0.002687345 0.005968659 0.002200893 13 1 0.001062377 0.001223321 0.002217806 14 6 0.005127546 -0.005083352 -0.000005677 15 1 -0.001273735 0.002300648 0.000193913 16 1 -0.001575509 -0.000286137 0.000147721 ------------------------------------------------------------------- Cartesian Forces: Max 0.005968659 RMS 0.002367789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104002 RMS 0.001802284 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10041878D-03 EMin= 2.34382052D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375064 RMS(Int)= 0.00261963 Iteration 2 RMS(Cart)= 0.00337789 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R2 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R3 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R4 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R5 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R6 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R7 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R8 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R9 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R10 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R11 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R12 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R13 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R14 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R15 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 A1 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A2 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A3 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A4 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A5 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A6 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A7 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A8 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A9 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A10 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A11 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A12 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A13 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A14 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A15 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A16 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A17 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A18 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A19 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A20 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A21 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A22 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A23 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A24 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 D1 2.65628 0.00104 0.00224 0.13793 0.14021 2.79649 D2 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D3 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D4 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D5 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D6 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D7 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D10 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D11 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D15 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D16 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D17 -3.10026 -0.00037 0.00242 -0.01812 -0.01574 -3.11600 D18 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 D19 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D20 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 D21 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D22 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D23 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D24 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D25 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D26 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D27 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D28 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 D29 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.241585 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.462903 1.112512 0.779381 2 1 0 -2.597529 0.995435 1.423693 3 1 0 -3.101724 1.328172 -0.220513 4 6 0 -4.332892 2.243636 1.279896 5 1 0 -5.017742 2.661356 0.562122 6 6 0 -4.312566 2.707869 2.510514 7 1 0 -3.633000 2.323328 3.249955 8 1 0 -4.964323 3.498291 2.830838 9 6 0 -3.403338 -1.819884 -0.999701 10 1 0 -4.082905 -1.435343 -1.739141 11 1 0 -2.751582 -2.610306 -1.320024 12 6 0 -3.383012 -1.355651 0.230917 13 1 0 -2.698163 -1.773370 0.948691 14 6 0 -4.253002 -0.224527 0.731432 15 1 0 -5.118375 -0.107449 0.087120 16 1 0 -4.614181 -0.440187 1.731326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085226 0.000000 3 H 1.084780 1.751668 0.000000 4 C 1.512230 2.142468 2.145945 0.000000 5 H 2.205367 3.061867 2.461914 1.076433 0.000000 6 C 2.502782 2.656119 3.290625 1.315426 2.072599 7 H 2.756581 2.484096 3.649210 2.092207 3.042403 8 H 3.486356 3.721029 4.182037 2.092435 2.418757 9 C 3.430398 3.801077 3.257049 4.751087 5.012694 10 H 3.635784 4.256588 3.302418 4.765707 4.790894 11 H 4.332765 4.533551 4.104039 5.728951 6.038905 12 C 2.529629 2.750872 2.736022 3.867492 4.349526 13 H 2.990286 2.811056 3.339082 4.349526 5.019629 14 C 1.553779 2.169820 2.154649 2.529629 2.990286 15 H 2.169820 3.058994 2.494500 2.750872 2.811056 16 H 2.154649 2.494500 3.037153 2.736022 3.339082 6 7 8 9 10 6 C 0.000000 7 H 1.075386 0.000000 8 H 1.073387 1.824450 0.000000 9 C 5.800764 5.939572 6.737410 0.000000 10 H 5.939573 6.262674 6.782503 1.075386 0.000000 11 H 6.737410 6.782503 7.709788 1.073387 1.824450 12 C 4.751087 4.765707 5.728951 1.315426 2.092207 13 H 5.012694 4.790894 6.038905 2.072599 3.042403 14 C 3.430398 3.635783 4.332765 2.502782 2.756581 15 H 3.801077 4.256587 4.533550 2.656119 2.484095 16 H 3.257048 3.302417 4.104039 3.290625 3.649210 11 12 13 14 15 11 H 0.000000 12 C 2.092435 0.000000 13 H 2.418757 1.076433 0.000000 14 C 3.486356 1.512230 2.205367 0.000000 15 H 3.721029 2.142468 3.061867 1.085226 0.000000 16 H 4.182037 2.145945 2.461914 1.084780 1.751668 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 0.505149 -0.149226 0.571064 2 1 0 0.591380 0.722779 1.211289 3 1 0 0.107060 -0.960136 1.171645 4 6 0 1.861907 -0.521911 0.016852 5 1 0 1.958805 -1.530252 -0.347245 6 6 0 2.883889 0.302463 -0.062566 7 1 0 2.826922 1.312311 0.302698 8 1 0 3.824294 0.003186 -0.484741 9 6 0 -2.883889 -0.302463 0.062565 10 1 0 -2.826922 -1.312310 -0.302699 11 1 0 -3.824294 -0.003186 0.484739 12 6 0 -1.861907 0.521911 -0.016852 13 1 0 -1.958805 1.530252 0.347245 14 6 0 -0.505149 0.149226 -0.571064 15 1 0 -0.591380 -0.722779 -1.211289 16 1 0 -0.107060 0.960136 -1.171645 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802809 1.4146248 1.3897488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222180389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995032 0.099494 -0.001959 0.002979 Ang= 11.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722578. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691742974 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472269 0.000632168 0.000670494 2 1 -0.000568828 -0.000260841 0.000023407 3 1 0.000106651 0.000464510 0.000466539 4 6 0.001194947 -0.000838331 -0.001571798 5 1 -0.000827272 -0.000737433 0.000325104 6 6 0.000851247 0.001142264 0.001041795 7 1 -0.000358419 -0.000084305 -0.000195664 8 1 -0.000179191 -0.000118653 -0.000038644 9 6 -0.000851319 -0.001142329 -0.001041765 10 1 0.000358453 0.000084335 0.000195652 11 1 0.000179222 0.000118684 0.000038633 12 6 -0.001194990 0.000838290 0.001571819 13 1 0.000827296 0.000737457 -0.000325115 14 6 -0.000472251 -0.000632138 -0.000670507 15 1 0.000568830 0.000260840 -0.000023409 16 1 -0.000106644 -0.000464519 -0.000466541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571819 RMS 0.000682544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091767 RMS 0.000381386 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62014 RFO step: Lambda=-8.48760319D-04 EMin= 1.67936707D-03 Quartic linear search produced a step of 0.61290. Iteration 1 RMS(Cart)= 0.10832646 RMS(Int)= 0.00796055 Iteration 2 RMS(Cart)= 0.00865468 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005176 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R2 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R3 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R4 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R5 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R6 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R7 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R8 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R9 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R10 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R11 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R12 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R13 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R14 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R15 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 A1 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A2 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A3 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A4 1.92615 -0.00026 0.00246 -0.00683 -0.00438 1.92177 A5 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A6 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A7 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A8 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A9 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A10 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A11 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A12 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A13 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A14 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A15 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A16 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A17 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A18 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A19 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A20 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A21 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A22 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A23 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A24 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 D1 2.79649 0.00056 0.08593 0.13650 0.22245 3.01894 D2 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D3 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D4 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D5 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D6 1.74895 0.00041 0.09167 0.11171 0.20338 1.95232 D7 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D10 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D11 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D15 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D16 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D17 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D18 -3.12741 -0.00033 0.00352 -0.02654 -0.02301 3.13276 D19 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D20 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 D21 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D22 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D23 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D24 -1.74895 -0.00041 -0.09167 -0.11171 -0.20337 -1.95232 D25 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D26 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D27 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D28 -2.79649 -0.00056 -0.08593 -0.13651 -0.22245 -3.01894 D29 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.293973 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.455792 1.102867 0.849576 2 1 0 -2.648014 0.933407 1.554248 3 1 0 -3.009466 1.366369 -0.103500 4 6 0 -4.346633 2.218821 1.330623 5 1 0 -5.106904 2.534713 0.636025 6 6 0 -4.281947 2.771633 2.523570 7 1 0 -3.543515 2.478891 3.248241 8 1 0 -4.966065 3.538292 2.834729 9 6 0 -3.433957 -1.883648 -1.012756 10 1 0 -4.172389 -1.590905 -1.737428 11 1 0 -2.749838 -2.650305 -1.323916 12 6 0 -3.369272 -1.330836 0.180191 13 1 0 -2.609001 -1.646727 0.874789 14 6 0 -4.260113 -0.214882 0.661237 15 1 0 -5.067891 -0.045422 -0.043434 16 1 0 -4.706439 -0.478385 1.614314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085258 0.000000 3 H 1.084895 1.751067 0.000000 4 C 1.506771 2.141870 2.138083 0.000000 5 H 2.195895 3.074647 2.512204 1.077156 0.000000 6 C 2.503910 2.643558 3.239672 1.316399 2.073526 7 H 2.766718 2.461718 3.571706 2.095208 3.044828 8 H 3.486122 3.714622 4.144722 2.094525 2.421014 9 C 3.519663 3.891403 3.401404 4.811928 5.003912 10 H 3.802961 4.419390 3.573176 4.894621 4.850497 11 H 4.394171 4.597520 4.206007 5.771025 6.023416 12 C 2.525564 2.745004 2.735847 3.857305 4.262584 13 H 2.877145 2.668386 3.193145 4.262583 4.876574 14 C 1.555270 2.171382 2.156223 2.525564 2.877145 15 H 2.171382 3.060475 2.496774 2.745004 2.668386 16 H 2.156223 2.496774 3.038704 2.735847 3.193146 6 7 8 9 10 6 C 0.000000 7 H 1.075234 0.000000 8 H 1.073593 1.821256 0.000000 9 C 5.907311 6.099168 6.822604 0.000000 10 H 6.099168 6.466500 6.916878 1.075234 0.000000 11 H 6.822604 6.916878 7.778478 1.073593 1.821256 12 C 4.811929 4.894621 5.771025 1.316399 2.095208 13 H 5.003912 4.850497 6.023416 2.073526 3.044828 14 C 3.519664 3.802962 4.394172 2.503910 2.766718 15 H 3.891403 4.419390 4.597521 2.643558 2.461718 16 H 3.401405 3.573177 4.206009 3.239672 3.571706 11 12 13 14 15 11 H 0.000000 12 C 2.094525 0.000000 13 H 2.421014 1.077156 0.000000 14 C 3.486122 1.506771 2.195895 0.000000 15 H 3.714622 2.141870 3.074647 1.085258 0.000000 16 H 4.144722 2.138083 2.512204 1.084895 1.751067 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 0.535835 0.133049 0.547626 2 1 0 0.632931 1.202695 0.703242 3 1 0 0.185524 -0.302960 1.477236 4 6 0 1.864752 -0.464353 0.163635 5 1 0 1.887799 -1.539646 0.104635 6 6 0 2.941380 0.229349 -0.140595 7 1 0 2.956959 1.303785 -0.102195 8 1 0 3.855836 -0.242144 -0.447297 9 6 0 -2.941380 -0.229349 0.140596 10 1 0 -2.956959 -1.303785 0.102196 11 1 0 -3.855836 0.242144 0.447299 12 6 0 -1.864752 0.464353 -0.163636 13 1 0 -1.887799 1.539645 -0.104634 14 6 0 -0.535835 -0.133049 -0.547627 15 1 0 -0.632931 -1.202695 -0.703242 16 1 0 -0.185524 0.302960 -1.477236 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878144 1.3742052 1.3586209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158397018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980009 0.198917 -0.002126 0.003254 Ang= 22.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722318. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692433380 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001122544 -0.001050729 -0.000942538 2 1 -0.000651307 0.000359973 0.000215502 3 1 0.000175286 0.000138034 -0.000379669 4 6 -0.001652460 -0.000527013 0.001597704 5 1 0.000352303 0.000469075 0.000106714 6 6 0.000046362 0.000119634 0.000843447 7 1 0.000061897 -0.000347715 -0.000718417 8 1 0.000187178 0.000399257 -0.000907645 9 6 -0.000046261 -0.000119530 -0.000843509 10 1 -0.000061945 0.000347663 0.000718444 11 1 -0.000187226 -0.000399312 0.000907671 12 6 0.001652548 0.000527110 -0.001597759 13 1 -0.000352345 -0.000469125 -0.000106686 14 6 -0.001122580 0.001050667 0.000942566 15 1 0.000651305 -0.000359972 -0.000215498 16 1 -0.000175298 -0.000138016 0.000379673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652548 RMS 0.000717363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972184 RMS 0.000424376 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55333335D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97535 0.02465 Iteration 1 RMS(Cart)= 0.03528927 RMS(Int)= 0.00047685 Iteration 2 RMS(Cart)= 0.00078241 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R2 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R3 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R4 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R5 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R6 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R7 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R8 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R9 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R10 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R11 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R12 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R13 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R14 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R15 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 A1 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A2 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A3 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A4 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A5 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A6 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A7 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A8 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A9 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A10 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A11 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A12 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A13 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A14 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A15 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A16 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A17 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A18 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A19 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A20 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A21 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A22 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A23 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A24 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 D1 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084 D2 -0.16824 0.00035 -0.00492 0.08128 0.07637 -0.09187 D3 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057 D4 -2.23894 0.00044 -0.00493 0.08173 0.07681 -2.16213 D5 -1.14368 -0.00032 -0.00557 0.03447 0.02888 -1.11479 D6 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568 D7 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D10 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D11 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D15 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D16 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D17 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D18 3.13276 0.00038 0.00057 0.02276 0.02331 -3.12711 D19 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D20 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 D21 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D22 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D23 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D24 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D25 0.16824 -0.00035 0.00492 -0.08128 -0.07637 0.09187 D26 2.23894 -0.00044 0.00493 -0.08173 -0.07681 2.16213 D27 1.14368 0.00032 0.00557 -0.03447 -0.02888 1.11479 D28 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084 D29 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.076104 0.001800 NO RMS Displacement 0.035113 0.001200 NO Predicted change in Energy=-1.380313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.461300 1.102367 0.871401 2 1 0 -2.672607 0.924579 1.594520 3 1 0 -2.992604 1.387141 -0.065410 4 6 0 -4.367049 2.206232 1.356180 5 1 0 -5.131906 2.515338 0.663904 6 6 0 -4.279543 2.789401 2.532174 7 1 0 -3.522212 2.517996 3.244696 8 1 0 -4.951730 3.571877 2.829292 9 6 0 -3.436362 -1.901415 -1.021361 10 1 0 -4.193693 -1.630011 -1.733883 11 1 0 -2.764175 -2.683893 -1.318478 12 6 0 -3.348855 -1.318246 0.154633 13 1 0 -2.583999 -1.627353 0.846910 14 6 0 -4.254604 -0.214382 0.639413 15 1 0 -5.043297 -0.036594 -0.083707 16 1 0 -4.723301 -0.499156 1.576223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084688 0.000000 3 H 1.085535 1.752635 0.000000 4 C 1.507948 2.137890 2.140310 0.000000 5 H 2.197831 3.073225 2.526131 1.076939 0.000000 6 C 2.504750 2.634198 3.220246 1.315563 2.071731 7 H 2.764100 2.446198 3.537813 2.092234 3.041646 8 H 3.486144 3.705031 4.121959 2.092104 2.416122 9 C 3.550476 3.925863 3.453313 4.836491 5.022220 10 H 3.845750 4.462948 3.650976 4.929026 4.879912 11 H 4.429145 4.638428 4.265640 5.799683 6.047147 12 C 2.527008 2.749700 2.737600 3.860360 4.258520 13 H 2.867338 2.660663 3.175919 4.258520 4.866950 14 C 1.554663 2.170755 2.157382 2.527008 2.867338 15 H 2.170755 3.059489 2.496538 2.749700 2.660663 16 H 2.157382 2.496538 3.041116 2.737600 3.175918 6 7 8 9 10 6 C 0.000000 7 H 1.074662 0.000000 8 H 1.073492 1.823938 0.000000 9 C 5.944941 6.143111 6.861545 0.000000 10 H 6.143111 6.514837 6.961094 1.074662 0.000000 11 H 6.861546 6.961094 7.818188 1.073492 1.823938 12 C 4.836491 4.929026 5.799682 1.315563 2.092234 13 H 5.022220 4.879912 6.047147 2.071731 3.041646 14 C 3.550476 3.845750 4.429144 2.504750 2.764100 15 H 3.925863 4.462947 4.638428 2.634198 2.446198 16 H 3.453313 3.650976 4.265639 3.220246 3.537813 11 12 13 14 15 11 H 0.000000 12 C 2.092104 0.000000 13 H 2.416122 1.076939 0.000000 14 C 3.486144 1.507948 2.197831 0.000000 15 H 3.705031 2.137890 3.073225 1.084688 0.000000 16 H 4.121959 2.140310 2.526131 1.085535 1.752635 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 0.547332 0.190256 0.518146 2 1 0 0.652608 1.269340 0.550453 3 1 0 0.217398 -0.139038 1.498500 4 6 0 1.869587 -0.447434 0.173325 5 1 0 1.886399 -1.523831 0.203076 6 6 0 2.961102 0.211709 -0.150454 7 1 0 2.987636 1.285679 -0.178426 8 1 0 3.878757 -0.291794 -0.388737 9 6 0 -2.961102 -0.211709 0.150454 10 1 0 -2.987636 -1.285679 0.178425 11 1 0 -3.878757 0.291794 0.388735 12 6 0 -1.869587 0.447434 -0.173325 13 1 0 -1.886399 1.523831 -0.203077 14 6 0 -0.547332 -0.190256 -0.518146 15 1 0 -0.652608 -1.269340 -0.550452 16 1 0 -0.217398 0.139038 -1.498500 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434373 1.3612743 1.3434151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734257184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999067 0.043183 -0.000652 0.000700 Ang= 4.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692495375 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035375 -0.001433620 0.000241074 2 1 0.000018307 0.000022012 0.000046469 3 1 -0.000208811 0.000345681 0.000029970 4 6 0.000782910 0.001379006 -0.001315956 5 1 -0.000395138 -0.000400280 0.000197292 6 6 0.000485306 0.000762072 0.000697389 7 1 -0.000200285 -0.000344809 0.000122730 8 1 -0.000286667 -0.000356738 0.000000080 9 6 -0.000485367 -0.000762135 -0.000697346 10 1 0.000200317 0.000344845 -0.000122751 11 1 0.000286702 0.000356777 -0.000000100 12 6 -0.000783000 -0.001379107 0.001316017 13 1 0.000395179 0.000400325 -0.000197320 14 6 0.001035409 0.001433679 -0.000241102 15 1 -0.000018307 -0.000022010 -0.000046472 16 1 0.000208822 -0.000345698 -0.000029975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433679 RMS 0.000633794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902990 RMS 0.000318845 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= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99863777D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424 Iteration 1 RMS(Cart)= 0.01230789 RMS(Int)= 0.00007581 Iteration 2 RMS(Cart)= 0.00010730 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R2 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R3 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R4 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R5 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R6 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R7 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R8 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R9 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R10 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R11 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R12 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R13 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R14 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R15 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 A1 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A2 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A3 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A4 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A5 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A6 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A7 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A8 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A9 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A10 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A11 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A12 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A13 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A14 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A15 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A16 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A17 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A18 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A19 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A20 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A21 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A22 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A23 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A24 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 D1 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D2 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D3 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D4 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D5 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D6 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99916 D7 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D10 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02773 D11 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D15 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D16 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D17 -3.14055 0.00060 0.01517 -0.00100 0.01417 -3.12638 D18 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016 D19 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D20 3.12711 0.00059 0.00795 0.00797 0.01592 -3.14016 D21 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D22 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D23 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D24 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99916 D25 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D26 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D27 1.11479 -0.00017 0.01348 -0.00350 0.00997 1.12477 D28 -3.05084 -0.00007 0.01449 -0.00396 0.01053 -3.04031 D29 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.033033 0.001800 NO RMS Displacement 0.012327 0.001200 NO Predicted change in Energy=-3.981327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.461019 1.103025 0.863313 2 1 0 -2.666593 0.930472 1.581360 3 1 0 -3.000176 1.382105 -0.079072 4 6 0 -4.361166 2.213229 1.347241 5 1 0 -5.125442 2.525349 0.655689 6 6 0 -4.279462 2.785639 2.529695 7 1 0 -3.531646 2.500516 3.246940 8 1 0 -4.954696 3.563877 2.830609 9 6 0 -3.436443 -1.897654 -1.018881 10 1 0 -4.184259 -1.612531 -1.736126 11 1 0 -2.761208 -2.675892 -1.319795 12 6 0 -3.354739 -1.325244 0.163573 13 1 0 -2.590463 -1.637364 0.855124 14 6 0 -4.254886 -0.215039 0.647500 15 1 0 -5.049312 -0.042487 -0.070546 16 1 0 -4.715729 -0.494120 1.589886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084656 0.000000 3 H 1.085519 1.752793 0.000000 4 C 1.508975 2.138189 2.139493 0.000000 5 H 2.199185 3.073505 2.522625 1.076931 0.000000 6 C 2.505567 2.634830 3.226786 1.316255 2.072518 7 H 2.763991 2.446939 3.549036 2.092724 3.042265 8 H 3.486706 3.705518 4.128744 2.092106 2.416189 9 C 3.542221 3.918191 3.439533 4.832495 5.021938 10 H 3.828107 4.447009 3.621564 4.916797 4.871207 11 H 4.419944 4.629419 4.250157 5.794519 6.045250 12 C 2.529312 2.751712 2.741228 3.864552 4.266689 13 H 2.875354 2.669643 3.187127 4.266689 4.877916 14 C 1.553735 2.169554 2.157098 2.529312 2.875354 15 H 2.169554 3.058233 2.495695 2.751712 2.669643 16 H 2.157098 2.495695 3.041177 2.741228 3.187127 6 7 8 9 10 6 C 0.000000 7 H 1.074692 0.000000 8 H 1.073380 1.824594 0.000000 9 C 5.936018 6.127821 6.852152 0.000000 10 H 6.127821 6.494151 6.945779 1.074692 0.000000 11 H 6.852152 6.945778 7.808455 1.073380 1.824594 12 C 4.832495 4.916796 5.794519 1.316255 2.092724 13 H 5.021938 4.871207 6.045250 2.072518 3.042265 14 C 3.542221 3.828107 4.419944 2.505567 2.763991 15 H 3.918191 4.447009 4.629419 2.634830 2.446939 16 H 3.439533 3.621563 4.250157 3.226786 3.549036 11 12 13 14 15 11 H 0.000000 12 C 2.092106 0.000000 13 H 2.416189 1.076931 0.000000 14 C 3.486706 1.508975 2.199185 0.000000 15 H 3.705518 2.138189 3.073505 1.084656 0.000000 16 H 4.128743 2.139493 2.522625 1.085519 1.752793 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 0.543866 0.167124 0.528963 2 1 0 0.648779 1.243755 0.608570 3 1 0 0.208786 -0.204641 1.492220 4 6 0 1.870456 -0.454837 0.167953 5 1 0 1.891288 -1.531544 0.160998 6 6 0 2.956266 0.219733 -0.145889 7 1 0 2.974127 1.294262 -0.151505 8 1 0 3.873190 -0.272455 -0.408849 9 6 0 -2.956266 -0.219733 0.145889 10 1 0 -2.974127 -1.294262 0.151505 11 1 0 -3.873190 0.272455 0.408849 12 6 0 -1.870456 0.454837 -0.167953 13 1 0 -1.891288 1.531544 -0.160998 14 6 0 -0.543866 -0.167124 -0.528963 15 1 0 -0.648779 -1.243755 -0.608570 16 1 0 -0.208785 0.204641 -1.492220 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889960 1.3636990 1.3465956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729199765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.017394 0.000143 -0.000352 Ang= -1.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534140 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221208 -0.000441490 0.000143373 2 1 0.000095002 0.000077634 0.000028626 3 1 -0.000030777 0.000069629 0.000027185 4 6 0.000076538 0.000109107 -0.000007113 5 1 0.000020534 0.000010746 -0.000025639 6 6 -0.000038518 -0.000195582 -0.000010381 7 1 0.000057971 0.000064219 -0.000069615 8 1 -0.000017204 -0.000012044 -0.000029046 9 6 0.000038503 0.000195567 0.000010390 10 1 -0.000057966 -0.000064213 0.000069613 11 1 0.000017208 0.000012048 0.000029045 12 6 -0.000076531 -0.000109096 0.000007105 13 1 -0.000020535 -0.000010747 0.000025641 14 6 0.000221208 0.000441486 -0.000143370 15 1 -0.000095002 -0.000077635 -0.000028627 16 1 0.000030777 -0.000069629 -0.000027184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441490 RMS 0.000122350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291072 RMS 0.000065919 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2726D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13002 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69051042D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122407 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R2 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R3 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R4 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R5 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R6 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R7 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R8 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R9 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R10 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R11 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R12 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R13 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R14 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R15 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 A1 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A2 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A3 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A4 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A5 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A6 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A7 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A8 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A9 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A10 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A11 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A12 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A13 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A14 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A15 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A16 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A17 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A18 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A19 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A20 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A21 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A22 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A23 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A24 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 D1 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D2 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D3 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D4 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D5 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D6 1.99916 0.00003 0.00077 0.00068 0.00145 2.00060 D7 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D10 1.02773 0.00006 0.00007 0.00116 0.00123 1.02896 D11 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D15 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D16 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D17 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D18 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 D19 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D20 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D21 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D22 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D23 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D24 -1.99916 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D25 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D26 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D27 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D28 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D29 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.003123 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.460970 1.102508 0.864240 2 1 0 -2.666826 0.930017 1.582745 3 1 0 -2.999580 1.382610 -0.077551 4 6 0 -4.361082 2.212867 1.347408 5 1 0 -5.125674 2.524267 0.655869 6 6 0 -4.279444 2.785323 2.529757 7 1 0 -3.529994 2.502065 3.245987 8 1 0 -4.955040 3.563302 2.830472 9 6 0 -3.436461 -1.897337 -1.018944 10 1 0 -4.185911 -1.614079 -1.735173 11 1 0 -2.760865 -2.675317 -1.319659 12 6 0 -3.354822 -1.324882 0.163405 13 1 0 -2.590231 -1.636282 0.854944 14 6 0 -4.254935 -0.214523 0.646574 15 1 0 -5.049078 -0.042032 -0.071932 16 1 0 -4.716325 -0.494625 1.588364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.085498 1.752754 0.000000 4 C 1.508824 2.138128 2.138580 0.000000 5 H 2.199103 3.073543 2.522214 1.076939 0.000000 6 C 2.505137 2.634298 3.225478 1.316176 2.072610 7 H 2.763375 2.445969 3.546889 2.092593 3.042269 8 H 3.486233 3.704988 4.127450 2.091875 2.416114 9 C 3.542041 3.918553 3.440224 4.832011 5.020859 10 H 3.829143 4.448441 3.624258 4.917165 4.870950 11 H 4.419448 4.629387 4.250481 5.793814 6.044064 12 C 2.528766 2.751806 2.741308 3.863947 4.265488 13 H 2.873890 2.668605 3.186036 4.265488 4.876297 14 C 1.553167 2.169902 2.156642 2.528766 2.873890 15 H 2.169902 3.059078 2.496013 2.751806 2.668605 16 H 2.156642 2.496013 3.040805 2.741308 3.186036 6 7 8 9 10 6 C 0.000000 7 H 1.074661 0.000000 8 H 1.073365 1.824729 0.000000 9 C 5.935588 6.128060 6.851472 0.000000 10 H 6.128060 6.494985 6.945643 1.074661 0.000000 11 H 6.851472 6.945643 7.807583 1.073365 1.824729 12 C 4.832011 4.917165 5.793814 1.316176 2.092593 13 H 5.020859 4.870950 6.044064 2.072610 3.042269 14 C 3.542041 3.829143 4.419448 2.505137 2.763375 15 H 3.918553 4.448441 4.629387 2.634298 2.445969 16 H 3.440224 3.624258 4.250481 3.225478 3.546889 11 12 13 14 15 11 H 0.000000 12 C 2.091875 0.000000 13 H 2.416114 1.076939 0.000000 14 C 3.486233 1.508824 2.199103 0.000000 15 H 3.704988 2.138128 3.073543 1.084743 0.000000 16 H 4.127450 2.138580 2.522214 1.085498 1.752754 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 0.543920 0.169428 0.527757 2 1 0 0.649299 1.246365 0.603717 3 1 0 0.209849 -0.198909 1.492656 4 6 0 1.870168 -0.454291 0.169159 5 1 0 1.890325 -1.531032 0.164872 6 6 0 2.956062 0.219074 -0.146646 7 1 0 2.974818 1.293553 -0.152920 8 1 0 3.872670 -0.274326 -0.408369 9 6 0 -2.956062 -0.219074 0.146646 10 1 0 -2.974818 -1.293553 0.152921 11 1 0 -3.872670 0.274326 0.408369 12 6 0 -1.870168 0.454291 -0.169159 13 1 0 -1.890325 1.531032 -0.164872 14 6 0 -0.543920 -0.169428 -0.527757 15 1 0 -0.649299 -1.246365 -0.603717 16 1 0 -0.209849 0.198909 -1.492656 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951837959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001605 -0.000018 0.000032 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535162 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084451 -0.000084631 -0.000071980 2 1 0.000004453 0.000000898 -0.000005058 3 1 0.000048254 -0.000003777 -0.000022722 4 6 -0.000036103 -0.000024785 0.000100154 5 1 0.000008335 -0.000004856 -0.000001196 6 6 0.000036252 0.000051154 -0.000066843 7 1 -0.000029479 -0.000023714 0.000009578 8 1 -0.000005977 0.000002371 0.000016170 9 6 -0.000036244 -0.000051144 0.000066837 10 1 0.000029476 0.000023711 -0.000009575 11 1 0.000005974 -0.000002374 -0.000016168 12 6 0.000036101 0.000024782 -0.000100151 13 1 -0.000008335 0.000004856 0.000001196 14 6 0.000084450 0.000084632 0.000071978 15 1 -0.000004453 -0.000000898 0.000005058 16 1 -0.000048254 0.000003777 0.000022721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100154 RMS 0.000043131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109941 RMS 0.000021751 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5134D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02971 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.99971347D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85042 0.16600 -0.00620 -0.00863 -0.00159 Iteration 1 RMS(Cart)= 0.00023454 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R2 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R3 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R4 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R5 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R6 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R7 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R8 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R9 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R10 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R11 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R14 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R15 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 A1 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A2 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A3 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A4 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A5 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A6 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A7 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A8 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A9 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A10 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A11 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A12 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A13 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A14 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A15 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A16 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A17 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A18 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A19 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A20 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A21 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A22 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A23 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A24 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 D1 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D2 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D3 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D4 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D5 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D6 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D7 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D10 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D11 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D15 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D16 0.02015 -0.00004 -0.00070 -0.00043 -0.00113 0.01902 D17 -3.12569 0.00000 -0.00028 0.00026 -0.00003 -3.12572 D18 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 D19 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D20 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D21 -0.02015 0.00004 0.00070 0.00043 0.00113 -0.01902 D22 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D23 3.12569 0.00000 0.00028 -0.00026 0.00003 3.12572 D24 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D25 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D26 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D27 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D28 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D29 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326966D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5088 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5532 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3162 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0747 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0747 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3162 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5088 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0847 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7302 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9779 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4043 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9689 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.3307 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.3427 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.5122 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.8019 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.6774 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8246 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8623 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3127 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.3127 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8246 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.6774 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.8019 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.5122 -DE/DX = 0.0 ! ! A19 A(1,14,12) 111.3427 -DE/DX = 0.0 ! ! A20 A(1,14,15) 109.4043 -DE/DX = 0.0 ! ! A21 A(1,14,16) 108.3307 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.9779 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.9689 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.7302 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 174.2576 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -6.8122 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 55.7775 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -125.2923 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -64.3041 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 114.6261 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -58.2281 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 62.8169 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 58.955 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -62.8169 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -180.0 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 180.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 58.2281 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -58.955 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.1545 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -179.0888 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.9568 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -0.2001 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 179.9568 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -1.1545 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.2001 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 179.0888 -DE/DX = 0.0 ! ! D24 D(9,12,14,1) -114.6261 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) 6.8122 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) 125.2923 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) 64.3041 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -174.2576 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -55.7775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.460970 1.102508 0.864240 2 1 0 -2.666826 0.930017 1.582745 3 1 0 -2.999580 1.382610 -0.077551 4 6 0 -4.361082 2.212867 1.347408 5 1 0 -5.125674 2.524267 0.655869 6 6 0 -4.279444 2.785323 2.529757 7 1 0 -3.529994 2.502065 3.245987 8 1 0 -4.955040 3.563302 2.830472 9 6 0 -3.436461 -1.897337 -1.018944 10 1 0 -4.185911 -1.614079 -1.735173 11 1 0 -2.760865 -2.675317 -1.319659 12 6 0 -3.354822 -1.324882 0.163405 13 1 0 -2.590231 -1.636282 0.854944 14 6 0 -4.254935 -0.214523 0.646574 15 1 0 -5.049078 -0.042032 -0.071932 16 1 0 -4.716325 -0.494625 1.588364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.085498 1.752754 0.000000 4 C 1.508824 2.138128 2.138580 0.000000 5 H 2.199103 3.073543 2.522214 1.076939 0.000000 6 C 2.505137 2.634298 3.225478 1.316176 2.072610 7 H 2.763375 2.445969 3.546889 2.092593 3.042269 8 H 3.486233 3.704988 4.127450 2.091875 2.416114 9 C 3.542041 3.918553 3.440224 4.832011 5.020859 10 H 3.829143 4.448441 3.624258 4.917165 4.870950 11 H 4.419448 4.629387 4.250481 5.793814 6.044064 12 C 2.528766 2.751806 2.741308 3.863947 4.265488 13 H 2.873890 2.668605 3.186036 4.265488 4.876297 14 C 1.553167 2.169902 2.156642 2.528766 2.873890 15 H 2.169902 3.059078 2.496013 2.751806 2.668605 16 H 2.156642 2.496013 3.040805 2.741308 3.186036 6 7 8 9 10 6 C 0.000000 7 H 1.074661 0.000000 8 H 1.073365 1.824729 0.000000 9 C 5.935588 6.128060 6.851472 0.000000 10 H 6.128060 6.494985 6.945643 1.074661 0.000000 11 H 6.851472 6.945643 7.807583 1.073365 1.824729 12 C 4.832011 4.917165 5.793814 1.316176 2.092593 13 H 5.020859 4.870950 6.044064 2.072610 3.042269 14 C 3.542041 3.829143 4.419448 2.505137 2.763375 15 H 3.918553 4.448441 4.629387 2.634298 2.445969 16 H 3.440224 3.624258 4.250481 3.225478 3.546889 11 12 13 14 15 11 H 0.000000 12 C 2.091875 0.000000 13 H 2.416114 1.076939 0.000000 14 C 3.486233 1.508824 2.199103 0.000000 15 H 3.704988 2.138128 3.073543 1.084743 0.000000 16 H 4.127450 2.138580 2.522214 1.085498 1.752754 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 0.543920 0.169428 0.527757 2 1 0 0.649299 1.246365 0.603717 3 1 0 0.209849 -0.198909 1.492656 4 6 0 1.870168 -0.454291 0.169159 5 1 0 1.890325 -1.531032 0.164872 6 6 0 2.956062 0.219074 -0.146646 7 1 0 2.974818 1.293553 -0.152920 8 1 0 3.872670 -0.274326 -0.408369 9 6 0 -2.956062 -0.219074 0.146646 10 1 0 -2.974818 -1.293553 0.152921 11 1 0 -3.872670 0.274326 0.408369 12 6 0 -1.870168 0.454291 -0.169159 13 1 0 -1.890325 1.531032 -0.164872 14 6 0 -0.543920 -0.169428 -0.527757 15 1 0 -0.649299 -1.246365 -0.603717 16 1 0 -0.209849 0.198909 -1.492656 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462846 0.391660 0.382627 0.273799 -0.040138 -0.080130 2 H 0.391660 0.499209 -0.022558 -0.049618 0.002210 0.001782 3 H 0.382627 -0.022558 0.501005 -0.045537 -0.000554 0.000956 4 C 0.273799 -0.049618 -0.045537 5.268918 0.398249 0.544539 5 H -0.040138 0.002210 -0.000554 0.398249 0.459279 -0.040978 6 C -0.080130 0.001782 0.000956 0.544539 -0.040978 5.195600 7 H -0.001949 0.002262 0.000058 -0.054800 0.002309 0.399803 8 H 0.002628 0.000055 -0.000059 -0.051146 -0.002115 0.396011 9 C 0.000756 0.000182 0.000921 -0.000055 0.000002 0.000000 10 H 0.000056 0.000003 0.000062 -0.000001 0.000000 0.000000 11 H -0.000070 0.000000 -0.000010 0.000001 0.000000 0.000000 12 C -0.082152 -0.000101 0.000962 0.004458 -0.000032 -0.000055 13 H -0.000138 0.001402 0.000209 -0.000032 0.000000 0.000002 14 C 0.234723 -0.043475 -0.049128 -0.082152 -0.000138 0.000756 15 H -0.043475 0.002810 -0.001042 -0.000101 0.001402 0.000182 16 H -0.049128 -0.001042 0.003368 0.000962 0.000209 0.000921 7 8 9 10 11 12 1 C -0.001949 0.002628 0.000756 0.000056 -0.000070 -0.082152 2 H 0.002262 0.000055 0.000182 0.000003 0.000000 -0.000101 3 H 0.000058 -0.000059 0.000921 0.000062 -0.000010 0.000962 4 C -0.054800 -0.051146 -0.000055 -0.000001 0.000001 0.004458 5 H 0.002309 -0.002115 0.000002 0.000000 0.000000 -0.000032 6 C 0.399803 0.396011 0.000000 0.000000 0.000000 -0.000055 7 H 0.469523 -0.021665 0.000000 0.000000 0.000000 -0.000001 8 H -0.021665 0.466157 0.000000 0.000000 0.000000 0.000001 9 C 0.000000 0.000000 5.195600 0.399803 0.396011 0.544539 10 H 0.000000 0.000000 0.399803 0.469523 -0.021665 -0.054800 11 H 0.000000 0.000000 0.396011 -0.021665 0.466157 -0.051146 12 C -0.000001 0.000001 0.544539 -0.054800 -0.051146 5.268918 13 H 0.000000 0.000000 -0.040978 0.002309 -0.002115 0.398249 14 C 0.000056 -0.000070 -0.080130 -0.001949 0.002628 0.273799 15 H 0.000003 0.000000 0.001782 0.002262 0.000055 -0.049618 16 H 0.000062 -0.000010 0.000956 0.000058 -0.000059 -0.045537 13 14 15 16 1 C -0.000138 0.234723 -0.043475 -0.049128 2 H 0.001402 -0.043475 0.002810 -0.001042 3 H 0.000209 -0.049128 -0.001042 0.003368 4 C -0.000032 -0.082152 -0.000101 0.000962 5 H 0.000000 -0.000138 0.001402 0.000209 6 C 0.000002 0.000756 0.000182 0.000921 7 H 0.000000 0.000056 0.000003 0.000062 8 H 0.000000 -0.000070 0.000000 -0.000010 9 C -0.040978 -0.080130 0.001782 0.000956 10 H 0.002309 -0.001949 0.002262 0.000058 11 H -0.002115 0.002628 0.000055 -0.000059 12 C 0.398249 0.273799 -0.049618 -0.045537 13 H 0.459279 -0.040138 0.002210 -0.000554 14 C -0.040138 5.462846 0.391660 0.382627 15 H 0.002210 0.391660 0.499209 -0.022558 16 H -0.000554 0.382627 -0.022558 0.501005 Mulliken charges: 1 1 C -0.451916 2 H 0.215218 3 H 0.228722 4 C -0.207483 5 H 0.220296 6 C -0.419389 7 H 0.204340 8 H 0.210213 9 C -0.419389 10 H 0.204340 11 H 0.210213 12 C -0.207483 13 H 0.220296 14 C -0.451916 15 H 0.215218 16 H 0.228722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007976 4 C 0.012812 6 C -0.004837 9 C -0.004837 12 C 0.012812 14 C -0.007976 Electronic spatial extent (au): = 910.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= -1.6263 YZ= -0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= -1.6263 YZ= -0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0614 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= -3.8764 XXXZ= -36.2285 YYYX= 1.7138 YYYZ= -0.1118 ZZZX= -1.0237 ZZZY= -1.3293 XXYY= -183.1788 XXZZ= -217.8676 YYZZ= -33.4110 XXYZ= 1.2676 YYXZ= -0.6122 ZZXY= 0.2016 N-N= 2.130951837959D+02 E-N=-9.643653161405D+02 KE= 2.312827044052D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RHF|3-21G|C6H10|JO1213|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-3.4609701107,1.1025082838,0.8642395734|H,-2.666826 3457,0.9300172344,1.5827451674|H,-2.9995796191,1.3826101613,-0.0775505 752|C,-4.3610823325,2.2128670441,1.3474083403|H,-5.1256739921,2.524267 3497,0.6558694839|C,-4.2794439519,2.7853226304,2.5297571747|H,-3.52999 35266,2.5020648256,3.2459870195|H,-4.9550400152,3.5633020242,2.8304724 802|C,-3.4364607003,-1.897337301,-1.0189436143|H,-4.1859110704,-1.6140 794201,-1.7351734869|H,-2.7608646072,-2.675316655,-1.3196589558|C,-3.3 548223145,-1.3248817344,0.163405229|H,-2.5902306636,-1.6362820637,0.85 49440842|C,-4.2549345315,-0.2145229827,0.6465740217|H,-5.0490783026,-0 .042031929,-0.0719315643|H,-4.7163250158,-0.4946248673,1.5883641722||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6925352|RMSD=6.099e-009|RMSF =4.313e-005|Dipole=0.,0.,0.|Quadrupole=0.0759397,-1.1887634,1.1128237, -1.7834844,1.2729765,0.4313188|PG=C01 [X(C6H10)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:45:30 2015.