Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2748. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\G uache.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29684 1.63271 0.40245 H 0.04782 2.1719 -0.45509 H -1.36314 1.55091 0.36748 C 0.11879 2.38276 1.68162 H -0.31406 3.36129 1.67788 H 1.18508 2.46456 1.71658 C 0.32614 0.22435 0.40782 H 1.2612 0.05484 0.89958 C -0.37727 1.60673 2.91584 H -1.34465 1.8127 3.32408 C -0.30994 -0.80031 -0.21027 H -1.245 -0.6308 -0.70203 H 0.12291 -1.77884 -0.20654 C 0.41141 0.66295 3.48489 H 0.06675 0.12376 4.34243 H 1.37879 0.45698 3.07664 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(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(4,9,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 179.9999 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 -0.296843 1.632707 0.402447 2 1 0 0.047822 2.171899 -0.455095 3 1 0 -1.363139 1.550909 0.367479 4 6 0 0.118786 2.382759 1.681617 5 1 0 -0.314063 3.361293 1.677880 6 1 0 1.185081 2.464557 1.716585 7 6 0 0.326136 0.224351 0.407825 8 1 0 1.261198 0.054840 0.899581 9 6 0 -0.377275 1.606726 2.915836 10 1 0 -1.344649 1.812696 3.324080 11 6 0 -0.309939 -0.800311 -0.210273 12 1 0 -1.245001 -0.630800 -0.702030 13 1 0 0.122910 -1.778845 -0.206536 14 6 0 0.411412 0.662948 3.484890 15 1 0 0.066747 0.123757 4.342432 16 1 0 1.378786 0.456977 3.076644 --------------------------------------------------------------------- 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 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 2.790944 3.067328 2.708485 3.744306 9 C 2.514809 3.444314 2.732978 1.540000 2.148263 10 H 3.109057 4.043534 2.968226 2.272510 2.483995 11 C 2.509019 3.003658 2.640315 3.727598 4.569911 12 H 2.691159 3.096368 2.432624 4.077159 4.739981 13 H 3.490808 3.959267 3.691218 4.569911 5.492083 14 C 3.308098 4.234691 3.695370 2.509019 3.327561 15 H 4.234692 5.216465 4.458878 3.490808 4.210284 16 H 3.367700 4.145552 4.006796 2.691159 3.641061 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545589 1.070000 0.000000 9 C 2.148263 2.948875 3.026256 0.000000 10 H 3.067328 3.717379 3.969722 1.070000 0.000000 11 C 4.075197 1.355200 2.105120 3.946000 4.515538 12 H 4.619116 2.105120 3.052261 4.341477 4.710644 13 H 4.778395 2.105120 2.425200 4.632654 5.245774 14 C 2.640315 3.109335 2.788503 1.355200 2.105120 15 H 3.691218 3.944431 3.644816 2.105120 2.425200 16 H 2.432624 2.878330 2.217012 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.039270 4.684846 4.435336 0.000000 15 H 4.660785 5.266558 4.931142 1.070000 0.000000 16 H 3.903382 4.727144 4.165981 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593333 1.119545 0.065345 2 1 0 -1.059012 1.937832 -0.443034 3 1 0 -0.732743 1.229380 1.120523 4 6 0 0.912958 1.106598 -0.254840 5 1 0 1.354449 2.025725 0.069493 6 1 0 1.052368 0.996762 -1.310018 7 6 0 -1.228749 -0.203311 -0.401451 8 1 0 -0.820529 -0.725894 -1.241191 9 6 0 1.583187 -0.071124 0.476846 10 1 0 1.976229 0.065422 1.462632 11 6 0 -2.304944 -0.705551 0.251333 12 1 0 -2.713165 -0.182967 1.091073 13 1 0 -2.746434 -1.624678 -0.072999 14 6 0 1.675185 -1.280461 -0.127809 15 1 0 2.140865 -2.098748 0.380569 16 1 0 1.282143 -1.417007 -1.113595 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4918152 2.4493263 1.8963643 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 220.6375376250 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= 9.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723315. 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) = -231.677983174 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -- -11.17572 -11.17414 -11.16591 -11.16542 -11.15936 Alpha occ. eigenvalues -- -11.15396 -1.09596 -1.03320 -0.97084 -0.85874 Alpha occ. eigenvalues -- -0.76222 -0.75640 -0.64719 -0.62632 -0.61406 Alpha occ. eigenvalues -- -0.58244 -0.55778 -0.52309 -0.49941 -0.48141 Alpha occ. eigenvalues -- -0.46228 -0.35665 -0.34128 Alpha virt. eigenvalues -- 0.17660 0.18958 0.27357 0.28824 0.30848 Alpha virt. eigenvalues -- 0.31509 0.35220 0.36452 0.36989 0.37072 Alpha virt. eigenvalues -- 0.38665 0.41137 0.44811 0.48207 0.52811 Alpha virt. eigenvalues -- 0.56663 0.58010 0.85249 0.92596 0.94354 Alpha virt. eigenvalues -- 0.95060 0.97823 1.00938 1.02999 1.03291 Alpha virt. eigenvalues -- 1.06108 1.08550 1.09540 1.10695 1.16657 Alpha virt. eigenvalues -- 1.19306 1.24821 1.29382 1.32601 1.34394 Alpha virt. eigenvalues -- 1.36251 1.38445 1.40746 1.42590 1.44750 Alpha virt. eigenvalues -- 1.45918 1.46356 1.59301 1.61699 1.69781 Alpha virt. eigenvalues -- 1.75278 1.78631 1.99310 2.13571 2.28192 Alpha virt. eigenvalues -- 2.54094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455743 0.384266 0.390851 0.239071 -0.042554 -0.045468 2 H 0.384266 0.496878 -0.021916 -0.042760 -0.001398 -0.001473 3 H 0.390851 -0.021916 0.487338 -0.041573 -0.001331 0.003063 4 C 0.239071 -0.042760 -0.041573 5.450634 0.390382 0.395076 5 H -0.042554 -0.001398 -0.001331 0.390382 0.492544 -0.021637 6 H -0.045468 -0.001473 0.003063 0.395076 -0.021637 0.489864 7 C 0.274975 -0.047289 -0.045984 -0.086937 0.003940 -0.002296 8 H -0.033555 0.000994 0.001739 -0.002083 0.000033 0.001771 9 C -0.100936 0.004324 -0.000727 0.281520 -0.042073 -0.046415 10 H 0.000959 -0.000031 0.000495 -0.030496 -0.001400 0.001611 11 C -0.083291 -0.000944 -0.000277 0.002662 -0.000063 0.000028 12 H -0.001542 0.000262 0.001625 0.000016 0.000000 0.000002 13 H 0.002630 -0.000058 0.000059 -0.000076 0.000001 0.000001 14 C 0.000567 -0.000059 0.000312 -0.088863 0.002649 -0.000300 15 H -0.000067 0.000001 0.000002 0.002493 -0.000055 0.000053 16 H 0.000073 -0.000001 0.000013 -0.001752 0.000032 0.001462 7 8 9 10 11 12 1 C 0.274975 -0.033555 -0.100936 0.000959 -0.083291 -0.001542 2 H -0.047289 0.000994 0.004324 -0.000031 -0.000944 0.000262 3 H -0.045984 0.001739 -0.000727 0.000495 -0.000277 0.001625 4 C -0.086937 -0.002083 0.281520 -0.030496 0.002662 0.000016 5 H 0.003940 0.000033 -0.042073 -0.001400 -0.000063 0.000000 6 H -0.002296 0.001771 -0.046415 0.001611 0.000028 0.000002 7 C 5.281788 0.397303 -0.004575 0.000005 0.543519 -0.054626 8 H 0.397303 0.447671 0.000176 0.000017 -0.037927 0.001984 9 C -0.004575 0.000176 5.304520 0.400386 -0.000415 -0.000002 10 H 0.000005 0.000017 0.400386 0.443016 -0.000001 0.000000 11 C 0.543519 -0.037927 -0.000415 -0.000001 5.210424 0.400849 12 H -0.054626 0.001984 -0.000002 0.000000 0.400849 0.466393 13 H -0.051150 -0.001253 -0.000001 0.000000 0.394570 -0.019170 14 C -0.003977 0.000117 0.526954 -0.039362 -0.000343 -0.000005 15 H 0.000098 0.000011 -0.049714 -0.001351 0.000002 0.000000 16 H -0.000710 0.002028 -0.054868 0.001954 0.000021 0.000001 13 14 15 16 1 C 0.002630 0.000567 -0.000067 0.000073 2 H -0.000058 -0.000059 0.000001 -0.000001 3 H 0.000059 0.000312 0.000002 0.000013 4 C -0.000076 -0.088863 0.002493 -0.001752 5 H 0.000001 0.002649 -0.000055 0.000032 6 H 0.000001 -0.000300 0.000053 0.001462 7 C -0.051150 -0.003977 0.000098 -0.000710 8 H -0.001253 0.000117 0.000011 0.002028 9 C -0.000001 0.526954 -0.049714 -0.054868 10 H 0.000000 -0.039362 -0.001351 0.001954 11 C 0.394570 -0.000343 0.000002 0.000021 12 H -0.019170 -0.000005 0.000000 0.000001 13 H 0.467467 0.000020 0.000000 -0.000007 14 C 0.000020 5.219577 0.394510 0.399814 15 H 0.000000 0.394510 0.461065 -0.018715 16 H -0.000007 0.399814 -0.018715 0.468083 Mulliken charges: 1 1 C -0.441721 2 H 0.229204 3 H 0.226311 4 C -0.467315 5 H 0.220931 6 H 0.224660 7 C -0.204085 8 H 0.220976 9 C -0.218154 10 H 0.224198 11 C -0.428813 12 H 0.204213 13 H 0.206968 14 C -0.411611 15 H 0.211667 16 H 0.202572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013794 4 C -0.021724 7 C 0.016891 9 C 0.006044 11 C -0.017632 14 C 0.002627 Electronic spatial extent (au): = 696.8615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1834 Y= 0.4198 Z= 0.0321 Tot= 0.4592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5600 YY= -37.5933 ZZ= -37.5532 XY= 0.1856 XZ= 0.2101 YZ= 1.4815 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6578 YY= 1.3089 ZZ= 1.3489 XY= 0.1856 XZ= 0.2101 YZ= 1.4815 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4371 YYY= -0.4266 ZZZ= 0.3684 XYY= 1.1032 XXY= -3.0343 XXZ= 8.1283 XZZ= 2.0680 YZZ= 0.3912 YYZ= -1.3357 XYZ= -1.5515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -632.4519 YYYY= -263.7064 ZZZZ= -89.5981 XXXY= 8.5577 XXXZ= -2.5197 YYYX= -2.0676 YYYZ= 1.3848 ZZZX= -0.2465 ZZZY= 3.9761 XXYY= -133.2955 XXZZ= -111.8197 YYZZ= -60.6623 XXYZ= 0.1543 YYXZ= 5.0188 ZZXY= -1.3655 N-N= 2.206375376250D+02 E-N=-9.794353285247D+02 KE= 2.311318284205D+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 0.021250451 -0.016274442 0.014069097 2 1 0.002441951 0.005995387 -0.009701874 3 1 -0.008702774 -0.001137662 -0.002885112 4 6 -0.020844215 -0.013208241 0.013553924 5 1 -0.001193304 0.011016805 -0.000040996 6 1 0.008993465 0.002483272 0.000902735 7 6 -0.042258568 -0.027628883 -0.035644724 8 1 0.001486994 0.003534597 -0.001257729 9 6 0.046571480 -0.025743335 0.010424712 10 1 -0.003379614 0.001916360 -0.002372458 11 6 0.031759738 0.036389393 0.026409346 12 1 -0.002603746 -0.004550902 -0.001240771 13 1 -0.002918047 -0.003591587 -0.003501559 14 6 -0.036360262 0.037855742 -0.015184672 15 1 0.003433304 -0.004674289 0.000949503 16 1 0.002323148 -0.002382216 0.005520578 ------------------------------------------------------------------- Cartesian Forces: Max 0.046571480 RMS 0.017731143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043554561 RMS 0.010245098 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.36468689D-02 EMin= 2.36824052D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.21874242 RMS(Int)= 0.00912395 Iteration 2 RMS(Cart)= 0.01543515 RMS(Int)= 0.00062460 Iteration 3 RMS(Cart)= 0.00009274 RMS(Int)= 0.00062091 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00062091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01158 0.00000 0.02925 0.02925 2.05126 R2 2.02201 0.00885 0.00000 0.02236 0.02236 2.04437 R3 2.91018 0.01484 0.00000 0.04805 0.04805 2.95823 R4 2.91018 -0.00973 0.00000 -0.03151 -0.03151 2.87867 R5 2.02201 0.01056 0.00000 0.02666 0.02666 2.04867 R6 2.02201 0.00918 0.00000 0.02319 0.02319 2.04520 R7 2.91018 -0.00810 0.00000 -0.02622 -0.02622 2.88395 R8 2.02201 0.00016 0.00000 0.00041 0.00041 2.02241 R9 2.56096 -0.04355 0.00000 -0.07737 -0.07737 2.48359 R10 2.02201 0.00252 0.00000 0.00636 0.00636 2.02837 R11 2.56096 -0.04292 0.00000 -0.07624 -0.07624 2.48472 R12 2.02201 0.00212 0.00000 0.00537 0.00537 2.02737 R13 2.02201 0.00209 0.00000 0.00528 0.00528 2.02729 R14 2.02201 0.00201 0.00000 0.00508 0.00508 2.02708 R15 2.02201 0.00045 0.00000 0.00114 0.00114 2.02315 A1 1.91063 0.00214 0.00000 -0.02298 -0.02406 1.88658 A2 1.91063 -0.00583 0.00000 -0.02089 -0.02043 1.89021 A3 1.91063 -0.00856 0.00000 -0.03880 -0.03905 1.87158 A4 1.91063 -0.00562 0.00000 -0.01123 -0.01226 1.89838 A5 1.91063 -0.00668 0.00000 -0.01649 -0.01803 1.89260 A6 1.91063 0.02454 0.00000 0.11039 0.10990 2.02054 A7 1.91063 -0.00678 0.00000 -0.04228 -0.04126 1.86937 A8 1.91063 -0.00135 0.00000 0.01940 0.01737 1.92800 A9 1.91063 0.01759 0.00000 0.08112 0.08011 1.99074 A10 1.91063 0.00073 0.00000 -0.02632 -0.02650 1.88414 A11 1.91063 -0.00586 0.00000 -0.03561 -0.03455 1.87608 A12 1.91063 -0.00433 0.00000 0.00368 0.00087 1.91150 A13 2.09440 -0.01040 0.00000 -0.04694 -0.04712 2.04727 A14 2.09440 0.01446 0.00000 0.05936 0.05918 2.15357 A15 2.09440 -0.00406 0.00000 -0.01241 -0.01261 2.08179 A16 2.09440 -0.01377 0.00000 -0.06128 -0.06134 2.03306 A17 2.09440 0.02045 0.00000 0.08393 0.08386 2.17825 A18 2.09440 -0.00668 0.00000 -0.02265 -0.02272 2.07167 A19 2.09440 0.00288 0.00000 0.01567 0.01566 2.11006 A20 2.09440 0.00397 0.00000 0.02164 0.02163 2.11603 A21 2.09440 -0.00685 0.00000 -0.03731 -0.03731 2.05708 A22 2.09440 0.00326 0.00000 0.01776 0.01769 2.11209 A23 2.09440 0.00433 0.00000 0.02356 0.02349 2.11789 A24 2.09440 -0.00759 0.00000 -0.04132 -0.04138 2.05301 D1 1.04720 -0.00413 0.00000 -0.07200 -0.07179 0.97541 D2 -1.04720 -0.00005 0.00000 -0.02575 -0.02518 -1.07237 D3 -3.14159 -0.00469 0.00000 -0.09182 -0.09264 3.04895 D4 -1.04720 0.00026 0.00000 -0.02418 -0.02378 -1.07098 D5 3.14159 0.00434 0.00000 0.02206 0.02283 -3.11876 D6 1.04720 -0.00030 0.00000 -0.04400 -0.04464 1.00256 D7 3.14159 -0.00315 0.00000 -0.06471 -0.06466 3.07694 D8 1.04720 0.00093 0.00000 -0.01847 -0.01804 1.02915 D9 -1.04720 -0.00371 0.00000 -0.08453 -0.08551 -1.13271 D10 1.57080 0.00150 0.00000 -0.02879 -0.02931 1.54149 D11 -1.57080 0.00280 0.00000 0.00742 0.00664 -1.56416 D12 -2.61799 -0.00521 0.00000 -0.09080 -0.09043 -2.70842 D13 0.52360 -0.00392 0.00000 -0.05458 -0.05448 0.46911 D14 -0.52360 -0.00115 0.00000 -0.04705 -0.04649 -0.57009 D15 2.61799 0.00014 0.00000 -0.01083 -0.01055 2.60745 D16 -1.57080 0.00476 0.00000 0.12324 0.12380 -1.44699 D17 1.57080 0.00555 0.00000 0.14526 0.14563 1.71643 D18 0.52360 0.00364 0.00000 0.09934 0.09913 0.62273 D19 -2.61799 0.00443 0.00000 0.12135 0.12096 -2.49703 D20 2.61799 -0.00170 0.00000 0.04755 0.04747 2.66547 D21 -0.52360 -0.00091 0.00000 0.06956 0.06930 -0.45429 D22 0.00000 -0.00167 0.00000 -0.03841 -0.03860 -0.03860 D23 -3.14159 -0.00135 0.00000 -0.03198 -0.03218 3.10941 D24 -3.14159 -0.00038 0.00000 -0.00219 -0.00199 3.13961 D25 0.00000 -0.00005 0.00000 0.00424 0.00444 0.00444 D26 3.14159 0.00075 0.00000 0.01166 0.01153 -3.13007 D27 0.00000 0.00186 0.00000 0.03366 0.03352 0.03352 D28 0.00000 0.00154 0.00000 0.03367 0.03380 0.03380 D29 3.14159 0.00265 0.00000 0.05567 0.05580 -3.08580 Item Value Threshold Converged? Maximum Force 0.043555 0.000450 NO RMS Force 0.010245 0.000300 NO Maximum Displacement 0.799582 0.001800 NO RMS Displacement 0.211891 0.001200 NO Predicted change in Energy=-1.405374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294346 1.547338 0.412674 2 1 0 0.004819 2.150320 -0.438903 3 1 0 -1.373110 1.466308 0.404574 4 6 0 0.145222 2.289378 1.719086 5 1 0 -0.297464 3.278509 1.688343 6 1 0 1.220899 2.405954 1.744390 7 6 0 0.294763 0.157150 0.210547 8 1 0 1.281907 -0.016923 0.585524 9 6 0 -0.325152 1.616093 3.005354 10 1 0 -1.327036 1.835605 3.321832 11 6 0 -0.329766 -0.807299 -0.427477 12 1 0 -1.320477 -0.661734 -0.812561 13 1 0 0.129849 -1.765319 -0.575269 14 6 0 0.411362 0.819420 3.748122 15 1 0 0.014561 0.369468 4.637362 16 1 0 1.431936 0.612195 3.499765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085481 0.000000 3 H 1.081833 1.754426 0.000000 4 C 1.565426 2.167018 2.170419 0.000000 5 H 2.150417 2.426800 2.467620 1.084110 0.000000 6 H 2.192409 2.512164 3.067071 1.082271 1.752119 7 C 1.523328 2.116265 2.129164 2.616190 3.503926 8 H 2.227412 2.716127 3.046610 2.809990 3.817132 9 C 2.593775 3.501026 2.807972 1.526123 2.121064 10 H 3.100444 4.002001 2.940901 2.223117 2.410452 11 C 2.500285 2.976506 2.636316 3.797731 4.601257 12 H 2.726563 3.131082 2.452091 4.155307 4.777718 13 H 3.482767 3.920007 3.696267 4.658849 5.544974 14 C 3.486130 4.412227 3.844752 2.519642 3.285155 15 H 4.396680 5.379591 4.587503 3.495635 4.154106 16 H 3.658507 4.462689 4.263566 2.763945 3.658047 6 7 8 9 10 6 H 0.000000 7 C 2.875330 0.000000 8 H 2.686452 1.070216 0.000000 9 C 2.145736 3.213060 3.332410 0.000000 10 H 3.050508 3.889414 4.210205 1.073367 0.000000 11 C 4.176909 1.314258 2.061154 4.202045 4.694338 12 H 4.733635 2.079981 3.023710 4.555836 4.830109 13 H 4.895991 2.083408 2.394068 4.945890 5.502414 14 C 2.680929 3.600921 3.385165 1.314856 2.058248 15 H 3.737890 4.440753 4.262964 2.081569 2.383288 16 H 2.518621 3.509869 2.985146 2.083174 3.023297 11 12 13 14 15 11 C 0.000000 12 H 1.072840 0.000000 13 H 1.072796 1.837839 0.000000 14 C 4.542149 5.098324 5.044981 0.000000 15 H 5.211136 5.705030 5.634015 1.072687 0.000000 16 H 4.532305 5.272080 4.894272 1.070605 1.833575 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 -0.680958 1.009694 0.072919 2 1 0 -1.164641 1.859390 -0.398606 3 1 0 -0.803661 1.104779 1.143557 4 6 0 0.846458 1.063280 -0.265734 5 1 0 1.211988 2.029952 0.061725 6 1 0 0.999720 0.993350 -1.334813 7 6 0 -1.417797 -0.241648 -0.387231 8 1 0 -1.081917 -0.704288 -1.291947 9 6 0 1.677993 -0.004498 0.439569 10 1 0 1.982425 0.212944 1.445628 11 6 0 -2.453763 -0.744926 0.245825 12 1 0 -2.811282 -0.303079 1.155735 13 1 0 -2.965182 -1.611892 -0.125270 14 6 0 2.057652 -1.140190 -0.103485 15 1 0 2.633860 -1.853570 0.453049 16 1 0 1.821171 -1.377858 -1.120238 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0867074 2.0403162 1.6889884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8132579647 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= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guache.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 0.002542 -0.001256 -0.028099 Ang= 3.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722803. 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) = -231.687480627 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0019 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 0.003737344 -0.003860500 0.005094616 2 1 -0.000847544 0.003462374 0.000837742 3 1 -0.001888569 0.001772744 -0.001314965 4 6 -0.005978819 -0.005676295 0.003178776 5 1 0.002507574 0.002140905 -0.001573509 6 1 0.001558437 -0.001061780 -0.002037664 7 6 -0.003292960 0.006131927 0.004382234 8 1 0.004217532 0.001644317 0.002044403 9 6 0.002608407 0.000863383 -0.007546898 10 1 -0.003550505 -0.000858091 -0.003377610 11 6 0.000803554 0.000173069 0.001977178 12 1 -0.001437534 -0.002935963 -0.001265471 13 1 -0.001713604 -0.000657750 -0.001651789 14 6 -0.001315993 0.003029876 0.000014047 15 1 0.002108647 -0.000977554 0.000839213 16 1 0.002484033 -0.003190662 0.000399697 ------------------------------------------------------------------- Cartesian Forces: Max 0.007546898 RMS 0.002936386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011487472 RMS 0.003256624 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.50D-03 DEPred=-1.41D-02 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 5.0454D-01 1.2920D+00 Trust test= 6.76D-01 RLast= 4.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01238 0.01254 Eigenvalues --- 0.02677 0.02681 0.02682 0.02724 0.03672 Eigenvalues --- 0.03984 0.05284 0.05377 0.09440 0.09750 Eigenvalues --- 0.12918 0.13076 0.14889 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.20862 0.22002 Eigenvalues --- 0.22043 0.25371 0.27795 0.28519 0.31713 Eigenvalues --- 0.36418 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37706 Eigenvalues --- 0.53902 0.54856 RFO step: Lambda=-3.21981785D-03 EMin= 2.36255984D-03 Quartic linear search produced a step of -0.11457. Iteration 1 RMS(Cart)= 0.09189372 RMS(Int)= 0.00277486 Iteration 2 RMS(Cart)= 0.00369622 RMS(Int)= 0.00016022 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00016010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05126 0.00103 -0.00335 0.00766 0.00430 2.05557 R2 2.04437 0.00176 -0.00256 0.00811 0.00555 2.04992 R3 2.95823 -0.01103 -0.00550 -0.02482 -0.03032 2.92791 R4 2.87867 -0.00525 0.00361 -0.02153 -0.01792 2.86075 R5 2.04867 0.00097 -0.00305 0.00705 0.00400 2.05267 R6 2.04520 0.00139 -0.00266 0.00739 0.00473 2.04993 R7 2.88395 -0.00837 0.00300 -0.03003 -0.02702 2.85693 R8 2.02241 0.00434 -0.00005 0.01016 0.01012 2.03253 R9 2.48359 0.00408 0.00886 -0.00741 0.00145 2.48504 R10 2.02837 0.00214 -0.00073 0.00613 0.00540 2.03377 R11 2.48472 0.00323 0.00873 -0.00858 0.00016 2.48488 R12 2.02737 0.00138 -0.00061 0.00418 0.00357 2.03094 R13 2.02729 0.00008 -0.00061 0.00114 0.00053 2.02782 R14 2.02708 0.00033 -0.00058 0.00167 0.00109 2.02817 R15 2.02315 0.00289 -0.00013 0.00693 0.00680 2.02995 A1 1.88658 -0.00211 0.00276 -0.00933 -0.00676 1.87982 A2 1.89021 0.00091 0.00234 -0.00979 -0.00726 1.88295 A3 1.87158 0.00585 0.00447 0.02467 0.02888 1.90046 A4 1.89838 0.00300 0.00140 0.00446 0.00616 1.90453 A5 1.89260 0.00421 0.00207 0.01665 0.01874 1.91134 A6 2.02054 -0.01149 -0.01259 -0.02615 -0.03859 1.98194 A7 1.86937 0.00190 0.00473 0.00496 0.00992 1.87929 A8 1.92800 0.00093 -0.00199 -0.01124 -0.01323 1.91477 A9 1.99074 -0.00901 -0.00918 -0.02258 -0.03175 1.95899 A10 1.88414 -0.00157 0.00304 -0.00593 -0.00302 1.88112 A11 1.87608 0.00457 0.00396 0.03045 0.03437 1.91045 A12 1.91150 0.00351 -0.00010 0.00617 0.00576 1.91726 A13 2.04727 -0.00387 0.00540 -0.02690 -0.02150 2.02578 A14 2.15357 0.00286 -0.00678 0.02176 0.01498 2.16855 A15 2.08179 0.00101 0.00144 0.00533 0.00678 2.08857 A16 2.03306 -0.00219 0.00703 -0.02297 -0.01628 2.01677 A17 2.17825 -0.00094 -0.00961 0.01140 0.00144 2.17969 A18 2.07167 0.00315 0.00260 0.01245 0.01470 2.08637 A19 2.11006 0.00269 -0.00179 0.01715 0.01536 2.12541 A20 2.11603 0.00109 -0.00248 0.00964 0.00716 2.12318 A21 2.05708 -0.00378 0.00427 -0.02677 -0.02250 2.03459 A22 2.11209 0.00167 -0.00203 0.01219 0.01003 2.12212 A23 2.11789 0.00160 -0.00269 0.01281 0.00999 2.12788 A24 2.05301 -0.00325 0.00474 -0.02447 -0.01986 2.03315 D1 0.97541 -0.00094 0.00822 -0.01585 -0.00777 0.96764 D2 -1.07237 -0.00068 0.00288 -0.00557 -0.00270 -1.07507 D3 3.04895 0.00068 0.01061 0.01201 0.02246 3.07140 D4 -1.07098 -0.00057 0.00272 -0.00179 0.00092 -1.07006 D5 -3.11876 -0.00031 -0.00262 0.00850 0.00600 -3.11276 D6 1.00256 0.00105 0.00511 0.02608 0.03115 1.03371 D7 3.07694 -0.00035 0.00741 -0.00871 -0.00125 3.07569 D8 1.02915 -0.00008 0.00207 0.00158 0.00383 1.03298 D9 -1.13271 0.00128 0.00980 0.01916 0.02898 -1.10373 D10 1.54149 -0.00208 0.00336 -0.09904 -0.09598 1.44552 D11 -1.56416 -0.00229 -0.00076 -0.10533 -0.10629 -1.67045 D12 -2.70842 0.00068 0.01036 -0.08843 -0.07791 -2.78633 D13 0.46911 0.00047 0.00624 -0.09472 -0.08822 0.38089 D14 -0.57009 -0.00015 0.00533 -0.08789 -0.08257 -0.65266 D15 2.60745 -0.00036 0.00121 -0.09417 -0.09288 2.51457 D16 -1.44699 0.00044 -0.01418 0.14284 0.12852 -1.31848 D17 1.71643 -0.00048 -0.01669 0.09461 0.07815 1.79458 D18 0.62273 0.00051 -0.01136 0.15615 0.14444 0.76717 D19 -2.49703 -0.00041 -0.01386 0.10792 0.09407 -2.40296 D20 2.66547 0.00308 -0.00544 0.16942 0.16394 2.82941 D21 -0.45429 0.00216 -0.00794 0.12120 0.11357 -0.34072 D22 -0.03860 -0.00028 0.00442 -0.00993 -0.00543 -0.04404 D23 3.10941 -0.00043 0.00369 -0.01319 -0.00944 3.09998 D24 3.13961 -0.00040 0.00023 -0.01571 -0.01555 3.12405 D25 0.00444 -0.00055 -0.00051 -0.01898 -0.01956 -0.01512 D26 -3.13007 0.00018 -0.00132 0.01995 0.01888 -3.11119 D27 0.03352 -0.00093 -0.00384 -0.00922 -0.01281 0.02072 D28 0.03380 -0.00070 -0.00387 -0.02886 -0.03299 0.00081 D29 -3.08580 -0.00181 -0.00639 -0.05803 -0.06468 3.13271 Item Value Threshold Converged? Maximum Force 0.011487 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 0.295609 0.001800 NO RMS Displacement 0.092417 0.001200 NO Predicted change in Energy=-2.346715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285639 1.595069 0.398979 2 1 0 0.038272 2.213157 -0.435448 3 1 0 -1.368790 1.543293 0.370235 4 6 0 0.154407 2.295618 1.709007 5 1 0 -0.255348 3.301544 1.698781 6 1 0 1.235711 2.378638 1.734056 7 6 0 0.291578 0.205513 0.232601 8 1 0 1.302184 0.069427 0.574659 9 6 0 -0.333087 1.565661 2.939909 10 1 0 -1.377754 1.687088 3.168343 11 6 0 -0.350701 -0.801743 -0.317131 12 1 0 -1.366250 -0.708063 -0.656131 13 1 0 0.112568 -1.760761 -0.448135 14 6 0 0.411573 0.794171 3.701059 15 1 0 0.003161 0.278333 4.549000 16 1 0 1.456082 0.639515 3.503581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087759 0.000000 3 H 1.084769 1.754327 0.000000 4 C 1.549381 2.149180 2.162968 0.000000 5 H 2.145334 2.413655 2.469055 1.086227 0.000000 6 H 2.170465 2.483545 3.056344 1.084776 1.753926 7 C 1.513845 2.130982 2.136684 2.562641 3.469036 8 H 2.208988 2.685771 3.057478 2.749557 3.759805 9 C 2.541543 3.456905 2.770633 1.511823 2.135353 10 H 2.978349 3.907581 2.801815 2.201701 2.454766 11 C 2.502350 3.042190 2.647295 3.735507 4.572740 12 H 2.754160 3.248831 2.474275 4.114410 4.780863 13 H 3.483930 3.974632 3.712266 4.594477 5.511037 14 C 3.468613 4.389028 3.850360 2.507739 3.277319 15 H 4.363470 5.346915 4.576511 3.486815 4.162977 16 H 3.685814 4.472413 4.314461 2.767225 3.643170 6 7 8 9 10 6 H 0.000000 7 C 2.805036 0.000000 8 H 2.584778 1.075569 0.000000 9 C 2.139192 3.093497 3.241487 0.000000 10 H 3.060330 3.687860 4.065230 1.076222 0.000000 11 C 4.103523 1.315026 2.070327 4.026564 4.404276 12 H 4.691580 2.091138 3.039716 4.378213 4.512592 13 H 4.812279 2.088464 2.410577 4.768913 5.214176 14 C 2.656848 3.520102 3.330589 1.314940 2.069488 15 H 3.722146 4.326636 4.186465 2.087930 2.407847 16 H 2.490849 3.499105 2.987853 2.092032 3.039805 11 12 13 14 15 11 C 0.000000 12 H 1.074727 0.000000 13 H 1.073077 1.827112 0.000000 14 C 4.390200 4.939885 4.881894 0.000000 15 H 4.997100 5.471896 5.398261 1.073263 0.000000 16 H 4.465370 5.204299 4.814811 1.074204 1.826015 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 -0.676261 1.049563 0.082154 2 1 0 -1.133505 1.915670 -0.391139 3 1 0 -0.815943 1.146917 1.153477 4 6 0 0.839691 1.078045 -0.236689 5 1 0 1.228018 2.037525 0.092689 6 1 0 0.989319 1.010580 -1.308976 7 6 0 -1.374018 -0.201637 -0.407091 8 1 0 -1.039499 -0.590381 -1.352513 9 6 0 1.591486 -0.034786 0.457587 10 1 0 1.760684 0.106100 1.511047 11 6 0 -2.355305 -0.799781 0.232120 12 1 0 -2.705711 -0.449878 1.185965 13 1 0 -2.845926 -1.664443 -0.171794 14 6 0 2.007310 -1.138417 -0.123925 15 1 0 2.513487 -1.907868 0.427095 16 1 0 1.851654 -1.322146 -1.170790 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8503875 2.1743631 1.7676009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6685706238 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guache.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014447 0.003699 -0.001275 Ang= -1.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722947. 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) = -231.690023071 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.000275299 -0.000803528 0.000249397 2 1 -0.000490476 -0.000276738 -0.000029521 3 1 0.000020056 0.000391379 -0.001289999 4 6 -0.000081431 -0.000775841 0.002124571 5 1 0.001556717 0.000169062 0.001026244 6 1 0.000142641 -0.000291945 -0.000810348 7 6 -0.000802896 0.002472583 0.000801080 8 1 0.000818757 0.000726855 -0.000750907 9 6 -0.001186974 0.000528759 -0.002805613 10 1 -0.000417003 -0.000408521 -0.000416713 11 6 0.000006350 -0.000912159 0.000534587 12 1 0.000134140 -0.000418326 -0.000365759 13 1 -0.000547306 -0.000456785 0.000117254 14 6 0.000134297 -0.000143331 0.000835174 15 1 0.000554640 -0.000169634 0.000203843 16 1 0.000433787 0.000368171 0.000576709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002805613 RMS 0.000857358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003005823 RMS 0.000792810 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= -2.54D-03 DEPred=-2.35D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.4853D-01 1.2040D+00 Trust test= 1.08D+00 RLast= 4.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00258 0.01261 0.01312 Eigenvalues --- 0.02680 0.02681 0.02700 0.02844 0.03872 Eigenvalues --- 0.04170 0.05341 0.05445 0.09150 0.09727 Eigenvalues --- 0.12688 0.12957 0.14527 0.15997 0.15998 Eigenvalues --- 0.16000 0.16002 0.16048 0.20200 0.21986 Eigenvalues --- 0.22001 0.23726 0.27393 0.28519 0.31955 Eigenvalues --- 0.36584 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37511 Eigenvalues --- 0.53106 0.53960 RFO step: Lambda=-1.58630486D-03 EMin= 2.20414189D-03 Quartic linear search produced a step of 0.39535. Iteration 1 RMS(Cart)= 0.12054863 RMS(Int)= 0.01144520 Iteration 2 RMS(Cart)= 0.01736596 RMS(Int)= 0.00017129 Iteration 3 RMS(Cart)= 0.00025040 RMS(Int)= 0.00010104 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 -0.00028 0.00170 -0.00460 -0.00289 2.05267 R2 2.04992 0.00000 0.00219 -0.00339 -0.00120 2.04872 R3 2.92791 0.00062 -0.01199 0.00680 -0.00519 2.92272 R4 2.86075 -0.00148 -0.00708 0.00084 -0.00624 2.85451 R5 2.05267 -0.00044 0.00158 -0.00485 -0.00326 2.04941 R6 2.04993 0.00010 0.00187 -0.00288 -0.00101 2.04892 R7 2.85693 -0.00124 -0.01068 0.00393 -0.00675 2.85018 R8 2.03253 0.00044 0.00400 -0.00123 0.00277 2.03530 R9 2.48504 0.00145 0.00057 0.00956 0.01014 2.49517 R10 2.03377 0.00027 0.00213 -0.00105 0.00108 2.03485 R11 2.48488 0.00154 0.00006 0.01003 0.01009 2.49497 R12 2.03094 -0.00005 0.00141 -0.00157 -0.00016 2.03078 R13 2.02782 0.00016 0.00021 -0.00005 0.00016 2.02799 R14 2.02817 0.00003 0.00043 -0.00061 -0.00018 2.02799 R15 2.02995 0.00026 0.00269 -0.00101 0.00168 2.03163 A1 1.87982 -0.00093 -0.00267 -0.00369 -0.00658 1.87324 A2 1.88295 0.00141 -0.00287 0.01459 0.01181 1.89476 A3 1.90046 0.00053 0.01142 -0.00425 0.00709 1.90755 A4 1.90453 0.00103 0.00243 0.00722 0.00972 1.91426 A5 1.91134 0.00104 0.00741 0.00251 0.00989 1.92123 A6 1.98194 -0.00301 -0.01526 -0.01582 -0.03098 1.95096 A7 1.87929 0.00116 0.00392 0.01127 0.01538 1.89467 A8 1.91477 0.00009 -0.00523 0.00110 -0.00424 1.91053 A9 1.95899 -0.00162 -0.01255 -0.00706 -0.01966 1.93933 A10 1.88112 -0.00060 -0.00119 -0.00270 -0.00397 1.87715 A11 1.91045 0.00001 0.01359 -0.00802 0.00567 1.91613 A12 1.91726 0.00098 0.00228 0.00556 0.00747 1.92473 A13 2.02578 -0.00130 -0.00850 0.00132 -0.00721 2.01857 A14 2.16855 0.00156 0.00592 -0.00005 0.00584 2.17439 A15 2.08857 -0.00026 0.00268 -0.00108 0.00157 2.09015 A16 2.01677 -0.00002 -0.00644 0.00956 0.00292 2.01969 A17 2.17969 -0.00026 0.00057 -0.00893 -0.00857 2.17113 A18 2.08637 0.00029 0.00581 0.00037 0.00597 2.09234 A19 2.12541 0.00030 0.00607 -0.00312 0.00295 2.12836 A20 2.12318 0.00043 0.00283 -0.00045 0.00238 2.12556 A21 2.03459 -0.00073 -0.00889 0.00355 -0.00535 2.02924 A22 2.12212 0.00064 0.00397 0.00093 0.00474 2.12686 A23 2.12788 -0.00005 0.00395 -0.00506 -0.00127 2.12661 A24 2.03315 -0.00059 -0.00785 0.00444 -0.00356 2.02959 D1 0.96764 0.00013 -0.00307 -0.01631 -0.01937 0.94827 D2 -1.07507 0.00013 -0.00107 -0.02005 -0.02102 -1.09609 D3 3.07140 -0.00008 0.00888 -0.02311 -0.01435 3.05705 D4 -1.07006 -0.00010 0.00036 -0.02384 -0.02347 -1.09353 D5 -3.11276 -0.00009 0.00237 -0.02758 -0.02512 -3.13788 D6 1.03371 -0.00031 0.01232 -0.03064 -0.01846 1.01525 D7 3.07569 -0.00013 -0.00049 -0.02152 -0.02198 3.05371 D8 1.03298 -0.00012 0.00151 -0.02526 -0.02363 1.00936 D9 -1.10373 -0.00034 0.01146 -0.02832 -0.01696 -1.12069 D10 1.44552 -0.00038 -0.03794 -0.11382 -0.15192 1.29359 D11 -1.67045 -0.00046 -0.04202 -0.12221 -0.16433 -1.83478 D12 -2.78633 -0.00060 -0.03080 -0.11929 -0.15001 -2.93634 D13 0.38089 -0.00068 -0.03488 -0.12767 -0.16242 0.21847 D14 -0.65266 -0.00058 -0.03264 -0.11908 -0.15173 -0.80438 D15 2.51457 -0.00066 -0.03672 -0.12746 -0.16414 2.35043 D16 -1.31848 0.00045 0.05081 0.15666 0.20743 -1.11105 D17 1.79458 0.00075 0.03090 0.19781 0.22879 2.02336 D18 0.76717 0.00088 0.05711 0.16092 0.21788 0.98505 D19 -2.40296 0.00118 0.03719 0.20208 0.23924 -2.16372 D20 2.82941 0.00074 0.06481 0.15614 0.22096 3.05037 D21 -0.34072 0.00105 0.04490 0.19729 0.24232 -0.09841 D22 -0.04404 0.00026 -0.00215 0.01982 0.01771 -0.02633 D23 3.09998 0.00039 -0.00373 0.02650 0.02280 3.12277 D24 3.12405 0.00019 -0.00615 0.01112 0.00494 3.12899 D25 -0.01512 0.00032 -0.00773 0.01779 0.01003 -0.00509 D26 -3.11119 -0.00025 0.00746 -0.02608 -0.01853 -3.12971 D27 0.02072 0.00047 -0.00506 0.01353 0.00855 0.02926 D28 0.00081 0.00006 -0.01304 0.01673 0.00361 0.00442 D29 3.13271 0.00078 -0.02557 0.05633 0.03068 -3.11979 Item Value Threshold Converged? Maximum Force 0.003006 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.442496 0.001800 NO RMS Displacement 0.129048 0.001200 NO Predicted change in Energy=-1.376420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270065 1.635103 0.364738 2 1 0 0.063071 2.278675 -0.444413 3 1 0 -1.352987 1.601745 0.325839 4 6 0 0.184021 2.256044 1.706498 5 1 0 -0.177982 3.277226 1.754254 6 1 0 1.267170 2.291175 1.740155 7 6 0 0.298856 0.249811 0.167179 8 1 0 1.348399 0.141538 0.383375 9 6 0 -0.350134 1.469715 2.877474 10 1 0 -1.421986 1.452929 2.979158 11 6 0 -0.394173 -0.791849 -0.254822 12 1 0 -1.445029 -0.726332 -0.469906 13 1 0 0.060358 -1.753749 -0.395640 14 6 0 0.403202 0.819714 3.745299 15 1 0 -0.021311 0.263300 4.558858 16 1 0 1.476555 0.831416 3.685318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086227 0.000000 3 H 1.084134 1.748354 0.000000 4 C 1.546635 2.154427 2.167191 0.000000 5 H 2.153091 2.426797 2.495645 1.084500 0.000000 6 H 2.164554 2.494463 3.056277 1.084241 1.749560 7 C 1.510541 2.132118 2.140440 2.531336 3.451293 8 H 2.202387 2.627671 3.071319 2.752737 3.747224 9 C 2.519445 3.443847 2.744811 1.508250 2.135030 10 H 2.862744 3.822052 2.658385 2.200889 2.525073 11 C 2.507858 3.110166 2.643063 3.670250 4.543181 12 H 2.766505 3.362303 2.462036 4.035480 4.751923 13 H 3.488792 4.032719 3.711794 4.529096 5.476272 14 C 3.542081 4.449488 3.922815 2.503556 3.215805 15 H 4.419770 5.394587 4.635002 3.485563 4.119963 16 H 3.837036 4.598605 4.459351 2.759699 3.528241 6 7 8 9 10 6 H 0.000000 7 C 2.753009 0.000000 8 H 2.543303 1.077035 0.000000 9 C 2.141019 3.042212 3.296907 0.000000 10 H 3.077230 3.509419 4.016574 1.076795 0.000000 11 C 4.030513 1.320389 2.077273 3.863663 4.068668 12 H 4.620145 2.097586 3.047052 4.150466 4.079921 13 H 4.730690 2.094731 2.420336 4.612212 4.885631 14 C 2.632915 3.624724 3.557507 1.320279 2.078279 15 H 3.703721 4.403355 4.396088 2.095379 2.423336 16 H 2.440983 3.755335 3.375675 2.096862 3.047373 11 12 13 14 15 11 C 0.000000 12 H 1.074640 0.000000 13 H 1.073164 1.824086 0.000000 14 C 4.385649 4.855324 4.887497 0.000000 15 H 4.942053 5.319287 5.349973 1.073166 0.000000 16 H 4.653957 5.313014 5.034174 1.075092 1.824673 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 -0.717191 1.069386 0.115352 2 1 0 -1.163557 1.959899 -0.317812 3 1 0 -0.871227 1.119719 1.187306 4 6 0 0.798159 1.077907 -0.194042 5 1 0 1.216236 2.016040 0.154180 6 1 0 0.948155 1.031266 -1.266844 7 6 0 -1.397705 -0.155234 -0.449398 8 1 0 -1.142260 -0.403649 -1.465785 9 6 0 1.497261 -0.074850 0.482142 10 1 0 1.478992 -0.065823 1.558745 11 6 0 -2.267373 -0.899782 0.208442 12 1 0 -2.539088 -0.690886 1.226963 13 1 0 -2.737433 -1.752267 -0.243214 14 6 0 2.100055 -1.060201 -0.157279 15 1 0 2.576531 -1.867122 0.365727 16 1 0 2.154412 -1.090531 -1.230568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7675305 2.1983086 1.7905720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9446720142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guache.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999524 -0.026859 0.004278 -0.014543 Ang= -3.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722984. 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) = -231.691205686 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0019 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 0.001318509 -0.000739064 -0.000935640 2 1 0.000666614 0.000311715 -0.000596586 3 1 -0.000394477 -0.000311136 -0.000245309 4 6 -0.001816531 -0.000651821 0.000650601 5 1 -0.000391313 0.001280402 0.000603280 6 1 0.000348728 -0.000302511 0.000427918 7 6 -0.004870379 -0.004687805 -0.003360667 8 1 -0.000384042 0.000284817 -0.000640349 9 6 0.005705649 -0.001838705 0.005118983 10 1 0.000262925 -0.000836290 -0.000779157 11 6 0.003620310 0.004089346 0.002619349 12 1 0.000149483 0.000317525 -0.000070755 13 1 0.000128336 -0.000072811 0.000048171 14 6 -0.003715213 0.004042663 -0.002086972 15 1 -0.000108839 -0.000187103 -0.000051781 16 1 -0.000519761 -0.000699223 -0.000701085 ------------------------------------------------------------------- Cartesian Forces: Max 0.005705649 RMS 0.002065887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006295088 RMS 0.001327302 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.38D-03 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 1.4270D+00 2.0469D+00 Trust test= 8.59D-01 RLast= 6.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00237 0.00304 0.01265 0.01338 Eigenvalues --- 0.02681 0.02687 0.02694 0.03097 0.04030 Eigenvalues --- 0.04294 0.05352 0.05448 0.08978 0.09468 Eigenvalues --- 0.12559 0.12789 0.14311 0.15995 0.16000 Eigenvalues --- 0.16000 0.16006 0.16073 0.19800 0.21908 Eigenvalues --- 0.22026 0.24995 0.27334 0.28521 0.32495 Eigenvalues --- 0.36716 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37309 0.37765 Eigenvalues --- 0.53928 0.61366 RFO step: Lambda=-7.01999819D-04 EMin= 1.82235361D-03 Quartic linear search produced a step of 0.16811. Iteration 1 RMS(Cart)= 0.07987639 RMS(Int)= 0.00290227 Iteration 2 RMS(Cart)= 0.00401319 RMS(Int)= 0.00004653 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00004627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05267 0.00083 -0.00049 0.00257 0.00208 2.05475 R2 2.04872 0.00041 -0.00020 0.00162 0.00142 2.05013 R3 2.92272 0.00302 -0.00087 0.00819 0.00732 2.93003 R4 2.85451 -0.00026 -0.00105 -0.00332 -0.00437 2.85014 R5 2.04941 0.00136 -0.00055 0.00405 0.00350 2.05291 R6 2.04892 0.00035 -0.00017 0.00139 0.00122 2.05014 R7 2.85018 0.00034 -0.00113 -0.00191 -0.00304 2.84714 R8 2.03530 -0.00053 0.00047 -0.00033 0.00013 2.03543 R9 2.49517 -0.00630 0.00170 -0.01177 -0.01007 2.48510 R10 2.03485 -0.00032 0.00018 -0.00033 -0.00014 2.03470 R11 2.49497 -0.00590 0.00170 -0.01109 -0.00939 2.48557 R12 2.03078 -0.00011 -0.00003 -0.00001 -0.00004 2.03073 R13 2.02799 0.00011 0.00003 0.00041 0.00043 2.02842 R14 2.02799 0.00010 -0.00003 0.00038 0.00035 2.02834 R15 2.03163 -0.00049 0.00028 -0.00062 -0.00034 2.03129 A1 1.87324 0.00041 -0.00111 0.00028 -0.00085 1.87239 A2 1.89476 -0.00041 0.00199 0.00131 0.00329 1.89806 A3 1.90755 -0.00087 0.00119 -0.00038 0.00082 1.90836 A4 1.91426 -0.00062 0.00163 -0.00172 -0.00009 1.91417 A5 1.92123 -0.00091 0.00166 -0.00402 -0.00235 1.91887 A6 1.95096 0.00233 -0.00521 0.00445 -0.00075 1.95021 A7 1.89467 -0.00065 0.00259 0.00215 0.00473 1.89940 A8 1.91053 -0.00039 -0.00071 -0.00121 -0.00191 1.90863 A9 1.93933 0.00294 -0.00330 0.01007 0.00675 1.94608 A10 1.87715 0.00040 -0.00067 -0.00115 -0.00183 1.87532 A11 1.91613 -0.00111 0.00095 -0.00254 -0.00161 1.91452 A12 1.92473 -0.00127 0.00126 -0.00754 -0.00630 1.91843 A13 2.01857 -0.00074 -0.00121 -0.00642 -0.00766 2.01091 A14 2.17439 0.00128 0.00098 0.00820 0.00916 2.18355 A15 2.09015 -0.00054 0.00026 -0.00166 -0.00142 2.08872 A16 2.01969 -0.00112 0.00049 -0.00681 -0.00638 2.01332 A17 2.17113 0.00197 -0.00144 0.00873 0.00724 2.17836 A18 2.09234 -0.00085 0.00100 -0.00204 -0.00109 2.09125 A19 2.12836 -0.00033 0.00050 -0.00057 -0.00007 2.12829 A20 2.12556 0.00006 0.00040 0.00122 0.00161 2.12718 A21 2.02924 0.00026 -0.00090 -0.00062 -0.00152 2.02772 A22 2.12686 0.00004 0.00080 0.00175 0.00234 2.12920 A23 2.12661 -0.00020 -0.00021 -0.00054 -0.00096 2.12565 A24 2.02959 0.00017 -0.00060 -0.00062 -0.00142 2.02817 D1 0.94827 -0.00010 -0.00326 0.03255 0.02929 0.97755 D2 -1.09609 0.00000 -0.00353 0.03338 0.02986 -1.06623 D3 3.05705 -0.00008 -0.00241 0.03705 0.03465 3.09170 D4 -1.09353 -0.00001 -0.00395 0.03243 0.02847 -1.06506 D5 -3.13788 0.00010 -0.00422 0.03326 0.02904 -3.10884 D6 1.01525 0.00002 -0.00310 0.03694 0.03383 1.04908 D7 3.05371 0.00000 -0.00369 0.03573 0.03203 3.08574 D8 1.00936 0.00011 -0.00397 0.03656 0.03260 1.04195 D9 -1.12069 0.00003 -0.00285 0.04024 0.03738 -1.08331 D10 1.29359 0.00001 -0.02554 -0.10160 -0.12715 1.16644 D11 -1.83478 -0.00002 -0.02763 -0.11156 -0.13917 -1.97395 D12 -2.93634 -0.00054 -0.02522 -0.10385 -0.12908 -3.06541 D13 0.21847 -0.00057 -0.02730 -0.11380 -0.14110 0.07738 D14 -0.80438 -0.00038 -0.02551 -0.10583 -0.13134 -0.93573 D15 2.35043 -0.00041 -0.02759 -0.11578 -0.14336 2.20706 D16 -1.11105 0.00048 0.03487 0.07276 0.10761 -1.00343 D17 2.02336 0.00031 0.03846 0.05184 0.09030 2.11366 D18 0.98505 0.00081 0.03663 0.08022 0.11682 1.10188 D19 -2.16372 0.00065 0.04022 0.05929 0.09951 -2.06421 D20 3.05037 -0.00014 0.03714 0.07266 0.10981 -3.12301 D21 -0.09841 -0.00031 0.04074 0.05174 0.09250 -0.00591 D22 -0.02633 0.00016 0.00298 0.01263 0.01562 -0.01071 D23 3.12277 0.00005 0.00383 0.00752 0.01136 3.13414 D24 3.12899 0.00014 0.00083 0.00232 0.00314 3.13213 D25 -0.00509 0.00002 0.00169 -0.00279 -0.00111 -0.00621 D26 -3.12971 0.00025 -0.00311 0.01415 0.01104 -3.11867 D27 0.02926 -0.00077 0.00144 -0.02822 -0.02677 0.00249 D28 0.00442 0.00007 0.00061 -0.00761 -0.00701 -0.00259 D29 -3.11979 -0.00094 0.00516 -0.04998 -0.04483 3.11857 Item Value Threshold Converged? Maximum Force 0.006295 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.295247 0.001800 NO RMS Displacement 0.079868 0.001200 NO Predicted change in Energy=-4.240099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244347 1.661249 0.336284 2 1 0 0.120810 2.315789 -0.451447 3 1 0 -1.327057 1.648707 0.268785 4 6 0 0.186481 2.243056 1.707400 5 1 0 -0.182027 3.261865 1.787337 6 1 0 1.269487 2.284089 1.756309 7 6 0 0.300514 0.271105 0.123255 8 1 0 1.366081 0.172154 0.245445 9 6 0 -0.348030 1.418712 2.849644 10 1 0 -1.418459 1.305310 2.875060 11 6 0 -0.419458 -0.783454 -0.191280 12 1 0 -1.485644 -0.728017 -0.313668 13 1 0 0.024406 -1.749765 -0.337570 14 6 0 0.393745 0.831981 3.763730 15 1 0 -0.034563 0.236961 4.547688 16 1 0 1.466029 0.906721 3.756391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087328 0.000000 3 H 1.084884 1.749300 0.000000 4 C 1.550507 2.161069 2.171096 0.000000 5 H 2.161345 2.449270 2.493867 1.086352 0.000000 6 H 2.167048 2.488906 3.059163 1.084887 1.750401 7 C 1.508229 2.131504 2.137278 2.532017 3.456395 8 H 2.195253 2.575176 3.071441 2.795962 3.784229 9 C 2.527163 3.452790 2.769879 1.506641 2.133839 10 H 2.819684 3.802113 2.630390 2.195138 2.557345 11 C 2.507101 3.156720 2.636437 3.623797 4.509535 12 H 2.769810 3.444478 2.452187 3.963330 4.693911 13 H 3.487308 4.068290 3.707253 4.488962 5.447410 14 C 3.583606 4.477041 3.980307 2.502516 3.184648 15 H 4.450678 5.416366 4.687492 3.484324 4.097722 16 H 3.897670 4.636915 4.529378 2.760688 3.484245 6 7 8 9 10 6 H 0.000000 7 C 2.767288 0.000000 8 H 2.598521 1.077105 0.000000 9 C 2.135561 3.028335 3.357669 0.000000 10 H 3.071590 3.405420 3.994069 1.076719 0.000000 11 C 4.006926 1.315061 2.071730 3.755243 3.842314 12 H 4.576935 2.092727 3.042244 3.988628 3.782449 13 H 4.712381 2.091054 2.415320 4.509577 4.662224 14 C 2.627790 3.684608 3.709332 1.315308 2.073127 15 H 3.699064 4.437235 4.524964 2.092403 2.419550 16 H 2.436410 3.868089 3.588359 2.091681 3.042348 11 12 13 14 15 11 C 0.000000 12 H 1.074618 0.000000 13 H 1.073393 1.823400 0.000000 14 C 4.348911 4.752985 4.860297 0.000000 15 H 4.862840 5.164262 5.274117 1.073352 0.000000 16 H 4.689974 5.286787 5.088783 1.074911 1.823871 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 -0.748126 1.084494 0.128658 2 1 0 -1.181981 1.985291 -0.298678 3 1 0 -0.923907 1.118456 1.198667 4 6 0 0.777125 1.085271 -0.150054 5 1 0 1.205638 2.001104 0.247170 6 1 0 0.946852 1.084752 -1.221581 7 6 0 -1.423958 -0.125849 -0.465547 8 1 0 -1.242660 -0.283439 -1.515524 9 6 0 1.453770 -0.105720 0.477368 10 1 0 1.325629 -0.200832 1.542196 11 6 0 -2.191062 -0.964650 0.195777 12 1 0 -2.389358 -0.847120 1.245381 13 1 0 -2.652643 -1.807842 -0.281866 14 6 0 2.141119 -1.012601 -0.182294 15 1 0 2.588073 -1.855890 0.308809 16 1 0 2.271144 -0.960156 -1.248022 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6910108 2.2280705 1.8043329 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 219.2130109763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guache.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.018651 0.000933 -0.008690 Ang= -2.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723058. 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) = -231.691572403 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000688605 0.000165019 -0.000507593 2 1 0.000359340 0.000076131 0.000521824 3 1 -0.000128477 -0.000065174 0.000231826 4 6 0.000651323 0.000111548 -0.000554342 5 1 -0.000386310 0.000081838 -0.000271074 6 1 0.000116256 0.000100978 0.000127054 7 6 0.001035095 0.000313358 -0.000306838 8 1 -0.000154080 -0.000018339 -0.000323200 9 6 -0.000320629 -0.000843858 0.000089016 10 1 -0.000065551 0.000469721 0.000511627 11 6 -0.000616796 -0.000705611 -0.000234925 12 1 -0.000016934 0.000212304 -0.000068843 13 1 0.000121885 0.000104504 0.000151375 14 6 0.000547790 -0.001052218 0.000075378 15 1 -0.000240362 0.000566639 0.000211471 16 1 -0.000213946 0.000483159 0.000347244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052218 RMS 0.000413935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001792553 RMS 0.000483989 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 Update second derivatives using D2CorX and points 4 5 DE= -3.67D-04 DEPred=-4.24D-04 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.4000D+00 1.2973D+00 Trust test= 8.65D-01 RLast= 4.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00245 0.00294 0.01268 0.01425 Eigenvalues --- 0.02668 0.02681 0.02730 0.03274 0.04033 Eigenvalues --- 0.04620 0.05336 0.05439 0.09019 0.09545 Eigenvalues --- 0.12629 0.12803 0.14558 0.15992 0.16000 Eigenvalues --- 0.16002 0.16031 0.16058 0.20333 0.21844 Eigenvalues --- 0.22008 0.23696 0.27507 0.28561 0.31299 Eigenvalues --- 0.36663 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37505 Eigenvalues --- 0.53924 0.59506 RFO step: Lambda=-1.81095695D-04 EMin= 1.91843183D-03 Quartic linear search produced a step of -0.01937. Iteration 1 RMS(Cart)= 0.03579535 RMS(Int)= 0.00050996 Iteration 2 RMS(Cart)= 0.00072055 RMS(Int)= 0.00003141 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05475 -0.00021 -0.00004 -0.00059 -0.00063 2.05413 R2 2.05013 0.00011 -0.00003 0.00020 0.00017 2.05031 R3 2.93003 0.00047 -0.00014 0.00083 0.00069 2.93072 R4 2.85014 0.00033 0.00008 0.00107 0.00116 2.85130 R5 2.05291 0.00019 -0.00007 0.00103 0.00096 2.05387 R6 2.05014 0.00013 -0.00002 0.00007 0.00004 2.05018 R7 2.84714 0.00125 0.00006 0.00395 0.00401 2.85115 R8 2.03543 -0.00019 0.00000 -0.00031 -0.00031 2.03512 R9 2.48510 0.00063 0.00020 0.00016 0.00036 2.48546 R10 2.03470 0.00003 0.00000 -0.00011 -0.00011 2.03459 R11 2.48557 0.00049 0.00018 0.00002 0.00020 2.48577 R12 2.03073 0.00004 0.00000 0.00005 0.00005 2.03079 R13 2.02842 -0.00006 -0.00001 -0.00026 -0.00027 2.02815 R14 2.02834 -0.00006 -0.00001 -0.00020 -0.00021 2.02814 R15 2.03129 -0.00018 0.00001 -0.00050 -0.00049 2.03079 A1 1.87239 0.00045 0.00002 0.00355 0.00355 1.87594 A2 1.89806 -0.00082 -0.00006 -0.00704 -0.00710 1.89096 A3 1.90836 -0.00044 -0.00002 -0.00052 -0.00053 1.90783 A4 1.91417 -0.00052 0.00000 -0.00165 -0.00166 1.91251 A5 1.91887 -0.00031 0.00005 0.00150 0.00154 1.92042 A6 1.95021 0.00160 0.00001 0.00406 0.00407 1.95429 A7 1.89940 -0.00099 -0.00009 -0.00752 -0.00760 1.89180 A8 1.90863 -0.00016 0.00004 0.00233 0.00234 1.91097 A9 1.94608 0.00179 -0.00013 0.00795 0.00781 1.95389 A10 1.87532 0.00032 0.00004 0.00066 0.00069 1.87601 A11 1.91452 -0.00058 0.00003 -0.00385 -0.00380 1.91072 A12 1.91843 -0.00044 0.00012 0.00010 0.00019 1.91862 A13 2.01091 0.00031 0.00015 0.00108 0.00123 2.01214 A14 2.18355 -0.00042 -0.00018 -0.00167 -0.00184 2.18171 A15 2.08872 0.00011 0.00003 0.00059 0.00061 2.08934 A16 2.01332 -0.00013 0.00012 -0.00058 -0.00060 2.01272 A17 2.17836 0.00058 -0.00014 0.00245 0.00217 2.18053 A18 2.09125 -0.00043 0.00002 -0.00122 -0.00133 2.08992 A19 2.12829 -0.00014 0.00000 -0.00113 -0.00113 2.12715 A20 2.12718 -0.00011 -0.00003 -0.00109 -0.00112 2.12606 A21 2.02772 0.00025 0.00003 0.00223 0.00226 2.02998 A22 2.12920 -0.00033 -0.00005 -0.00208 -0.00218 2.12703 A23 2.12565 0.00017 0.00002 0.00048 0.00045 2.12610 A24 2.02817 0.00017 0.00003 0.00191 0.00189 2.03006 D1 0.97755 -0.00016 -0.00057 -0.01816 -0.01872 0.95883 D2 -1.06623 0.00011 -0.00058 -0.01598 -0.01655 -1.08278 D3 3.09170 -0.00040 -0.00067 -0.02292 -0.02360 3.06810 D4 -1.06506 0.00006 -0.00055 -0.01745 -0.01800 -1.08306 D5 -3.10884 0.00034 -0.00056 -0.01527 -0.01583 -3.12467 D6 1.04908 -0.00017 -0.00066 -0.02221 -0.02287 1.02621 D7 3.08574 -0.00025 -0.00062 -0.02094 -0.02155 3.06418 D8 1.04195 0.00002 -0.00063 -0.01875 -0.01938 1.02257 D9 -1.08331 -0.00049 -0.00072 -0.02569 -0.02643 -1.10973 D10 1.16644 -0.00022 0.00246 -0.04683 -0.04437 1.12207 D11 -1.97395 -0.00015 0.00270 -0.04608 -0.04339 -2.01734 D12 -3.06541 -0.00012 0.00250 -0.04196 -0.03946 -3.10488 D13 0.07738 -0.00005 0.00273 -0.04121 -0.03848 0.03890 D14 -0.93573 0.00008 0.00254 -0.04027 -0.03772 -0.97345 D15 2.20706 0.00015 0.00278 -0.03952 -0.03674 2.17032 D16 -1.00343 0.00018 -0.00208 0.02171 0.01963 -0.98380 D17 2.11366 0.00076 -0.00175 0.05259 0.05085 2.16451 D18 1.10188 -0.00028 -0.00226 0.01486 0.01259 1.11446 D19 -2.06421 0.00030 -0.00193 0.04574 0.04381 -2.02040 D20 -3.12301 -0.00051 -0.00213 0.01341 0.01127 -3.11173 D21 -0.00591 0.00008 -0.00179 0.04429 0.04250 0.03658 D22 -0.01071 0.00006 -0.00030 0.00452 0.00422 -0.00649 D23 3.13414 0.00006 -0.00022 0.00203 0.00181 3.13595 D24 3.13213 0.00013 -0.00006 0.00530 0.00524 3.13737 D25 -0.00621 0.00013 0.00002 0.00281 0.00284 -0.00337 D26 -3.11867 -0.00082 -0.00021 -0.03446 -0.03467 3.12984 D27 0.00249 0.00021 0.00052 -0.01563 -0.01510 -0.01261 D28 -0.00259 -0.00021 0.00014 -0.00229 -0.00215 -0.00475 D29 3.11857 0.00083 0.00087 0.01655 0.01741 3.13598 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.166192 0.001800 NO RMS Displacement 0.035710 0.001200 NO Predicted change in Energy=-9.281465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244659 1.658304 0.331641 2 1 0 0.113593 2.330564 -0.443783 3 1 0 -1.328054 1.643303 0.275035 4 6 0 0.196095 2.221524 1.707766 5 1 0 -0.163359 3.243844 1.790955 6 1 0 1.279493 2.251906 1.756280 7 6 0 0.304949 0.274831 0.085595 8 1 0 1.375785 0.185747 0.157500 9 6 0 -0.347180 1.402551 2.852539 10 1 0 -1.417893 1.291162 2.871593 11 6 0 -0.419424 -0.784554 -0.202275 12 1 0 -1.490240 -0.736123 -0.278912 13 1 0 0.026698 -1.745663 -0.372898 14 6 0 0.383683 0.846148 3.794115 15 1 0 -0.056386 0.281163 4.593479 16 1 0 1.454865 0.931754 3.804735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086997 0.000000 3 H 1.084976 1.751392 0.000000 4 C 1.550871 2.155890 2.170273 0.000000 5 H 2.156419 2.429987 2.493242 1.086861 0.000000 6 H 2.169101 2.491142 3.060030 1.084909 1.751275 7 C 1.508842 2.131408 2.138995 2.536316 3.455807 8 H 2.196494 2.560256 3.073927 2.817691 3.793296 9 C 2.535911 3.455323 2.768321 1.508763 2.133333 10 H 2.821812 3.797042 2.621867 2.196593 2.560196 11 C 2.506623 3.169605 2.635891 3.614363 4.501835 12 H 2.767223 3.464683 2.448434 3.941863 4.678151 13 H 3.486688 4.077769 3.706786 4.482904 5.441834 14 C 3.611528 4.498469 3.993673 2.505933 3.171885 15 H 4.482769 5.440859 4.703352 3.486557 4.079591 16 H 3.934290 4.669645 4.550793 2.765011 3.466947 6 7 8 9 10 6 H 0.000000 7 C 2.765818 0.000000 8 H 2.614265 1.076938 0.000000 9 C 2.137581 3.058267 3.422346 0.000000 10 H 3.072921 3.429708 4.048812 1.076661 0.000000 11 C 3.992787 1.315249 2.072124 3.757729 3.841119 12 H 4.554310 2.092270 3.042104 3.960618 3.747105 13 H 4.699303 2.090462 2.414891 4.522662 4.672886 14 C 2.632756 3.753095 3.826926 1.315413 2.072381 15 H 3.703795 4.522346 4.662416 2.091159 2.416338 16 H 2.443302 3.947892 3.723587 2.091816 3.041820 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073251 1.824584 0.000000 14 C 4.390365 4.754442 4.920256 0.000000 15 H 4.926134 5.179865 5.364683 1.073243 0.000000 16 H 4.744976 5.303925 5.163413 1.074650 1.824627 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 -0.760359 1.076158 0.146435 2 1 0 -1.187126 1.990097 -0.258716 3 1 0 -0.923051 1.088009 1.219079 4 6 0 0.762249 1.075983 -0.148292 5 1 0 1.188873 1.992552 0.250658 6 1 0 0.923275 1.081431 -1.221171 7 6 0 -1.454556 -0.114035 -0.468491 8 1 0 -1.318159 -0.227986 -1.530662 9 6 0 1.456200 -0.112585 0.469855 10 1 0 1.328170 -0.218613 1.533605 11 6 0 -2.188654 -0.983238 0.191409 12 1 0 -2.344711 -0.905140 1.251791 13 1 0 -2.664410 -1.810449 -0.299761 14 6 0 2.185108 -0.986401 -0.190031 15 1 0 2.666387 -1.809731 0.302260 16 1 0 2.330820 -0.915458 -1.252390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442655 2.1893595 1.7852717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7770690282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guache.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006163 -0.001498 -0.004208 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691658823 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.000240759 -0.000080393 0.000043049 2 1 -0.000073174 -0.000095206 -0.000096504 3 1 0.000048682 -0.000085341 -0.000000323 4 6 0.000039477 -0.000879523 -0.000322205 5 1 -0.000108351 -0.000093411 0.000305323 6 1 0.000041145 0.000088455 0.000024247 7 6 0.000258388 0.000752528 -0.000066803 8 1 -0.000084482 0.000002606 -0.000002804 9 6 -0.000178894 0.001135749 0.000077565 10 1 -0.000100591 -0.000061610 0.000005334 11 6 -0.000302964 -0.000343926 -0.000254212 12 1 0.000038964 -0.000013568 0.000029169 13 1 -0.000044019 -0.000074854 0.000099551 14 6 0.000257128 -0.000041955 0.000182163 15 1 0.000005468 -0.000288720 -0.000176060 16 1 -0.000037536 0.000079171 0.000152511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135749 RMS 0.000275002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545349 RMS 0.000163928 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= -8.64D-05 DEPred=-9.28D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.4000D+00 4.5027D-01 Trust test= 9.31D-01 RLast= 1.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00247 0.00284 0.01267 0.01591 Eigenvalues --- 0.02675 0.02688 0.03012 0.03328 0.04020 Eigenvalues --- 0.04421 0.05340 0.05424 0.09036 0.09741 Eigenvalues --- 0.12720 0.13046 0.14526 0.15954 0.16000 Eigenvalues --- 0.16002 0.16016 0.16074 0.19923 0.21205 Eigenvalues --- 0.22016 0.22526 0.27852 0.28582 0.30712 Eigenvalues --- 0.36684 0.37192 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37327 0.37439 Eigenvalues --- 0.53920 0.60519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.35889419D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95995 0.04005 Iteration 1 RMS(Cart)= 0.00910450 RMS(Int)= 0.00003902 Iteration 2 RMS(Cart)= 0.00005805 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 -0.00001 0.00003 -0.00027 -0.00024 2.05389 R2 2.05031 -0.00005 -0.00001 -0.00019 -0.00019 2.05011 R3 2.93072 0.00018 -0.00003 0.00042 0.00039 2.93111 R4 2.85130 -0.00031 -0.00005 -0.00071 -0.00075 2.85054 R5 2.05387 -0.00003 -0.00004 0.00004 0.00000 2.05387 R6 2.05018 0.00004 0.00000 0.00001 0.00001 2.05019 R7 2.85115 -0.00024 -0.00016 -0.00001 -0.00017 2.85098 R8 2.03512 -0.00008 0.00001 -0.00026 -0.00025 2.03487 R9 2.48546 0.00055 -0.00001 0.00128 0.00126 2.48672 R10 2.03459 0.00011 0.00000 0.00022 0.00022 2.03481 R11 2.48577 0.00034 -0.00001 0.00089 0.00088 2.48665 R12 2.03079 -0.00004 0.00000 -0.00012 -0.00012 2.03066 R13 2.02815 0.00003 0.00001 0.00001 0.00002 2.02817 R14 2.02814 0.00002 0.00001 -0.00001 0.00000 2.02813 R15 2.03079 -0.00003 0.00002 -0.00017 -0.00015 2.03064 A1 1.87594 0.00002 -0.00014 0.00050 0.00036 1.87630 A2 1.89096 0.00006 0.00028 -0.00004 0.00024 1.89120 A3 1.90783 -0.00018 0.00002 -0.00061 -0.00059 1.90724 A4 1.91251 -0.00009 0.00007 -0.00071 -0.00064 1.91186 A5 1.92042 -0.00012 -0.00006 -0.00071 -0.00077 1.91965 A6 1.95429 0.00030 -0.00016 0.00154 0.00138 1.95566 A7 1.89180 0.00003 0.00030 -0.00118 -0.00087 1.89093 A8 1.91097 -0.00010 -0.00009 0.00150 0.00141 1.91237 A9 1.95389 0.00051 -0.00031 0.00346 0.00314 1.95703 A10 1.87601 0.00006 -0.00003 -0.00002 -0.00004 1.87597 A11 1.91072 -0.00046 0.00015 -0.00500 -0.00485 1.90587 A12 1.91862 -0.00005 -0.00001 0.00105 0.00104 1.91966 A13 2.01214 0.00005 -0.00005 0.00062 0.00056 2.01270 A14 2.18171 -0.00008 0.00007 -0.00096 -0.00089 2.18082 A15 2.08934 0.00004 -0.00002 0.00035 0.00033 2.08966 A16 2.01272 0.00000 0.00002 0.00016 0.00017 2.01289 A17 2.18053 0.00007 -0.00009 0.00032 0.00022 2.18075 A18 2.08992 -0.00007 0.00005 -0.00042 -0.00038 2.08954 A19 2.12715 -0.00003 0.00005 -0.00046 -0.00042 2.12673 A20 2.12606 0.00007 0.00004 0.00008 0.00012 2.12618 A21 2.02998 -0.00004 -0.00009 0.00038 0.00029 2.03027 A22 2.12703 -0.00007 0.00009 -0.00095 -0.00086 2.12616 A23 2.12610 0.00012 -0.00002 0.00066 0.00064 2.12674 A24 2.03006 -0.00005 -0.00008 0.00028 0.00021 2.03027 D1 0.95883 0.00007 0.00075 -0.00979 -0.00904 0.94979 D2 -1.08278 0.00003 0.00066 -0.00994 -0.00928 -1.09205 D3 3.06810 -0.00017 0.00094 -0.01465 -0.01371 3.05440 D4 -1.08306 0.00006 0.00072 -0.00998 -0.00926 -1.09232 D5 -3.12467 0.00002 0.00063 -0.01012 -0.00949 -3.13416 D6 1.02621 -0.00018 0.00092 -0.01484 -0.01392 1.01229 D7 3.06418 0.00007 0.00086 -0.00962 -0.00875 3.05543 D8 1.02257 0.00004 0.00078 -0.00976 -0.00899 1.01359 D9 -1.10973 -0.00017 0.00106 -0.01447 -0.01342 -1.12315 D10 1.12207 0.00011 0.00178 -0.00723 -0.00545 1.11662 D11 -2.01734 0.00008 0.00174 -0.01048 -0.00874 -2.02608 D12 -3.10488 -0.00004 0.00158 -0.00739 -0.00581 -3.11069 D13 0.03890 -0.00008 0.00154 -0.01065 -0.00911 0.02979 D14 -0.97345 -0.00003 0.00151 -0.00775 -0.00624 -0.97969 D15 2.17032 -0.00007 0.00147 -0.01100 -0.00953 2.16079 D16 -0.98380 0.00015 -0.00079 0.01725 0.01646 -0.96734 D17 2.16451 -0.00003 -0.00204 0.00786 0.00582 2.17034 D18 1.11446 0.00021 -0.00050 0.01463 0.01412 1.12859 D19 -2.02040 0.00003 -0.00175 0.00524 0.00348 -2.01692 D20 -3.11173 -0.00003 -0.00045 0.01225 0.01180 -3.09994 D21 0.03658 -0.00021 -0.00170 0.00286 0.00116 0.03774 D22 -0.00649 -0.00001 -0.00017 0.00183 0.00166 -0.00483 D23 3.13595 0.00012 -0.00007 0.00561 0.00554 3.14149 D24 3.13737 -0.00004 -0.00021 -0.00156 -0.00177 3.13561 D25 -0.00337 0.00008 -0.00011 0.00223 0.00211 -0.00126 D26 3.12984 0.00038 0.00139 0.01192 0.01330 -3.14004 D27 -0.01261 0.00022 0.00060 0.00799 0.00859 -0.00402 D28 -0.00475 0.00020 0.00009 0.00214 0.00223 -0.00252 D29 3.13598 0.00004 -0.00070 -0.00179 -0.00248 3.13350 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.042232 0.001800 NO RMS Displacement 0.009089 0.001200 NO Predicted change in Energy=-1.195616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245111 1.657542 0.331165 2 1 0 0.106787 2.333798 -0.443515 3 1 0 -1.328645 1.638981 0.280571 4 6 0 0.200506 2.217123 1.707440 5 1 0 -0.154604 3.240878 1.791642 6 1 0 1.284039 2.242933 1.755692 7 6 0 0.306724 0.277140 0.075494 8 1 0 1.378445 0.191300 0.135152 9 6 0 -0.347647 1.405887 2.855270 10 1 0 -1.418127 1.290279 2.867854 11 6 0 -0.418450 -0.784843 -0.203708 12 1 0 -1.490234 -0.739210 -0.266343 13 1 0 0.028000 -1.745294 -0.377206 14 6 0 0.379667 0.850650 3.800927 15 1 0 -0.063939 0.281372 4.595271 16 1 0 1.450556 0.937926 3.817658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086869 0.000000 3 H 1.084873 1.751438 0.000000 4 C 1.551077 2.156155 2.169909 0.000000 5 H 2.155954 2.426323 2.495552 1.086861 0.000000 6 H 2.170313 2.496135 3.060531 1.084913 1.751251 7 C 1.508443 2.130537 2.138013 2.537335 3.455681 8 H 2.196410 2.557785 3.073314 2.821983 3.793958 9 C 2.538691 3.456807 2.765097 1.508672 2.129734 10 H 2.818801 3.792026 2.612208 2.196718 2.561164 11 C 2.506267 3.171640 2.633990 3.612118 4.500829 12 H 2.766182 3.467743 2.445612 3.936284 4.675501 13 H 3.486498 4.080392 3.704926 4.480654 5.440511 14 C 3.616720 4.504384 3.991578 2.506398 3.167943 15 H 4.484335 5.443433 4.696724 3.486636 4.077650 16 H 3.943192 4.681001 4.552627 2.766223 3.461917 6 7 8 9 10 6 H 0.000000 7 C 2.764516 0.000000 8 H 2.616153 1.076806 0.000000 9 C 2.138251 3.070738 3.442914 0.000000 10 H 3.073459 3.434944 4.061555 1.076777 0.000000 11 C 3.988124 1.315917 2.072803 3.763198 3.839268 12 H 4.547349 2.092577 3.042427 3.956187 3.734597 13 H 4.693915 2.091139 2.415907 4.529896 4.672944 14 C 2.634260 3.770024 3.856190 1.315880 2.072670 15 H 3.705128 4.534952 4.688416 2.091082 2.415717 16 H 2.445910 3.968473 3.758125 2.092537 3.042305 11 12 13 14 15 11 C 0.000000 12 H 1.074581 0.000000 13 H 1.073260 1.824700 0.000000 14 C 4.398741 4.750459 4.931469 0.000000 15 H 4.928761 5.168287 5.370415 1.073241 0.000000 16 H 4.757363 5.304724 5.178824 1.074570 1.824675 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 -0.762264 1.073489 0.152153 2 1 0 -1.189224 1.991791 -0.242449 3 1 0 -0.919256 1.075563 1.225604 4 6 0 0.759161 1.072991 -0.149683 5 1 0 1.187033 1.989572 0.247896 6 1 0 0.916713 1.078513 -1.223082 7 6 0 -1.463281 -0.108845 -0.469186 8 1 0 -1.338231 -0.211035 -1.533813 9 6 0 1.460803 -0.110945 0.468448 10 1 0 1.326895 -0.222574 1.531020 11 6 0 -2.188360 -0.987141 0.189976 12 1 0 -2.331247 -0.921071 1.252964 13 1 0 -2.666100 -1.811448 -0.304159 14 6 0 2.193780 -0.981791 -0.191786 15 1 0 2.670260 -1.808399 0.299673 16 1 0 2.344126 -0.907453 -1.253186 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7556183 2.1800657 1.7806548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6677210291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guache.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001594 -0.000526 -0.000698 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691663570 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000212958 -0.000140733 0.000193531 2 1 -0.000058124 0.000057584 -0.000038813 3 1 -0.000025859 0.000027853 -0.000051718 4 6 -0.000273305 0.000171941 0.000197440 5 1 0.000081849 0.000162339 -0.000079859 6 1 -0.000011143 0.000020942 0.000003310 7 6 -0.000325973 -0.000199198 0.000139109 8 1 -0.000001024 -0.000023323 -0.000044444 9 6 0.000401491 -0.000607364 -0.000356067 10 1 -0.000033525 0.000153288 0.000109373 11 6 0.000264992 0.000258708 0.000193897 12 1 0.000008091 -0.000020131 -0.000035405 13 1 -0.000028155 -0.000013275 -0.000097699 14 6 -0.000227914 0.000026717 -0.000307866 15 1 0.000014808 0.000109984 0.000128878 16 1 0.000000834 0.000014668 0.000046334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607364 RMS 0.000178253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413842 RMS 0.000107052 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= -4.75D-06 DEPred=-1.20D-05 R= 3.97D-01 Trust test= 3.97D-01 RLast= 4.92D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00245 0.00314 0.01269 0.01713 Eigenvalues --- 0.02685 0.02688 0.03016 0.03671 0.04193 Eigenvalues --- 0.04481 0.05335 0.05396 0.09112 0.09756 Eigenvalues --- 0.12732 0.13080 0.14651 0.15884 0.16001 Eigenvalues --- 0.16007 0.16020 0.16080 0.20537 0.21325 Eigenvalues --- 0.22260 0.22853 0.27747 0.28616 0.31560 Eigenvalues --- 0.36704 0.37145 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37254 0.37380 0.37435 Eigenvalues --- 0.53910 0.60805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.91061123D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62359 0.37198 0.00443 Iteration 1 RMS(Cart)= 0.00364100 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05389 0.00004 0.00009 0.00010 0.00019 2.05408 R2 2.05011 0.00003 0.00007 0.00004 0.00011 2.05022 R3 2.93111 -0.00022 -0.00015 -0.00029 -0.00044 2.93067 R4 2.85054 -0.00006 0.00028 -0.00066 -0.00038 2.85017 R5 2.05387 0.00012 0.00000 0.00023 0.00022 2.05409 R6 2.05019 -0.00001 0.00000 0.00007 0.00007 2.05026 R7 2.85098 -0.00018 0.00005 -0.00081 -0.00077 2.85021 R8 2.03487 0.00000 0.00010 -0.00006 0.00003 2.03490 R9 2.48672 -0.00033 -0.00048 -0.00004 -0.00051 2.48621 R10 2.03481 0.00002 -0.00008 0.00017 0.00009 2.03490 R11 2.48665 -0.00028 -0.00033 -0.00014 -0.00047 2.48618 R12 2.03066 -0.00001 0.00005 -0.00004 0.00001 2.03067 R13 2.02817 0.00002 -0.00001 0.00007 0.00006 2.02823 R14 2.02813 0.00003 0.00000 0.00008 0.00008 2.02821 R15 2.03064 0.00000 0.00006 -0.00001 0.00005 2.03069 A1 1.87630 -0.00006 -0.00015 -0.00049 -0.00064 1.87566 A2 1.89120 0.00004 -0.00006 0.00061 0.00055 1.89175 A3 1.90724 0.00008 0.00022 0.00020 0.00043 1.90767 A4 1.91186 0.00005 0.00025 -0.00017 0.00008 1.91195 A5 1.91965 0.00002 0.00028 -0.00052 -0.00024 1.91941 A6 1.95566 -0.00013 -0.00054 0.00035 -0.00019 1.95548 A7 1.89093 0.00010 0.00036 0.00051 0.00087 1.89180 A8 1.91237 0.00009 -0.00054 0.00018 -0.00036 1.91202 A9 1.95703 -0.00041 -0.00122 -0.00006 -0.00128 1.95575 A10 1.87597 -0.00009 0.00001 -0.00038 -0.00037 1.87560 A11 1.90587 0.00024 0.00184 -0.00045 0.00140 1.90727 A12 1.91966 0.00008 -0.00039 0.00019 -0.00020 1.91946 A13 2.01270 -0.00001 -0.00022 0.00000 -0.00022 2.01249 A14 2.18082 0.00008 0.00034 0.00014 0.00049 2.18130 A15 2.08966 -0.00007 -0.00013 -0.00014 -0.00027 2.08940 A16 2.01289 -0.00004 -0.00006 -0.00020 -0.00026 2.01262 A17 2.18075 0.00008 -0.00009 0.00048 0.00039 2.18114 A18 2.08954 -0.00005 0.00015 -0.00027 -0.00012 2.08942 A19 2.12673 0.00001 0.00016 0.00000 0.00017 2.12690 A20 2.12618 0.00004 -0.00004 0.00037 0.00033 2.12650 A21 2.03027 -0.00005 -0.00012 -0.00037 -0.00049 2.02978 A22 2.12616 0.00004 0.00033 -0.00002 0.00032 2.12648 A23 2.12674 0.00001 -0.00024 0.00042 0.00018 2.12692 A24 2.03027 -0.00005 -0.00009 -0.00040 -0.00048 2.02978 D1 0.94979 -0.00005 0.00349 -0.00116 0.00232 0.95211 D2 -1.09205 -0.00004 0.00356 -0.00109 0.00247 -1.08958 D3 3.05440 0.00006 0.00526 -0.00142 0.00384 3.05824 D4 -1.09232 -0.00003 0.00356 -0.00083 0.00273 -1.08959 D5 -3.13416 -0.00003 0.00364 -0.00076 0.00288 -3.13128 D6 1.01229 0.00008 0.00534 -0.00109 0.00425 1.01654 D7 3.05543 0.00000 0.00339 -0.00028 0.00311 3.05854 D8 1.01359 0.00000 0.00347 -0.00021 0.00325 1.01684 D9 -1.12315 0.00011 0.00517 -0.00054 0.00463 -1.11853 D10 1.11662 -0.00001 0.00225 -0.00190 0.00035 1.11697 D11 -2.02608 0.00003 0.00348 -0.00100 0.00248 -2.02360 D12 -3.11069 -0.00003 0.00236 -0.00268 -0.00032 -3.11101 D13 0.02979 0.00002 0.00360 -0.00178 0.00181 0.03161 D14 -0.97969 -0.00004 0.00251 -0.00303 -0.00051 -0.98020 D15 2.16079 0.00001 0.00375 -0.00213 0.00162 2.16242 D16 -0.96734 -0.00015 -0.00628 -0.00410 -0.01038 -0.97772 D17 2.17034 0.00000 -0.00242 -0.00267 -0.00509 2.16524 D18 1.12859 -0.00012 -0.00537 -0.00380 -0.00918 1.11941 D19 -2.01692 0.00003 -0.00151 -0.00238 -0.00389 -2.02081 D20 -3.09994 -0.00004 -0.00449 -0.00442 -0.00891 -3.10885 D21 0.03774 0.00011 -0.00062 -0.00299 -0.00362 0.03412 D22 -0.00483 0.00000 -0.00064 -0.00022 -0.00087 -0.00570 D23 3.14149 -0.00010 -0.00209 -0.00076 -0.00285 3.13864 D24 3.13561 0.00005 0.00064 0.00071 0.00135 3.13696 D25 -0.00126 -0.00005 -0.00081 0.00018 -0.00063 -0.00189 D26 -3.14004 -0.00022 -0.00485 0.00031 -0.00454 3.13861 D27 -0.00402 -0.00004 -0.00317 0.00174 -0.00142 -0.00544 D28 -0.00252 -0.00006 -0.00083 0.00179 0.00096 -0.00156 D29 3.13350 0.00011 0.00086 0.00323 0.00408 3.13758 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.011470 0.001800 NO RMS Displacement 0.003643 0.001200 NO Predicted change in Energy=-3.471035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244542 1.657859 0.331384 2 1 0 0.108508 2.332717 -0.444133 3 1 0 -1.328048 1.639746 0.278807 4 6 0 0.198852 2.219160 1.707415 5 1 0 -0.157929 3.242467 1.791490 6 1 0 1.282351 2.247065 1.756089 7 6 0 0.306664 0.276775 0.079240 8 1 0 1.378266 0.190546 0.140742 9 6 0 -0.347668 1.405481 2.853761 10 1 0 -1.418674 1.294959 2.870523 11 6 0 -0.417965 -0.784905 -0.201245 12 1 0 -1.489556 -0.739081 -0.267031 13 1 0 0.028436 -1.745439 -0.374610 14 6 0 0.380383 0.847211 3.796717 15 1 0 -0.062608 0.279563 4.592626 16 1 0 1.451499 0.932338 3.811589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086970 0.000000 3 H 1.084932 1.751155 0.000000 4 C 1.550844 2.156436 2.169807 0.000000 5 H 2.156477 2.428301 2.495216 1.086978 0.000000 6 H 2.169873 2.495239 3.060291 1.084951 1.751138 7 C 1.508243 2.130746 2.137709 2.536816 3.455861 8 H 2.196100 2.557979 3.073007 2.821480 3.794613 9 C 2.537068 3.456005 2.765215 1.508266 2.130479 10 H 2.820906 3.794229 2.616120 2.196214 2.558628 11 C 2.506166 3.171078 2.633939 3.612181 4.500926 12 H 2.766493 3.467148 2.445985 3.937048 4.675838 13 H 3.486457 4.079535 3.704927 4.481285 5.441133 14 C 3.613338 4.501716 3.990305 2.506068 3.169853 15 H 4.482297 5.441844 4.696858 3.486380 4.078512 16 H 3.938878 4.677163 4.550478 2.766330 3.465221 6 7 8 9 10 6 H 0.000000 7 C 2.765109 0.000000 8 H 2.616833 1.076824 0.000000 9 C 2.137781 3.065958 3.437351 0.000000 10 H 3.073110 3.435805 4.061318 1.076825 0.000000 11 C 3.989370 1.315646 2.072416 3.759760 3.842267 12 H 4.549016 2.092433 3.042185 3.955047 3.739865 13 H 4.695985 2.091110 2.415713 4.526824 4.676435 14 C 2.633875 3.761711 3.846183 1.315632 2.072419 15 H 3.704851 4.528469 4.680097 2.091077 2.415696 16 H 2.445853 3.958641 3.745762 2.092438 3.042202 11 12 13 14 15 11 C 0.000000 12 H 1.074586 0.000000 13 H 1.073292 1.824454 0.000000 14 C 4.391453 4.746266 4.923989 0.000000 15 H 4.923471 5.166245 5.364919 1.073283 0.000000 16 H 4.748332 5.298923 5.169125 1.074596 1.824460 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 -0.761202 1.074619 0.150072 2 1 0 -1.188740 1.991659 -0.247110 3 1 0 -0.919911 1.079461 1.223322 4 6 0 0.760448 1.074414 -0.149423 5 1 0 1.188439 1.990915 0.248533 6 1 0 0.919239 1.080113 -1.222676 7 6 0 -1.460004 -0.110097 -0.468733 8 1 0 -1.333415 -0.214915 -1.532940 9 6 0 1.459169 -0.110806 0.468565 10 1 0 1.330841 -0.217728 1.532356 11 6 0 -2.186699 -0.986243 0.190971 12 1 0 -2.332418 -0.917226 1.253391 13 1 0 -2.664849 -1.811063 -0.301979 14 6 0 2.188068 -0.984836 -0.191484 15 1 0 2.666106 -1.810142 0.300743 16 1 0 2.336023 -0.913370 -1.253444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7468666 2.1859353 1.7835933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7359566202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guache.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000619 0.000025 0.000332 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666907 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 -0.000044142 0.000007640 0.000056567 2 1 -0.000008531 -0.000014981 0.000005919 3 1 -0.000012980 0.000018125 -0.000005028 4 6 0.000018418 0.000038553 -0.000009585 5 1 0.000015705 0.000001495 -0.000027575 6 1 -0.000004126 0.000007615 -0.000005324 7 6 0.000060249 0.000020473 -0.000037252 8 1 0.000000590 -0.000030877 0.000011038 9 6 -0.000025980 0.000021677 -0.000017295 10 1 0.000004916 -0.000038099 -0.000003452 11 6 0.000000253 -0.000012425 -0.000018609 12 1 -0.000004894 0.000001214 0.000007397 13 1 0.000000058 0.000004813 0.000011288 14 6 0.000002712 0.000004221 0.000052288 15 1 -0.000000703 0.000002301 0.000004016 16 1 -0.000001546 -0.000031747 -0.000024394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060249 RMS 0.000022199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044055 RMS 0.000016029 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.34D-06 DEPred=-3.47D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.4000D+00 6.7055D-02 Trust test= 9.61D-01 RLast= 2.24D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00233 0.00321 0.01274 0.01756 Eigenvalues --- 0.02687 0.02722 0.03017 0.03997 0.04266 Eigenvalues --- 0.04496 0.05337 0.05364 0.09081 0.09744 Eigenvalues --- 0.12744 0.13033 0.14828 0.15804 0.15979 Eigenvalues --- 0.16001 0.16021 0.16046 0.20566 0.21559 Eigenvalues --- 0.22029 0.22626 0.28056 0.28665 0.31397 Eigenvalues --- 0.36702 0.37133 0.37226 0.37229 0.37230 Eigenvalues --- 0.37230 0.37232 0.37271 0.37401 0.37454 Eigenvalues --- 0.53937 0.61629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.31009606D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79123 0.12191 0.07867 0.00819 Iteration 1 RMS(Cart)= 0.00126159 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 -0.00002 -0.00001 -0.00002 -0.00004 2.05404 R2 2.05022 0.00001 -0.00001 0.00003 0.00002 2.05024 R3 2.93067 -0.00002 0.00005 -0.00012 -0.00007 2.93060 R4 2.85017 0.00004 0.00013 0.00000 0.00014 2.85031 R5 2.05409 -0.00001 -0.00005 0.00003 -0.00002 2.05407 R6 2.05026 0.00000 -0.00002 0.00000 -0.00002 2.05024 R7 2.85021 0.00004 0.00014 -0.00003 0.00011 2.85032 R8 2.03490 0.00000 0.00002 -0.00002 -0.00001 2.03490 R9 2.48621 0.00001 -0.00001 0.00001 0.00001 2.48622 R10 2.03490 0.00000 -0.00004 0.00003 -0.00001 2.03490 R11 2.48618 0.00003 0.00002 0.00003 0.00005 2.48624 R12 2.03067 0.00000 0.00001 0.00000 0.00000 2.03068 R13 2.02823 -0.00001 -0.00001 0.00000 -0.00001 2.02822 R14 2.02821 0.00000 -0.00001 0.00002 0.00001 2.02822 R15 2.03069 0.00000 0.00001 -0.00002 -0.00001 2.03068 A1 1.87566 -0.00001 0.00007 -0.00019 -0.00012 1.87554 A2 1.89175 0.00000 -0.00008 0.00007 -0.00001 1.89174 A3 1.90767 -0.00001 -0.00003 -0.00015 -0.00019 1.90748 A4 1.91195 0.00000 0.00005 0.00003 0.00008 1.91203 A5 1.91941 0.00002 0.00010 0.00008 0.00018 1.91959 A6 1.95548 0.00000 -0.00011 0.00016 0.00004 1.95552 A7 1.89180 0.00000 -0.00004 0.00002 -0.00003 1.89177 A8 1.91202 0.00001 -0.00007 0.00005 -0.00002 1.91200 A9 1.95575 -0.00004 -0.00007 -0.00017 -0.00024 1.95551 A10 1.87560 -0.00001 0.00007 -0.00014 -0.00007 1.87554 A11 1.90727 0.00003 0.00016 0.00010 0.00026 1.90753 A12 1.91946 0.00002 -0.00005 0.00015 0.00010 1.91956 A13 2.01249 0.00004 -0.00001 0.00023 0.00022 2.01270 A14 2.18130 -0.00002 -0.00001 -0.00007 -0.00008 2.18122 A15 2.08940 -0.00002 0.00002 -0.00016 -0.00013 2.08926 A16 2.01262 0.00001 0.00005 0.00005 0.00009 2.01272 A17 2.18114 0.00002 -0.00012 0.00017 0.00005 2.18119 A18 2.08942 -0.00003 0.00007 -0.00022 -0.00015 2.08927 A19 2.12690 0.00000 0.00001 -0.00003 -0.00002 2.12688 A20 2.12650 0.00000 -0.00007 0.00006 -0.00001 2.12649 A21 2.02978 0.00000 0.00006 -0.00003 0.00003 2.02981 A22 2.12648 0.00000 0.00003 -0.00001 0.00002 2.12650 A23 2.12692 0.00000 -0.00010 0.00006 -0.00003 2.12688 A24 2.02978 0.00000 0.00007 -0.00005 0.00002 2.02980 D1 0.95211 -0.00001 0.00045 -0.00169 -0.00123 0.95088 D2 -1.08958 0.00000 0.00043 -0.00155 -0.00113 -1.09071 D3 3.05824 0.00000 0.00058 -0.00166 -0.00108 3.05716 D4 -1.08959 0.00000 0.00038 -0.00151 -0.00113 -1.09072 D5 -3.13128 0.00001 0.00035 -0.00138 -0.00102 -3.13231 D6 1.01654 0.00001 0.00051 -0.00148 -0.00097 1.01557 D7 3.05854 -0.00002 0.00029 -0.00173 -0.00144 3.05709 D8 1.01684 -0.00001 0.00026 -0.00160 -0.00134 1.01550 D9 -1.11853 -0.00001 0.00042 -0.00170 -0.00129 -1.11981 D10 1.11697 0.00001 0.00076 0.00073 0.00150 1.11847 D11 -2.02360 0.00000 0.00060 0.00045 0.00105 -2.02255 D12 -3.11101 0.00000 0.00089 0.00045 0.00134 -3.10966 D13 0.03161 -0.00001 0.00073 0.00017 0.00089 0.03250 D14 -0.98020 0.00001 0.00096 0.00065 0.00160 -0.97860 D15 2.16242 0.00000 0.00079 0.00036 0.00115 2.16357 D16 -0.97772 0.00001 0.00058 -0.00179 -0.00121 -0.97894 D17 2.16524 -0.00001 0.00014 -0.00178 -0.00164 2.16360 D18 1.11941 -0.00001 0.00059 -0.00181 -0.00123 1.11819 D19 -2.02081 -0.00002 0.00015 -0.00181 -0.00166 -2.02246 D20 -3.10885 0.00001 0.00074 -0.00184 -0.00110 -3.10994 D21 0.03412 0.00000 0.00031 -0.00183 -0.00153 0.03260 D22 -0.00570 0.00000 0.00000 0.00003 0.00003 -0.00566 D23 3.13864 0.00001 0.00010 0.00028 0.00038 3.13902 D24 3.13696 -0.00001 -0.00017 -0.00026 -0.00044 3.13652 D25 -0.00189 0.00000 -0.00008 -0.00001 -0.00009 -0.00198 D26 3.13861 0.00000 0.00008 -0.00001 0.00007 3.13867 D27 -0.00544 -0.00003 -0.00033 -0.00025 -0.00058 -0.00602 D28 -0.00156 -0.00001 -0.00038 0.00000 -0.00038 -0.00194 D29 3.13758 -0.00004 -0.00078 -0.00025 -0.00103 3.13655 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005175 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-1.360002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245063 1.657677 0.331797 2 1 0 0.107163 2.332485 -0.444111 3 1 0 -1.328598 1.639093 0.279796 4 6 0 0.198931 2.219552 1.707360 5 1 0 -0.157215 3.243117 1.790836 6 1 0 1.282446 2.246917 1.755749 7 6 0 0.306883 0.276840 0.079480 8 1 0 1.378455 0.190769 0.141685 9 6 0 -0.347872 1.406545 2.854124 10 1 0 -1.419008 1.297468 2.871785 11 6 0 -0.417263 -0.785047 -0.201493 12 1 0 -1.488851 -0.739585 -0.267618 13 1 0 0.029539 -1.745430 -0.374621 14 6 0 0.380108 0.846780 3.796286 15 1 0 -0.063102 0.279684 4.592472 16 1 0 1.451414 0.929599 3.809835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086951 0.000000 3 H 1.084942 1.751069 0.000000 4 C 1.550809 2.156386 2.169842 0.000000 5 H 2.156416 2.427784 2.495651 1.086965 0.000000 6 H 2.169822 2.495595 3.060300 1.084941 1.751077 7 C 1.508316 2.130660 2.137910 2.536883 3.455853 8 H 2.196308 2.558571 3.073248 2.821095 3.794049 9 C 2.536882 3.455832 2.764610 1.508324 2.130710 10 H 2.821247 3.794156 2.615968 2.196326 2.558539 11 C 2.506182 3.170629 2.634127 3.612620 4.501455 12 H 2.766437 3.466414 2.446110 3.937719 4.676794 13 H 3.486484 4.079246 3.705104 4.481565 5.441478 14 C 3.612628 4.501420 3.989128 2.506180 3.170643 15 H 4.481666 5.441521 4.695599 3.486491 4.079210 16 H 3.937623 4.676660 4.548959 2.766422 3.466469 6 7 8 9 10 6 H 0.000000 7 C 2.764562 0.000000 8 H 2.615753 1.076821 0.000000 9 C 2.137894 3.066527 3.437389 0.000000 10 H 3.073247 3.437637 4.062515 1.076820 0.000000 11 C 3.989061 1.315651 2.072339 3.760942 3.845179 12 H 4.548988 2.092429 3.042126 3.956385 3.743036 13 H 4.695433 2.091102 2.415577 4.527934 4.679388 14 C 2.634082 3.760962 3.844887 1.315660 2.072352 15 H 3.705064 4.528133 4.679262 2.091115 2.415602 16 H 2.446047 3.956209 3.742528 2.092437 3.042136 11 12 13 14 15 11 C 0.000000 12 H 1.074588 0.000000 13 H 1.073286 1.824468 0.000000 14 C 4.391001 4.746038 4.923304 0.000000 15 H 4.923533 5.166444 5.364857 1.073287 0.000000 16 H 4.745810 5.296882 5.165964 1.074588 1.824464 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 -0.760720 1.074484 0.150210 2 1 0 -1.188594 1.991512 -0.246583 3 1 0 -0.918839 1.079282 1.223557 4 6 0 0.760705 1.074478 -0.150242 5 1 0 1.188599 1.991557 0.246454 6 1 0 0.918795 1.079175 -1.223592 7 6 0 -1.459926 -0.110111 -0.468550 8 1 0 -1.332894 -0.215645 -1.532631 9 6 0 1.459903 -0.110106 0.468567 10 1 0 1.333146 -0.215431 1.532701 11 6 0 -2.187156 -0.985746 0.191251 12 1 0 -2.333073 -0.916336 1.253621 13 1 0 -2.665291 -1.810671 -0.301525 14 6 0 2.187156 -0.985740 -0.191229 15 1 0 2.665556 -1.810484 0.301595 16 1 0 2.332822 -0.916512 -1.253645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7459923 2.1860399 1.7836363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7340566331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\Guache\Guache.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 -0.000075 0.000109 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667015 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 0.000009146 0.000001970 -0.000009736 2 1 0.000001006 0.000006404 -0.000005193 3 1 -0.000000795 -0.000004501 -0.000000472 4 6 -0.000008445 -0.000012613 -0.000002310 5 1 -0.000002084 -0.000005919 0.000001823 6 1 0.000002390 -0.000000921 0.000003141 7 6 -0.000006141 0.000004138 0.000021868 8 1 0.000003839 0.000004022 -0.000006419 9 6 0.000011411 0.000020642 0.000010064 10 1 -0.000002834 0.000001216 -0.000002523 11 6 -0.000005035 -0.000008596 0.000002854 12 1 -0.000001813 -0.000001225 -0.000001666 13 1 0.000000482 0.000002204 -0.000005439 14 6 -0.000001446 -0.000011501 -0.000007431 15 1 -0.000000693 -0.000001464 -0.000003514 16 1 0.000001012 0.000006146 0.000004954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021868 RMS 0.000006867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010559 RMS 0.000003752 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.08D-07 DEPred=-1.36D-07 R= 7.92D-01 Trust test= 7.92D-01 RLast= 6.07D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00212 0.00328 0.01339 0.01743 Eigenvalues --- 0.02687 0.02779 0.03204 0.04213 0.04387 Eigenvalues --- 0.04504 0.05337 0.05365 0.09119 0.09798 Eigenvalues --- 0.12796 0.13049 0.14970 0.15783 0.15994 Eigenvalues --- 0.16009 0.16023 0.16207 0.20518 0.21311 Eigenvalues --- 0.22228 0.22694 0.28281 0.28928 0.31399 Eigenvalues --- 0.36689 0.37154 0.37215 0.37229 0.37230 Eigenvalues --- 0.37231 0.37242 0.37350 0.37400 0.37499 Eigenvalues --- 0.54102 0.61487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.11236174D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91552 0.10848 -0.01096 -0.01490 0.00185 Iteration 1 RMS(Cart)= 0.00035054 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05404 0.00001 0.00001 0.00001 0.00002 2.05405 R2 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R3 2.93060 0.00000 0.00000 0.00000 0.00000 2.93060 R4 2.85031 -0.00001 -0.00003 0.00003 -0.00001 2.85030 R5 2.05407 0.00000 0.00001 -0.00002 -0.00001 2.05406 R6 2.05024 0.00000 0.00000 0.00000 0.00001 2.05025 R7 2.85032 -0.00001 -0.00004 0.00002 -0.00002 2.85030 R8 2.03490 0.00000 0.00000 0.00001 0.00001 2.03490 R9 2.48622 0.00001 0.00000 0.00002 0.00002 2.48624 R10 2.03490 0.00000 0.00001 0.00000 0.00001 2.03490 R11 2.48624 0.00000 0.00000 0.00001 0.00000 2.48624 R12 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R13 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.87554 0.00000 -0.00001 0.00000 0.00000 1.87554 A2 1.89174 0.00000 0.00003 -0.00001 0.00002 1.89177 A3 1.90748 0.00000 0.00002 0.00001 0.00003 1.90751 A4 1.91203 0.00000 -0.00001 0.00000 -0.00001 1.91202 A5 1.91959 0.00000 -0.00003 0.00000 -0.00003 1.91956 A6 1.95552 0.00000 0.00000 -0.00001 -0.00001 1.95551 A7 1.89177 0.00000 0.00003 -0.00004 -0.00002 1.89175 A8 1.91200 0.00000 0.00001 0.00002 0.00002 1.91202 A9 1.95551 0.00001 0.00002 -0.00001 0.00000 1.95552 A10 1.87554 0.00000 0.00000 0.00001 0.00001 1.87554 A11 1.90753 0.00000 -0.00004 0.00003 -0.00002 1.90751 A12 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A13 2.01270 0.00000 -0.00002 0.00002 0.00000 2.01270 A14 2.18122 0.00000 0.00001 0.00000 0.00001 2.18123 A15 2.08926 0.00000 0.00001 -0.00001 0.00000 2.08926 A16 2.01272 -0.00001 -0.00001 -0.00002 -0.00003 2.01269 A17 2.18119 0.00001 0.00000 0.00004 0.00004 2.18124 A18 2.08927 0.00000 0.00001 -0.00002 -0.00002 2.08926 A19 2.12688 0.00000 0.00000 0.00001 0.00001 2.12690 A20 2.12649 0.00000 0.00001 -0.00002 -0.00001 2.12648 A21 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02980 A22 2.12650 0.00000 0.00000 -0.00001 -0.00002 2.12648 A23 2.12688 0.00000 0.00001 0.00000 0.00001 2.12690 A24 2.02980 0.00000 -0.00001 0.00002 0.00000 2.02980 D1 0.95088 0.00000 0.00008 -0.00025 -0.00017 0.95070 D2 -1.09071 0.00000 0.00006 -0.00025 -0.00019 -1.09090 D3 3.05716 0.00000 0.00005 -0.00025 -0.00021 3.05695 D4 -1.09072 0.00000 0.00007 -0.00026 -0.00018 -1.09090 D5 -3.13231 0.00000 0.00006 -0.00026 -0.00019 -3.13250 D6 1.01557 0.00000 0.00004 -0.00026 -0.00021 1.01535 D7 3.05709 0.00000 0.00012 -0.00026 -0.00013 3.05696 D8 1.01550 0.00000 0.00011 -0.00025 -0.00015 1.01536 D9 -1.11981 0.00000 0.00009 -0.00026 -0.00016 -1.11998 D10 1.11847 0.00000 -0.00011 -0.00049 -0.00060 1.11787 D11 -2.02255 0.00000 -0.00006 -0.00019 -0.00026 -2.02281 D12 -3.10966 0.00000 -0.00012 -0.00048 -0.00060 -3.11026 D13 0.03250 0.00000 -0.00008 -0.00018 -0.00026 0.03224 D14 -0.97860 -0.00001 -0.00016 -0.00048 -0.00064 -0.97923 D15 2.16357 0.00000 -0.00011 -0.00018 -0.00030 2.16327 D16 -0.97894 0.00000 0.00003 -0.00020 -0.00017 -0.97911 D17 2.16360 0.00000 0.00000 -0.00045 -0.00045 2.16315 D18 1.11819 0.00000 0.00004 -0.00024 -0.00020 1.11799 D19 -2.02246 0.00000 0.00001 -0.00049 -0.00048 -2.02294 D20 -3.10994 0.00000 0.00001 -0.00021 -0.00020 -3.11014 D21 0.03260 0.00000 -0.00002 -0.00046 -0.00049 0.03211 D22 -0.00566 0.00000 -0.00001 -0.00014 -0.00015 -0.00581 D23 3.13902 -0.00001 -0.00003 -0.00029 -0.00033 3.13870 D24 3.13652 0.00000 0.00004 0.00017 0.00021 3.13673 D25 -0.00198 0.00000 0.00001 0.00002 0.00003 -0.00195 D26 3.13867 0.00000 0.00012 0.00005 0.00018 3.13885 D27 -0.00602 0.00001 0.00015 0.00016 0.00031 -0.00571 D28 -0.00194 0.00000 0.00009 -0.00020 -0.00012 -0.00205 D29 3.13655 0.00000 0.00012 -0.00010 0.00002 3.13657 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-9.101300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.087 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0849 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0733 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4606 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.389 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2907 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.551 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9842 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.043 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3905 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5495 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.0426 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4603 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.2933 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9825 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.3193 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.9747 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.706 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.3203 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.9732 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.7065 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8615 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8389 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8394 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8615 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2989 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 54.4814 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -62.4931 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 175.1624 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.4935 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.4679 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.1876 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 175.1584 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.184 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -64.1605 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 64.0836 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -115.8837 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -178.1705 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 1.8622 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -56.0694 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 123.9633 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -56.089 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 123.9652 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 64.0674 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -115.8785 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -178.1866 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 1.8676 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -0.3245 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.8527 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.7096 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.1132 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.8326 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -0.3451 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.1111 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.7112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245063 1.657677 0.331797 2 1 0 0.107163 2.332485 -0.444111 3 1 0 -1.328598 1.639093 0.279796 4 6 0 0.198931 2.219552 1.707360 5 1 0 -0.157215 3.243117 1.790836 6 1 0 1.282446 2.246917 1.755749 7 6 0 0.306883 0.276840 0.079480 8 1 0 1.378455 0.190769 0.141685 9 6 0 -0.347872 1.406545 2.854124 10 1 0 -1.419008 1.297468 2.871785 11 6 0 -0.417263 -0.785047 -0.201493 12 1 0 -1.488851 -0.739585 -0.267618 13 1 0 0.029539 -1.745430 -0.374621 14 6 0 0.380108 0.846780 3.796286 15 1 0 -0.063102 0.279684 4.592472 16 1 0 1.451414 0.929599 3.809835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086951 0.000000 3 H 1.084942 1.751069 0.000000 4 C 1.550809 2.156386 2.169842 0.000000 5 H 2.156416 2.427784 2.495651 1.086965 0.000000 6 H 2.169822 2.495595 3.060300 1.084941 1.751077 7 C 1.508316 2.130660 2.137910 2.536883 3.455853 8 H 2.196308 2.558571 3.073248 2.821095 3.794049 9 C 2.536882 3.455832 2.764610 1.508324 2.130710 10 H 2.821247 3.794156 2.615968 2.196326 2.558539 11 C 2.506182 3.170629 2.634127 3.612620 4.501455 12 H 2.766437 3.466414 2.446110 3.937719 4.676794 13 H 3.486484 4.079246 3.705104 4.481565 5.441478 14 C 3.612628 4.501420 3.989128 2.506180 3.170643 15 H 4.481666 5.441521 4.695599 3.486491 4.079210 16 H 3.937623 4.676660 4.548959 2.766422 3.466469 6 7 8 9 10 6 H 0.000000 7 C 2.764562 0.000000 8 H 2.615753 1.076821 0.000000 9 C 2.137894 3.066527 3.437389 0.000000 10 H 3.073247 3.437637 4.062515 1.076820 0.000000 11 C 3.989061 1.315651 2.072339 3.760942 3.845179 12 H 4.548988 2.092429 3.042126 3.956385 3.743036 13 H 4.695433 2.091102 2.415577 4.527934 4.679388 14 C 2.634082 3.760962 3.844887 1.315660 2.072352 15 H 3.705064 4.528133 4.679262 2.091115 2.415602 16 H 2.446047 3.956209 3.742528 2.092437 3.042136 11 12 13 14 15 11 C 0.000000 12 H 1.074588 0.000000 13 H 1.073286 1.824468 0.000000 14 C 4.391001 4.746038 4.923304 0.000000 15 H 4.923533 5.166444 5.364857 1.073287 0.000000 16 H 4.745810 5.296882 5.165964 1.074588 1.824464 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 -0.760720 1.074484 0.150210 2 1 0 -1.188594 1.991512 -0.246583 3 1 0 -0.918839 1.079282 1.223557 4 6 0 0.760705 1.074478 -0.150242 5 1 0 1.188599 1.991557 0.246454 6 1 0 0.918795 1.079175 -1.223592 7 6 0 -1.459926 -0.110111 -0.468550 8 1 0 -1.332894 -0.215645 -1.532631 9 6 0 1.459903 -0.110106 0.468567 10 1 0 1.333146 -0.215431 1.532701 11 6 0 -2.187156 -0.985746 0.191251 12 1 0 -2.333073 -0.916336 1.253621 13 1 0 -2.665291 -1.810671 -0.301525 14 6 0 2.187156 -0.985740 -0.191229 15 1 0 2.665556 -1.810484 0.301595 16 1 0 2.332822 -0.916512 -1.253645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7459923 2.1860399 1.7836363 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52384 -0.49998 -0.47376 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19678 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33118 0.35707 0.36485 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38906 0.44021 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90496 0.93241 Alpha virt. eigenvalues -- 0.94759 0.94785 1.01700 1.02380 1.05184 Alpha virt. eigenvalues -- 1.08796 1.09197 1.12181 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19762 1.23009 1.27925 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37258 1.40327 1.40431 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48697 1.62135 1.62819 1.65839 Alpha virt. eigenvalues -- 1.72974 1.76955 1.97848 2.18683 2.25550 Alpha virt. eigenvalues -- 2.49059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458634 0.387697 0.391221 0.248424 -0.045024 -0.041201 2 H 0.387697 0.503818 -0.023225 -0.045027 -0.001408 -0.001295 3 H 0.391221 -0.023225 0.501005 -0.041197 -0.001295 0.002908 4 C 0.248424 -0.045027 -0.041197 5.458617 0.387704 0.391221 5 H -0.045024 -0.001408 -0.001295 0.387704 0.503800 -0.023225 6 H -0.041201 -0.001295 0.002908 0.391221 -0.023225 0.501011 7 C 0.267079 -0.048821 -0.050524 -0.090287 0.003922 -0.001257 8 H -0.041260 -0.000152 0.002267 -0.000406 -0.000024 0.001946 9 C -0.090293 0.003923 -0.001257 0.267079 -0.048812 -0.050529 10 H -0.000405 -0.000024 0.001945 -0.041257 -0.000153 0.002267 11 C -0.078348 0.000531 0.001954 0.000848 -0.000049 0.000080 12 H -0.001964 0.000080 0.002358 0.000001 0.000000 0.000004 13 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 14 C 0.000850 -0.000049 0.000080 -0.078348 0.000530 0.001955 15 H -0.000071 0.000001 0.000001 0.002631 -0.000064 0.000056 16 H 0.000001 0.000000 0.000004 -0.001964 0.000080 0.002358 7 8 9 10 11 12 1 C 0.267079 -0.041260 -0.090293 -0.000405 -0.078348 -0.001964 2 H -0.048821 -0.000152 0.003923 -0.000024 0.000531 0.000080 3 H -0.050524 0.002267 -0.001257 0.001945 0.001954 0.002358 4 C -0.090287 -0.000406 0.267079 -0.041257 0.000848 0.000001 5 H 0.003922 -0.000024 -0.048812 -0.000153 -0.000049 0.000000 6 H -0.001257 0.001946 -0.050529 0.002267 0.000080 0.000004 7 C 5.266732 0.398152 0.001766 0.000186 0.549010 -0.055071 8 H 0.398152 0.461010 0.000186 0.000019 -0.040204 0.002328 9 C 0.001766 0.000186 5.266733 0.398150 0.000695 0.000027 10 H 0.000186 0.000019 0.398150 0.461005 0.000060 0.000028 11 C 0.549010 -0.040204 0.000695 0.000060 5.187667 0.399980 12 H -0.055071 0.002328 0.000027 0.000028 0.399980 0.472005 13 H -0.051145 -0.002165 0.000006 0.000001 0.396374 -0.021818 14 C 0.000695 0.000060 0.549009 -0.040203 -0.000064 0.000000 15 H 0.000006 0.000001 -0.051143 -0.002165 0.000004 0.000000 16 H 0.000027 0.000028 -0.055070 0.002328 0.000000 0.000000 13 14 15 16 1 C 0.002631 0.000850 -0.000071 0.000001 2 H -0.000064 -0.000049 0.000001 0.000000 3 H 0.000056 0.000080 0.000001 0.000004 4 C -0.000071 -0.078348 0.002631 -0.001964 5 H 0.000001 0.000530 -0.000064 0.000080 6 H 0.000001 0.001955 0.000056 0.002358 7 C -0.051145 0.000695 0.000006 0.000027 8 H -0.002165 0.000060 0.000001 0.000028 9 C 0.000006 0.549009 -0.051143 -0.055070 10 H 0.000001 -0.040203 -0.002165 0.002328 11 C 0.396374 -0.000064 0.000004 0.000000 12 H -0.021818 0.000000 0.000000 0.000000 13 H 0.467184 0.000004 0.000000 0.000000 14 C 0.000004 5.187670 0.396372 0.399979 15 H 0.000000 0.396372 0.467184 -0.021818 16 H 0.000000 0.399979 -0.021818 0.472005 Mulliken charges: 1 1 C -0.457970 2 H 0.224016 3 H 0.213697 4 C -0.457968 5 H 0.224016 6 H 0.213700 7 C -0.190469 8 H 0.218214 9 C -0.190470 10 H 0.218217 11 C -0.418540 12 H 0.202042 13 H 0.209006 14 C -0.418541 15 H 0.209005 16 H 0.202042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020256 4 C -0.020252 7 C 0.027745 9 C 0.027747 11 C -0.007492 14 C -0.007493 Electronic spatial extent (au): = 735.9023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7335 YY= -38.3915 ZZ= -36.3687 XY= 0.0000 XZ= -0.6217 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9023 YY= 0.4397 ZZ= 2.4626 XY= 0.0000 XZ= -0.6217 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= 1.2407 ZZZ= 0.0003 XYY= -0.0001 XXY= -8.2200 XXZ= 0.0030 XZZ= 0.0007 YZZ= -0.8672 YYZ= -0.0007 XYZ= -0.3123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3256 YYYY= -250.2443 ZZZZ= -92.9438 XXXY= -0.0056 XXXZ= -8.4803 YYYX= 0.0037 YYYZ= 0.0012 ZZZX= -3.2561 ZZZY= 0.0016 XXYY= -136.6865 XXZZ= -121.0550 YYZZ= -59.6603 XXYZ= -0.0008 YYXZ= 3.8755 ZZXY= -0.0006 N-N= 2.187340566331D+02 E-N=-9.757190706874D+02 KE= 2.312792851558D+02 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RHF|3-21G|C6H10|SDS111|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.24 50626721,1.6576768613,0.3317970224|H,0.1071633369,2.3324847097,-0.4441 107909|H,-1.3285981431,1.6390930495,0.2797960774|C,0.1989307442,2.2195 515951,1.7073601884|H,-0.1572149494,3.2431165555,1.7908361824|H,1.2824 461457,2.2469166758,1.7557489676|C,0.3068832345,0.2768399602,0.0794804 067|H,1.3784546345,0.190768699,0.1416850701|C,-0.3478723132,1.40654500 57,2.8541243769|H,-1.4190084673,1.2974684672,2.8717848601|C,-0.4172631 504,-0.7850468962,-0.2014925169|H,-1.4888508398,-0.739584911,-0.267618 0426|H,0.0295391097,-1.7454304623,-0.3746210849|C,0.3801079981,0.84677 95759,3.7962861552|H,-0.0631016289,0.2796842119,4.5924722968|H,1.45141 44304,0.9295994426,3.8098348312||Version=EM64W-G09RevD.01|State=1-A|HF =-231.691667|RMSD=5.638e-009|RMSF=6.867e-006|Dipole=-0.0003312,0.13863 05,-0.0564229|Quadrupole=1.8823032,-0.0344279,-1.8478753,0.0313898,0.0 688795,-0.8864777|PG=C01 [X(C6H10)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 13:29:39 2014.