Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4128. 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 24-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.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; ---------- GAUCHE_OPT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.55499 0.17182 -0.44912 H -8.16641 -0.66591 -0.71231 H -7.98306 1.00052 0.07521 C -6.24028 0.18687 -0.77758 H -5.81221 -0.64182 -1.30191 C -5.36029 1.39258 -0.39878 H -5.78836 2.22127 0.12555 C -4.04558 1.40762 -0.72724 H -3.45179 2.27101 -0.51074 C -3.40328 0.18636 -1.41102 H -3.99707 -0.67703 -1.62752 C -2.08857 0.2014 -1.73948 H -1.48971 1.06191 -1.5255 H -1.6479 -0.65014 -2.21443 H -5.09648 2.33068 -0.92934 H -4.10055 2.49004 -0.9163 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(6,15) 1.1096 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.54 estimate D2E/DX2 ! ! R11 R(8,16) 1.1002 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.3552 estimate D2E/DX2 ! ! R14 R(12,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(4,6,15) 132.858 estimate D2E/DX2 ! ! A10 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A11 A(7,6,15) 71.0124 estimate D2E/DX2 ! ! A12 A(8,6,15) 69.1491 estimate D2E/DX2 ! ! A13 A(6,8,9) 119.8865 estimate D2E/DX2 ! ! A14 A(6,8,10) 120.2269 estimate D2E/DX2 ! ! A15 A(6,8,16) 90.2352 estimate D2E/DX2 ! ! A16 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! A17 A(9,8,16) 42.9979 estimate D2E/DX2 ! ! A18 A(10,8,16) 136.4491 estimate D2E/DX2 ! ! A19 A(8,10,11) 119.8865 estimate D2E/DX2 ! ! A20 A(8,10,12) 120.2269 estimate D2E/DX2 ! ! A21 A(11,10,12) 119.8865 estimate D2E/DX2 ! ! A22 A(10,12,13) 120.2269 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.8865 estimate D2E/DX2 ! ! A24 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(1,4,6,15) -91.2227 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(5,4,6,15) 88.7773 estimate D2E/DX2 ! ! D11 D(4,6,8,9) 176.55 estimate D2E/DX2 ! ! D12 D(4,6,8,10) -3.45 estimate D2E/DX2 ! ! D13 D(4,6,8,16) 143.8179 estimate D2E/DX2 ! ! D14 D(7,6,8,9) -3.45 estimate D2E/DX2 ! ! D15 D(7,6,8,10) 176.55 estimate D2E/DX2 ! ! D16 D(7,6,8,16) -36.1821 estimate D2E/DX2 ! ! D17 D(15,6,8,9) 48.2 estimate D2E/DX2 ! ! D18 D(15,6,8,10) -131.8 estimate D2E/DX2 ! ! D19 D(15,6,8,16) 15.4678 estimate D2E/DX2 ! ! D20 D(6,8,10,11) 0.0 estimate D2E/DX2 ! ! D21 D(6,8,10,12) 180.0 estimate D2E/DX2 ! ! D22 D(9,8,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(9,8,10,12) 0.0 estimate D2E/DX2 ! ! D24 D(16,8,10,11) -128.3003 estimate D2E/DX2 ! ! D25 D(16,8,10,12) 51.6997 estimate D2E/DX2 ! ! D26 D(8,10,12,13) 0.0 estimate D2E/DX2 ! ! D27 D(8,10,12,14) 180.0 estimate D2E/DX2 ! ! D28 D(11,10,12,13) 180.0 estimate D2E/DX2 ! ! D29 D(11,10,12,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.554989 0.171824 -0.449119 2 1 0 -8.166412 -0.665906 -0.712312 3 1 0 -7.983063 1.000516 0.075210 4 6 0 -6.240282 0.186871 -0.777579 5 1 0 -5.812207 -0.641821 -1.301907 6 6 0 -5.360289 1.392576 -0.398778 7 1 0 -5.788364 2.221269 0.125551 8 6 0 -4.045582 1.407624 -0.727238 9 1 0 -3.451789 2.271011 -0.510736 10 6 0 -3.403281 0.186357 -1.411019 11 1 0 -3.997074 -0.677030 -1.627521 12 6 0 -2.088574 0.201405 -1.739479 13 1 0 -1.489706 1.061910 -1.525497 14 1 0 -1.647901 -0.650142 -2.214426 15 1 0 -5.096481 2.330677 -0.929339 16 1 0 -4.100551 2.490040 -0.916301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 2.766123 3.833133 2.511867 2.271265 3.199295 8 C 3.731017 4.613132 4.038987 2.511867 2.766123 9 H 4.609407 5.558217 4.742355 3.491494 3.831725 10 C 4.261706 4.888963 4.883251 2.906857 2.549649 11 H 3.842908 4.268620 4.647748 2.549649 1.844444 12 C 5.616724 6.224742 6.219058 4.261706 3.842908 13 H 6.224026 6.944424 6.688028 4.888051 4.651527 14 H 6.219777 6.689364 6.935517 4.884167 4.263122 15 H 3.306890 4.295473 3.333287 2.434587 3.080068 16 H 4.186350 5.151003 4.275006 3.146788 3.589849 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.103938 2.422172 1.070000 0.000000 10 C 2.511867 3.491494 1.540000 2.271265 0.000000 11 H 2.766123 3.831725 2.271265 3.199295 1.070000 12 C 3.731017 4.609407 2.511867 2.766123 1.355200 13 H 4.044781 4.748529 2.699859 2.518221 2.107479 14 H 4.609892 5.555531 3.492135 3.832716 2.103938 15 H 1.109560 1.266279 1.413245 1.698176 2.774356 16 H 1.749056 2.001601 1.100178 0.795832 2.457211 11 12 13 14 15 11 H 0.000000 12 C 2.103938 0.000000 13 H 3.053066 1.070000 0.000000 14 H 2.421527 1.070000 1.852234 0.000000 15 H 3.277569 3.773279 3.869626 4.735973 0.000000 16 H 3.247595 3.156505 3.037628 4.190628 1.008684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819111 -0.483413 0.002874 2 1 0 3.362818 -1.401215 0.086063 3 1 0 3.347096 0.441985 -0.095973 4 6 0 1.464061 -0.489009 0.022277 5 1 0 0.936075 -1.414406 0.121124 6 6 0 0.681529 0.831941 -0.097452 7 1 0 1.209514 1.757338 -0.196300 8 6 0 -0.673521 0.826344 -0.078050 9 1 0 -1.210962 1.751158 -0.105914 10 6 0 -1.442491 -0.506487 -0.016035 11 1 0 -0.905050 -1.431301 0.011830 12 6 0 -2.797541 -0.512083 0.003368 13 1 0 -3.340469 0.409526 -0.024296 14 1 0 -3.326308 -1.441300 0.046500 15 1 0 0.294344 1.550547 0.654091 16 1 0 -0.673946 1.773908 0.480980 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1891935 1.6723411 1.4440773 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 217.8102113242 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= 5.52D-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=4722683. 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) = -231.215230274 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.9985 ********************************************************************** 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 -- -11.20140 -11.19043 -11.18655 -11.15445 -11.15215 Alpha occ. eigenvalues -- -11.14846 -1.21950 -1.03548 -1.02707 -0.89382 Alpha occ. eigenvalues -- -0.82845 -0.75721 -0.68896 -0.66603 -0.61627 Alpha occ. eigenvalues -- -0.56399 -0.55742 -0.55214 -0.51145 -0.48863 Alpha occ. eigenvalues -- -0.39366 -0.35445 -0.21047 Alpha virt. eigenvalues -- 0.11962 0.20057 0.21560 0.25130 0.28268 Alpha virt. eigenvalues -- 0.30331 0.32517 0.33881 0.35748 0.36550 Alpha virt. eigenvalues -- 0.43471 0.45813 0.47721 0.53522 0.58071 Alpha virt. eigenvalues -- 0.59040 0.64893 0.81079 0.89892 0.94764 Alpha virt. eigenvalues -- 0.95392 0.99035 0.99670 1.03240 1.05998 Alpha virt. eigenvalues -- 1.09173 1.09872 1.10570 1.13344 1.14432 Alpha virt. eigenvalues -- 1.17233 1.21847 1.31569 1.33275 1.34432 Alpha virt. eigenvalues -- 1.35723 1.38321 1.42178 1.44659 1.48129 Alpha virt. eigenvalues -- 1.52486 1.60961 1.61471 1.65948 1.73065 Alpha virt. eigenvalues -- 1.75437 1.80549 1.90075 2.04260 2.08062 Alpha virt. eigenvalues -- 2.35610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225078 0.395929 0.402231 0.541347 -0.035409 -0.093373 2 H 0.395929 0.468587 -0.019178 -0.052171 -0.001143 0.002664 3 H 0.402231 -0.019178 0.465873 -0.056029 0.001970 -0.001112 4 C 0.541347 -0.052171 -0.056029 5.085862 0.396795 0.383946 5 H -0.035409 -0.001143 0.001970 0.396795 0.440865 -0.037114 6 C -0.093373 0.002664 -0.001112 0.383946 -0.037114 5.871994 7 H -0.001053 0.000039 0.002716 -0.009347 0.000984 0.374967 8 C 0.003892 -0.000060 0.000227 -0.073830 0.001075 -0.167177 9 H -0.000056 0.000000 -0.000007 0.001748 -0.000030 0.012725 10 C 0.000293 -0.000001 -0.000003 -0.010312 -0.001490 -0.050037 11 H 0.000068 -0.000012 0.000000 -0.001666 0.004049 0.002194 12 C -0.000004 0.000000 0.000000 0.000327 0.000082 0.002539 13 H 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000262 14 H 0.000000 0.000000 0.000000 -0.000001 -0.000007 -0.000047 15 H -0.002985 -0.000012 -0.000306 -0.013393 0.000095 0.489224 16 H 0.000113 0.000002 0.000027 0.002472 0.000039 -0.293518 7 8 9 10 11 12 1 C -0.001053 0.003892 -0.000056 0.000293 0.000068 -0.000004 2 H 0.000039 -0.000060 0.000000 -0.000001 -0.000012 0.000000 3 H 0.002716 0.000227 -0.000007 -0.000003 0.000000 0.000000 4 C -0.009347 -0.073830 0.001748 -0.010312 -0.001666 0.000327 5 H 0.000984 0.001075 -0.000030 -0.001490 0.004049 0.000082 6 C 0.374967 -0.167177 0.012725 -0.050037 0.002194 0.002539 7 H 0.553285 -0.033453 -0.013482 0.000862 -0.000141 -0.000018 8 C -0.033453 6.079586 0.300013 0.355635 -0.035593 -0.104951 9 H -0.013482 0.300013 0.685429 -0.001691 0.001373 -0.003543 10 C 0.000862 0.355635 -0.001691 5.065477 0.393277 0.538332 11 H -0.000141 -0.035593 0.001373 0.393277 0.421656 -0.034203 12 C -0.000018 -0.104951 -0.003543 0.538332 -0.034203 5.242721 13 H -0.000006 -0.002052 0.002731 -0.056179 0.001878 0.403219 14 H 0.000000 0.002992 0.000102 -0.052123 -0.000919 0.395798 15 H -0.162531 -0.336166 0.065766 0.007069 0.000699 -0.000300 16 H 0.061385 0.443787 -0.304360 -0.024971 -0.000974 -0.000250 13 14 15 16 1 C 0.000000 0.000000 -0.002985 0.000113 2 H 0.000000 0.000000 -0.000012 0.000002 3 H 0.000000 0.000000 -0.000306 0.000027 4 C -0.000005 -0.000001 -0.013393 0.002472 5 H 0.000000 -0.000007 0.000095 0.000039 6 C 0.000262 -0.000047 0.489224 -0.293518 7 H -0.000006 0.000000 -0.162531 0.061385 8 C -0.002052 0.002992 -0.336166 0.443787 9 H 0.002731 0.000102 0.065766 -0.304360 10 C -0.056179 -0.052123 0.007069 -0.024971 11 H 0.001878 -0.000919 0.000699 -0.000974 12 C 0.403219 0.395798 -0.000300 -0.000250 13 H 0.471060 -0.018498 0.000048 -0.000754 14 H -0.018498 0.463296 0.000012 -0.000067 15 H 0.000048 0.000012 1.016226 -0.328756 16 H -0.000754 -0.000067 -0.328756 1.316704 Mulliken charges: 1 1 C -0.436071 2 H 0.205356 3 H 0.203590 4 C -0.195744 5 H 0.229239 6 C -0.498137 7 H 0.225795 8 C -0.433925 9 H 0.253281 10 C -0.164139 11 H 0.248314 12 C -0.439748 13 H 0.198297 14 H 0.209461 15 H 0.265309 16 H 0.129121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027125 4 C 0.033495 6 C -0.007033 8 C -0.051523 10 C 0.084175 12 C -0.031990 Electronic spatial extent (au): = 839.5388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7335 Y= 1.6284 Z= 1.4105 Tot= 2.2758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9794 YY= -30.1702 ZZ= -46.5260 XY= -1.3845 XZ= -0.7695 YZ= 1.8698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7542 YY= 9.0550 ZZ= -7.3008 XY= -1.3845 XZ= -0.7695 YZ= 1.8698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3452 YYY= 9.7711 ZZZ= 1.3032 XYY= -3.4336 XXY= 1.8137 XXZ= 1.6265 XZZ= 0.0562 YZZ= -0.6304 YYZ= 4.3852 XYZ= -1.3223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.8432 YYYY= -158.9025 ZZZZ= -54.6522 XXXY= -1.8685 XXXZ= -2.6347 YYYX= -5.6473 YYYZ= 5.8374 ZZZX= -0.9411 ZZZY= 1.8300 XXYY= -165.7707 XXZZ= -190.6192 YYZZ= -46.8468 XXYZ= -0.8905 YYXZ= -0.8432 ZZXY= -0.3548 N-N= 2.178102113242D+02 E-N=-9.728179340452D+02 KE= 2.315639480249D+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 0.043335922 -0.005369686 -0.012863580 2 1 -0.003879349 0.000297529 0.001922459 3 1 -0.004786411 -0.001499184 0.001368731 4 6 -0.036367067 0.056213021 0.017544900 5 1 -0.000475120 0.003792973 0.002076202 6 6 -0.181673143 0.014216132 0.014088905 7 1 -0.014267213 -0.025255504 0.079986888 8 6 0.204661142 -0.089169199 -0.010880240 9 1 0.107553910 -0.031176045 0.110382614 10 6 0.051554345 0.068333175 -0.004042897 11 1 -0.001266335 0.006628367 0.004410421 12 6 -0.041252062 -0.009569141 0.005897841 13 1 0.005221448 -0.001905046 -0.000478396 14 1 0.004583165 0.001122869 -0.001219838 15 1 -0.168940201 -0.024277993 -0.072260114 16 1 0.035996967 0.037617733 -0.135933897 ------------------------------------------------------------------- Cartesian Forces: Max 0.204661142 RMS 0.062430701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.363606978 RMS 0.060793370 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 0.01215 0.01215 0.02115 Eigenvalues --- 0.02564 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.03928 0.05451 0.08208 0.12233 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20258 0.20374 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.32647 Eigenvalues --- 0.33662 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53930 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.83044814D-01 EMin= 2.36824041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.08258414 RMS(Int)= 0.00331335 Iteration 2 RMS(Cart)= 0.00329602 RMS(Int)= 0.00091964 Iteration 3 RMS(Cart)= 0.00001048 RMS(Int)= 0.00091961 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00091961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00151 0.00000 0.00094 0.00094 2.02295 R2 2.02201 0.00142 0.00000 0.00089 0.00089 2.02289 R3 2.56096 -0.03588 0.00000 -0.01828 -0.01828 2.54268 R4 2.02201 -0.00415 0.00000 -0.00258 -0.00258 2.01943 R5 2.91018 -0.04307 0.00000 -0.03028 -0.03028 2.87990 R6 2.02201 0.02534 0.00000 0.01576 0.01576 2.03777 R7 2.56096 0.36361 0.00000 0.18521 0.18521 2.74617 R8 2.09676 -0.02614 0.00000 -0.01731 -0.01731 2.07945 R9 2.02201 0.05687 0.00000 0.03537 0.03537 2.05738 R10 2.91018 -0.04541 0.00000 -0.03193 -0.03193 2.87825 R11 2.07903 0.05857 0.00000 0.03824 0.03824 2.11727 R12 2.02201 -0.00554 0.00000 -0.00344 -0.00344 2.01856 R13 2.56096 -0.03164 0.00000 -0.01612 -0.01612 2.54484 R14 2.02201 0.00129 0.00000 0.00081 0.00081 2.02281 R15 2.02201 0.00154 0.00000 0.00095 0.00095 2.02296 A1 2.09241 -0.00603 0.00000 -0.00522 -0.00522 2.08720 A2 2.09836 0.00208 0.00000 0.00180 0.00180 2.10015 A3 2.09241 0.00395 0.00000 0.00342 0.00342 2.09584 A4 2.09241 -0.00542 0.00000 -0.00411 -0.00411 2.08831 A5 2.09836 0.01350 0.00000 0.01052 0.01052 2.10888 A6 2.09241 -0.00809 0.00000 -0.00641 -0.00641 2.08600 A7 2.09241 -0.00412 0.00000 -0.00848 -0.00969 2.08273 A8 2.09836 -0.03791 0.00000 -0.02219 -0.02093 2.07742 A9 2.31881 -0.10185 0.00000 -0.09750 -0.10014 2.21867 A10 2.09241 0.04203 0.00000 0.03067 0.02916 2.12158 A11 1.23940 0.00403 0.00000 0.00471 0.00546 1.24487 A12 1.20688 0.13523 0.00000 0.13010 0.13338 1.34026 A13 2.09241 0.05032 0.00000 0.04031 0.03922 2.13164 A14 2.09836 -0.00796 0.00000 -0.00502 -0.00543 2.09293 A15 1.57490 0.09243 0.00000 0.08507 0.08594 1.66084 A16 2.09241 -0.04237 0.00000 -0.03528 -0.03515 2.05726 A17 0.75046 0.03506 0.00000 0.03788 0.04015 0.79061 A18 2.38149 -0.10087 0.00000 -0.09503 -0.09495 2.28654 A19 2.09241 -0.01721 0.00000 -0.01391 -0.01391 2.07851 A20 2.09836 0.02280 0.00000 0.01776 0.01776 2.11612 A21 2.09241 -0.00559 0.00000 -0.00385 -0.00385 2.08856 A22 2.09836 0.00393 0.00000 0.00340 0.00340 2.10176 A23 2.09241 0.00269 0.00000 0.00232 0.00232 2.09474 A24 2.09241 -0.00662 0.00000 -0.00573 -0.00573 2.08669 D1 0.00000 -0.00003 0.00000 -0.00006 -0.00006 -0.00006 D2 3.14159 0.00122 0.00000 0.00143 0.00143 -3.14017 D3 3.14159 -0.00131 0.00000 -0.00153 -0.00153 3.14006 D4 0.00000 -0.00006 0.00000 -0.00004 -0.00004 -0.00004 D5 0.00000 -0.00479 0.00000 -0.00238 -0.00188 -0.00188 D6 3.14159 -0.05386 0.00000 -0.06023 -0.05895 3.08264 D7 -1.59214 0.05365 0.00000 0.05657 0.05480 -1.53734 D8 3.14159 -0.00354 0.00000 -0.00089 -0.00040 3.14119 D9 0.00000 -0.05261 0.00000 -0.05874 -0.05747 -0.05747 D10 1.54946 0.05490 0.00000 0.05805 0.05628 1.60574 D11 3.08138 0.05261 0.00000 0.06158 0.06279 -3.13901 D12 -0.06021 0.00442 0.00000 0.00487 0.00550 -0.05472 D13 2.51010 -0.05143 0.00000 -0.04767 -0.04631 2.46379 D14 -0.06021 0.00354 0.00000 0.00373 0.00440 -0.05581 D15 3.08138 -0.04465 0.00000 -0.05298 -0.05289 3.02849 D16 -0.63150 -0.10050 0.00000 -0.10552 -0.10470 -0.73619 D17 0.84125 0.10986 0.00000 0.11645 0.11500 0.95624 D18 -2.30034 0.06167 0.00000 0.05973 0.05770 -2.24264 D19 0.26996 0.00582 0.00000 0.00720 0.00589 0.27586 D20 0.00000 0.02441 0.00000 0.02684 0.02612 0.02612 D21 3.14159 0.02488 0.00000 0.02740 0.02668 -3.11491 D22 3.14159 -0.02379 0.00000 -0.02987 -0.02876 3.11283 D23 0.00000 -0.02331 0.00000 -0.02931 -0.02820 -0.02820 D24 -2.23926 -0.00042 0.00000 0.00331 0.00292 -2.23635 D25 0.90233 0.00005 0.00000 0.00387 0.00348 0.90581 D26 0.00000 0.00107 0.00000 0.00121 0.00121 0.00121 D27 3.14159 0.00018 0.00000 0.00020 0.00020 -3.14140 D28 3.14159 0.00154 0.00000 0.00177 0.00177 -3.13982 D29 0.00000 0.00065 0.00000 0.00076 0.00076 0.00076 Item Value Threshold Converged? Maximum Force 0.363607 0.000450 NO RMS Force 0.060793 0.000300 NO Maximum Displacement 0.375499 0.001800 NO RMS Displacement 0.082161 0.001200 NO Predicted change in Energy=-1.649873D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.559585 0.144305 -0.427745 2 1 0 -8.150061 -0.704714 -0.704274 3 1 0 -8.004851 0.935834 0.138932 4 6 0 -6.265114 0.217889 -0.787436 5 1 0 -5.827257 -0.576868 -1.351904 6 6 0 -5.413518 1.420338 -0.398322 7 1 0 -5.858533 2.220768 0.170970 8 6 0 -4.001772 1.425729 -0.742945 9 1 0 -3.346532 2.256868 -0.487655 10 6 0 -3.380084 0.210343 -1.418364 11 1 0 -4.000171 -0.627095 -1.653293 12 6 0 -2.068538 0.174494 -1.721821 13 1 0 -1.435715 1.006230 -1.490384 14 1 0 -1.652126 -0.689832 -2.196714 15 1 0 -5.295187 2.359674 -0.959147 16 1 0 -3.967501 2.513214 -1.010386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070497 0.000000 3 H 1.070469 1.850266 0.000000 4 C 1.345528 2.100271 2.097686 0.000000 5 H 2.091679 2.414785 3.041838 1.068636 0.000000 6 C 2.496943 3.478235 2.690426 1.523977 2.251517 7 H 2.750224 3.817800 2.501752 2.257293 3.185418 8 C 3.794658 4.663538 4.128238 2.565848 2.777341 9 H 4.713419 5.647281 4.882384 3.572873 3.864063 10 C 4.295802 4.909168 4.933557 2.953223 2.571532 11 H 3.842714 4.257727 4.657497 2.567815 1.852458 12 C 5.641555 6.228429 6.267524 4.299559 3.850890 13 H 6.274862 6.973359 6.768543 4.943553 4.670227 14 H 6.222789 6.667139 6.960973 4.908124 4.261242 15 H 3.212125 4.195920 3.251981 2.357432 3.010089 16 H 4.342150 5.286073 4.484334 3.255342 3.622697 6 7 8 9 10 6 C 0.000000 7 H 1.078342 0.000000 8 C 1.453211 2.216955 0.000000 9 H 2.231635 2.597160 1.088717 0.000000 10 C 2.576709 3.565180 1.523106 2.248469 0.000000 11 H 2.786482 3.858985 2.245623 3.178553 1.068177 12 C 3.806924 4.704674 2.502236 2.737283 1.346671 13 H 4.145721 4.878168 2.705420 2.494150 2.102188 14 H 4.672804 5.636611 3.479925 3.804594 2.098090 15 H 1.100400 1.270362 1.609943 2.007518 2.915154 16 H 1.913104 2.248807 1.120412 0.851213 2.411373 11 12 13 14 15 11 H 0.000000 12 C 2.092474 0.000000 13 H 3.044787 1.070426 0.000000 14 H 2.410925 1.070505 1.849963 0.000000 15 H 3.328617 3.970888 4.124264 4.909476 0.000000 16 H 3.205610 3.095451 2.985187 4.126480 1.337516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.828714 -0.509323 -0.027187 2 1 0 3.348623 -1.440575 0.064619 3 1 0 3.383834 0.393096 -0.180112 4 6 0 1.485794 -0.470679 0.047100 5 1 0 0.938420 -1.375908 0.198507 6 6 0 0.733967 0.848448 -0.083922 7 1 0 1.289356 1.760126 -0.236265 8 6 0 -0.719142 0.836092 -0.071988 9 1 0 -1.306782 1.747922 -0.164448 10 6 0 -1.466966 -0.488939 -0.001945 11 1 0 -0.908886 -1.397477 0.062138 12 6 0 -2.812785 -0.533267 -0.020051 13 1 0 -3.384009 0.369626 -0.085632 14 1 0 -3.318337 -1.475530 0.030347 15 1 0 0.483152 1.552894 0.723375 16 1 0 -0.822868 1.771835 0.535423 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0173512 1.6375859 1.4165847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5798686353 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= 6.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000139 -0.000251 0.000366 Ang= 0.05 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=4722503. 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) = -231.359424691 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0004 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 0.036491022 -0.002038791 -0.011522450 2 1 -0.003780290 0.000675734 0.001319727 3 1 -0.004504367 -0.001806370 0.001723002 4 6 -0.032356600 0.038145534 0.016768898 5 1 -0.000246945 0.002736037 0.001029606 6 6 -0.060850002 0.049357728 -0.019954027 7 1 -0.004025206 -0.033004541 0.078418083 8 6 0.094674201 -0.032807807 0.004505605 9 1 0.070923476 -0.043034898 0.106890601 10 6 0.043067815 0.052542924 -0.001755414 11 1 -0.000750628 0.003602166 0.003002418 12 6 -0.035144408 -0.007186525 0.004384896 13 1 0.004974964 -0.001856967 -0.000194927 14 1 0.004345784 0.001245872 -0.001330941 15 1 -0.105993388 -0.026243989 -0.063460476 16 1 -0.006825426 -0.000326104 -0.119824600 ------------------------------------------------------------------- Cartesian Forces: Max 0.119824600 RMS 0.041537086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171186717 RMS 0.036752361 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.44D-01 DEPred=-1.65D-01 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1362D+00 Trust test= 8.74D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.605 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13548543 RMS(Int)= 0.02482865 Iteration 2 RMS(Cart)= 0.04029281 RMS(Int)= 0.00411110 Iteration 3 RMS(Cart)= 0.00054647 RMS(Int)= 0.00409664 Iteration 4 RMS(Cart)= 0.00001193 RMS(Int)= 0.00409664 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00409664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02295 0.00121 0.00188 0.00000 0.00188 2.02483 R2 2.02289 0.00145 0.00177 0.00000 0.00177 2.02467 R3 2.54268 -0.02923 -0.03655 0.00000 -0.03655 2.50613 R4 2.01943 -0.00268 -0.00516 0.00000 -0.00516 2.01427 R5 2.87990 -0.02968 -0.06056 0.00000 -0.06056 2.81934 R6 2.03777 0.01856 0.03153 0.00000 0.03153 2.06930 R7 2.74617 0.17119 0.37043 0.00000 0.37043 3.11660 R8 2.07945 -0.00146 -0.03462 0.00000 -0.03462 2.04484 R9 2.05738 0.03490 0.07074 0.00000 0.07074 2.12812 R10 2.87825 -0.03367 -0.06385 0.00000 -0.06385 2.81440 R11 2.11727 0.02808 0.07647 0.00000 0.07647 2.19375 R12 2.01856 -0.00305 -0.00689 0.00000 -0.00689 2.01167 R13 2.54484 -0.02559 -0.03223 0.00000 -0.03223 2.51261 R14 2.02281 0.00146 0.00161 0.00000 0.00161 2.02442 R15 2.02296 0.00127 0.00191 0.00000 0.00191 2.02487 A1 2.08720 -0.00586 -0.01044 0.00000 -0.01044 2.07676 A2 2.10015 0.00198 0.00359 0.00000 0.00359 2.10375 A3 2.09584 0.00388 0.00684 0.00000 0.00684 2.10267 A4 2.08831 -0.00373 -0.00822 0.00000 -0.00822 2.08009 A5 2.10888 0.00968 0.02104 0.00000 0.02104 2.12992 A6 2.08600 -0.00596 -0.01283 0.00000 -0.01283 2.07317 A7 2.08273 -0.00815 -0.01938 0.00000 -0.02459 2.05814 A8 2.07742 -0.01018 -0.04186 0.00000 -0.04085 2.03657 A9 2.21867 -0.07841 -0.20028 0.00000 -0.20982 2.00885 A10 2.12158 0.01623 0.05832 0.00000 0.05371 2.17528 A11 1.24487 0.01405 0.01093 0.00000 0.01294 1.25781 A12 1.34026 0.09034 0.26677 0.00000 0.28120 1.62146 A13 2.13164 0.01125 0.07844 0.00000 0.07381 2.20545 A14 2.09293 0.01743 -0.01086 0.00000 -0.01317 2.07975 A15 1.66084 0.04037 0.17188 0.00000 0.17420 1.83504 A16 2.05726 -0.03067 -0.07031 0.00000 -0.07109 1.98617 A17 0.79061 0.04603 0.08030 0.00000 0.08823 0.87883 A18 2.28654 -0.07278 -0.18989 0.00000 -0.18765 2.09889 A19 2.07851 -0.01257 -0.02782 0.00000 -0.02782 2.05069 A20 2.11612 0.01814 0.03552 0.00000 0.03552 2.15164 A21 2.08856 -0.00557 -0.00771 0.00000 -0.00771 2.08085 A22 2.10176 0.00356 0.00680 0.00000 0.00680 2.10856 A23 2.09474 0.00273 0.00465 0.00000 0.00465 2.09938 A24 2.08669 -0.00629 -0.01145 0.00000 -0.01145 2.07524 D1 -0.00006 -0.00041 -0.00012 0.00000 -0.00013 -0.00019 D2 -3.14017 0.00009 0.00285 0.00000 0.00286 -3.13731 D3 3.14006 -0.00122 -0.00306 0.00000 -0.00306 3.13700 D4 -0.00004 -0.00072 -0.00008 0.00000 -0.00008 -0.00012 D5 -0.00188 0.00255 -0.00377 0.00000 -0.00172 -0.00360 D6 3.08264 -0.03786 -0.11791 0.00000 -0.11029 2.97234 D7 -1.53734 0.03138 0.10959 0.00000 0.09993 -1.43741 D8 3.14119 0.00305 -0.00080 0.00000 0.00125 -3.14074 D9 -0.05747 -0.03736 -0.11494 0.00000 -0.10733 -0.16480 D10 1.60574 0.03188 0.11256 0.00000 0.10290 1.70864 D11 -3.13901 0.04473 0.12559 0.00000 0.13212 -3.00689 D12 -0.05472 0.00186 0.01100 0.00000 0.01404 -0.04067 D13 2.46379 -0.04563 -0.09262 0.00000 -0.08749 2.37629 D14 -0.05581 0.00254 0.00881 0.00000 0.01250 -0.04331 D15 3.02849 -0.04034 -0.10578 0.00000 -0.10558 2.92291 D16 -0.73619 -0.08782 -0.20939 0.00000 -0.20712 -0.94331 D17 0.95624 0.08944 0.22999 0.00000 0.22467 1.18091 D18 -2.24264 0.04656 0.11540 0.00000 0.10659 -2.13605 D19 0.27586 -0.00093 0.01179 0.00000 0.00506 0.28091 D20 0.02612 0.01377 0.05224 0.00000 0.04825 0.07437 D21 -3.11491 0.01413 0.05336 0.00000 0.04937 -3.06554 D22 3.11283 -0.02602 -0.05753 0.00000 -0.05103 3.06180 D23 -0.02820 -0.02565 -0.05640 0.00000 -0.04992 -0.07812 D24 -2.23635 0.01275 0.00583 0.00000 0.00333 -2.23302 D25 0.90581 0.01311 0.00695 0.00000 0.00445 0.91025 D26 0.00121 0.00116 0.00242 0.00000 0.00241 0.00362 D27 -3.14140 0.00055 0.00039 0.00000 0.00039 -3.14101 D28 -3.13982 0.00153 0.00355 0.00000 0.00355 -3.13627 D29 0.00076 0.00092 0.00152 0.00000 0.00152 0.00228 Item Value Threshold Converged? Maximum Force 0.171187 0.000450 NO RMS Force 0.036752 0.000300 NO Maximum Displacement 0.773202 0.001800 NO RMS Displacement 0.161491 0.001200 NO Predicted change in Energy=-8.814782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.560578 0.097935 -0.393065 2 1 0 -8.106484 -0.774243 -0.692039 3 1 0 -8.036814 0.815430 0.244362 4 6 0 -6.312710 0.284636 -0.801397 5 1 0 -5.857586 -0.444498 -1.431781 6 6 0 -5.520118 1.483619 -0.401276 7 1 0 -6.001187 2.223277 0.247229 8 6 0 -3.913731 1.467909 -0.774426 9 1 0 -3.144601 2.222162 -0.446164 10 6 0 -3.332710 0.263369 -1.429839 11 1 0 -4.000689 -0.521481 -1.696376 12 6 0 -2.035816 0.128458 -1.690100 13 1 0 -1.340443 0.900215 -1.428402 14 1 0 -1.669404 -0.759679 -2.164550 15 1 0 -5.704348 2.372892 -0.989623 16 1 0 -3.689324 2.527176 -1.193041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071492 0.000000 3 H 1.071407 1.846283 0.000000 4 C 1.326184 2.085859 2.085159 0.000000 5 H 2.067207 2.390291 3.024220 1.065907 0.000000 6 C 2.466508 3.445544 2.682739 1.491932 2.212117 7 H 2.712702 3.781485 2.475039 2.225981 3.155427 8 C 3.914301 4.755335 4.296914 2.675063 2.804993 9 H 4.900613 5.801653 5.137068 3.730565 3.929733 10 C 4.356275 4.940638 5.023576 3.045619 2.622227 11 H 3.841237 4.234399 4.673767 2.606963 1.877233 12 C 5.675053 6.218039 6.342402 4.371043 3.873104 13 H 6.356544 7.008948 6.902660 5.049308 4.713050 14 H 6.211247 6.603370 6.987684 4.950664 4.263468 15 H 2.996147 3.970299 3.064116 2.183196 2.855988 16 H 4.639804 5.537299 4.888443 3.473403 3.686354 6 7 8 9 10 6 C 0.000000 7 H 1.095025 0.000000 8 C 1.649232 2.443733 0.000000 9 H 2.488079 2.939537 1.126151 0.000000 10 C 2.707712 3.711410 1.489318 2.199971 0.000000 11 H 2.829554 3.913220 2.194362 3.134246 1.064531 12 C 3.954477 4.885252 2.481765 2.675889 1.329614 13 H 4.343389 5.126477 2.715101 2.442811 2.091579 14 H 4.792652 5.786108 3.454214 3.744387 2.086388 15 H 1.082080 1.280743 2.017823 2.621139 3.204456 16 H 2.251158 2.740702 1.160881 0.973438 2.303925 11 12 13 14 15 11 H 0.000000 12 C 2.069586 0.000000 13 H 3.028190 1.071278 0.000000 14 H 2.389731 1.071516 1.845366 0.000000 15 H 3.432105 4.357325 4.626550 5.241585 0.000000 16 H 3.105576 2.955504 2.866991 3.978356 2.031134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.837985 -0.561804 -0.079950 2 1 0 3.308157 -1.518643 0.027252 3 1 0 3.440738 0.287768 -0.330606 4 6 0 1.529224 -0.431321 0.090007 5 1 0 0.948695 -1.291073 0.334894 6 6 0 0.839378 0.883421 -0.056362 7 1 0 1.449192 1.757154 -0.308947 8 6 0 -0.809652 0.858113 -0.061591 9 1 0 -1.490077 1.727967 -0.282021 10 6 0 -1.515622 -0.450444 0.024154 11 1 0 -0.919739 -1.322645 0.156126 12 6 0 -2.837013 -0.573301 -0.057727 13 1 0 -3.460597 0.286833 -0.195380 14 1 0 -3.295159 -1.539517 0.010653 15 1 0 0.881595 1.523452 0.815117 16 1 0 -1.128604 1.740719 0.621724 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6777421 1.5736476 1.3668346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2186069808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001399 -0.000722 0.000997 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=4722166. 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) = -231.485679515 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0024 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 0.014806362 -0.001048941 -0.006166638 2 1 -0.003970104 0.001613297 0.000227181 3 1 -0.003887096 -0.002513798 0.002530752 4 6 -0.015858033 0.008397427 0.017144053 5 1 0.000730239 0.000510820 -0.001620542 6 6 0.032233306 0.064212562 -0.036227319 7 1 0.016086606 -0.039287512 0.066670006 8 6 -0.002042844 0.051341799 0.007592967 9 1 0.017223410 -0.053448761 0.090533886 10 6 0.021622352 0.021462367 -0.000260512 11 1 -0.001242378 -0.001595003 0.000250844 12 6 -0.017516646 -0.004052484 0.001233580 13 1 0.004716759 -0.001683011 0.000137072 14 1 0.003672410 0.001583756 -0.001169547 15 1 -0.016911448 -0.018479921 -0.061854447 16 1 -0.049662894 -0.027012598 -0.079021336 ------------------------------------------------------------------- Cartesian Forces: Max 0.090533886 RMS 0.029891097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057344504 RMS 0.018514774 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01219 0.01234 0.02557 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02684 Eigenvalues --- 0.03067 0.05085 0.06258 0.11835 0.15333 Eigenvalues --- 0.15812 0.15986 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17428 0.20789 0.21832 Eigenvalues --- 0.21997 0.23139 0.28518 0.29052 0.32744 Eigenvalues --- 0.34098 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37560 0.46176 Eigenvalues --- 0.53930 0.53947 RFO step: Lambda=-1.41193230D-01 EMin= 2.36815211D-03 Quartic linear search produced a step of 0.48472. Iteration 1 RMS(Cart)= 0.12533946 RMS(Int)= 0.03228651 Iteration 2 RMS(Cart)= 0.03048244 RMS(Int)= 0.00504369 Iteration 3 RMS(Cart)= 0.00172384 RMS(Int)= 0.00496228 Iteration 4 RMS(Cart)= 0.00000485 RMS(Int)= 0.00496228 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00496228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02483 0.00065 0.00091 0.00086 0.00177 2.02660 R2 2.02467 0.00155 0.00086 0.00305 0.00391 2.02858 R3 2.50613 -0.00731 -0.01772 0.00219 -0.01553 2.49060 R4 2.01427 0.00092 -0.00250 0.00421 0.00171 2.01598 R5 2.81934 -0.00450 -0.02935 0.00784 -0.02152 2.79782 R6 2.06930 0.00588 0.01528 0.00273 0.01801 2.08731 R7 3.11660 -0.02686 0.17955 -0.15772 0.02183 3.13843 R8 2.04484 0.02132 -0.01678 0.06155 0.04477 2.08960 R9 2.12812 0.00235 0.03429 -0.01756 0.01673 2.14485 R10 2.81440 -0.00840 -0.03095 -0.00131 -0.03226 2.78215 R11 2.19375 -0.00575 0.03707 -0.03562 0.00145 2.19519 R12 2.01167 0.00189 -0.00334 0.00699 0.00365 2.01532 R13 2.51261 -0.00852 -0.01562 -0.00222 -0.01785 2.49476 R14 2.02442 0.00188 0.00078 0.00391 0.00469 2.02912 R15 2.02487 0.00046 0.00093 0.00034 0.00126 2.02614 A1 2.07676 -0.00568 -0.00506 -0.01981 -0.02487 2.05189 A2 2.10375 0.00196 0.00174 0.00687 0.00861 2.11236 A3 2.10267 0.00372 0.00332 0.01294 0.01625 2.11893 A4 2.08009 -0.00261 -0.00398 -0.00610 -0.01008 2.07001 A5 2.12992 0.00706 0.01020 0.01842 0.02861 2.15853 A6 2.07317 -0.00445 -0.00622 -0.01229 -0.01852 2.05465 A7 2.05814 -0.00749 -0.01192 -0.01573 -0.03897 2.01916 A8 2.03657 0.02020 -0.01980 0.07763 0.04903 2.08561 A9 2.00885 -0.03103 -0.10170 -0.08456 -0.19029 1.81856 A10 2.17528 -0.01705 0.02603 -0.09029 -0.07098 2.10430 A11 1.25781 0.03095 0.00627 0.18446 0.20323 1.46103 A12 1.62146 0.01312 0.13630 0.01307 0.16280 1.78426 A13 2.20545 -0.02316 0.03578 -0.10787 -0.07952 2.12593 A14 2.07975 0.03001 -0.00639 0.07905 0.06366 2.14342 A15 1.83504 -0.01533 0.08444 -0.08547 0.00247 1.83751 A16 1.98617 -0.01097 -0.03446 0.00301 -0.03847 1.94770 A17 0.87883 0.05291 0.04276 0.29190 0.35377 1.23260 A18 2.09889 -0.02844 -0.09096 -0.08327 -0.17104 1.92785 A19 2.05069 -0.00496 -0.01348 -0.00841 -0.02189 2.02880 A20 2.15164 0.00952 0.01722 0.02052 0.03774 2.18938 A21 2.08085 -0.00456 -0.00374 -0.01212 -0.01585 2.06500 A22 2.10856 0.00327 0.00330 0.01127 0.01457 2.12313 A23 2.09938 0.00237 0.00225 0.00799 0.01024 2.10962 A24 2.07524 -0.00564 -0.00555 -0.01926 -0.02481 2.05042 D1 -0.00019 -0.00126 -0.00006 -0.00893 -0.00899 -0.00917 D2 -3.13731 -0.00214 0.00138 -0.01643 -0.01505 3.13082 D3 3.13700 -0.00126 -0.00148 -0.00835 -0.00983 3.12717 D4 -0.00012 -0.00214 -0.00004 -0.01585 -0.01590 -0.01602 D5 -0.00360 0.01535 -0.00083 0.11441 0.11517 0.11157 D6 2.97234 -0.01337 -0.05346 -0.07120 -0.12063 2.85171 D7 -1.43741 -0.00421 0.04844 -0.06093 -0.01812 -1.45553 D8 -3.14074 0.01447 0.00061 0.10693 0.10914 -3.03161 D9 -0.16480 -0.01425 -0.05202 -0.07868 -0.12667 -0.29146 D10 1.70864 -0.00509 0.04988 -0.06841 -0.02415 1.68448 D11 -3.00689 0.03348 0.06404 0.21724 0.27838 -2.72852 D12 -0.04067 0.00255 0.00681 0.02903 0.03867 -0.00200 D13 2.37629 -0.02784 -0.04241 -0.11567 -0.15492 2.22137 D14 -0.04331 0.00397 0.00606 0.02720 0.03507 -0.00824 D15 2.92291 -0.02696 -0.05118 -0.16100 -0.20463 2.71828 D16 -0.94331 -0.05734 -0.10039 -0.30570 -0.39823 -1.34154 D17 1.18091 0.05481 0.10890 0.28129 0.37949 1.56040 D18 -2.13605 0.02387 0.05167 0.09309 0.13979 -1.99626 D19 0.28091 -0.00651 0.00245 -0.05162 -0.05381 0.22710 D20 0.07437 0.00205 0.02339 0.01208 0.03688 0.11125 D21 -3.06554 0.00220 0.02393 0.01304 0.03838 -3.02717 D22 3.06180 -0.02698 -0.02474 -0.16552 -0.18642 2.87537 D23 -0.07812 -0.02683 -0.02420 -0.16456 -0.18493 -0.26304 D24 -2.23302 0.02618 0.00162 0.16426 0.16064 -2.07237 D25 0.91025 0.02633 0.00216 0.16522 0.16214 1.07239 D26 0.00362 0.00120 0.00117 0.00802 0.00919 0.01282 D27 -3.14101 0.00100 0.00019 0.00689 0.00708 -3.13393 D28 -3.13627 0.00135 0.00172 0.00900 0.01072 -3.12554 D29 0.00228 0.00115 0.00074 0.00787 0.00861 0.01089 Item Value Threshold Converged? Maximum Force 0.057345 0.000450 NO RMS Force 0.018515 0.000300 NO Maximum Displacement 0.428870 0.001800 NO RMS Displacement 0.136521 0.001200 NO Predicted change in Energy=-1.045671D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.586488 0.133178 -0.325739 2 1 0 -8.169536 -0.718746 -0.616236 3 1 0 -8.016830 0.809599 0.388132 4 6 0 -6.383608 0.335399 -0.824965 5 1 0 -5.994067 -0.372586 -1.521456 6 6 0 -5.534420 1.496812 -0.475659 7 1 0 -5.922225 2.149442 0.326666 8 6 0 -3.910098 1.454898 -0.819205 9 1 0 -3.162098 2.093187 -0.252357 10 6 0 -3.260251 0.300880 -1.462211 11 1 0 -3.906925 -0.478135 -1.797312 12 6 0 -1.960922 0.159595 -1.648309 13 1 0 -1.260424 0.903800 -1.319025 14 1 0 -1.566079 -0.711398 -2.133128 15 1 0 -5.893523 2.304788 -1.139699 16 1 0 -3.699052 2.426465 -1.419989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072431 0.000000 3 H 1.073476 1.835187 0.000000 4 C 1.317968 2.084305 2.088991 0.000000 5 H 2.054590 2.381578 3.022525 1.066811 0.000000 6 C 2.468391 3.445619 2.716754 1.480545 2.190803 7 H 2.694573 3.763771 2.487233 2.197698 3.127514 8 C 3.937803 4.786307 4.328893 2.715062 2.859332 9 H 4.839653 5.754460 5.062237 3.714272 3.963672 10 C 4.476161 5.084918 5.129095 3.187889 2.816171 11 H 4.009789 4.429750 4.829673 2.782311 2.107936 12 C 5.779003 6.354805 6.422119 4.502105 4.070082 13 H 6.449772 7.131788 6.969382 5.178242 4.906884 14 H 6.342341 6.775445 7.091007 5.100555 4.482858 15 H 2.871332 3.820472 3.013020 2.053711 2.706322 16 H 4.644212 5.524816 4.952450 3.454482 3.621060 6 7 8 9 10 6 C 0.000000 7 H 1.104556 0.000000 8 C 1.660784 2.417450 0.000000 9 H 2.456306 2.820768 1.135004 0.000000 10 C 2.752342 3.701806 1.472249 2.164658 0.000000 11 H 2.880264 3.934066 2.166407 3.090849 1.066464 12 C 3.991635 4.853034 2.482843 2.670259 1.320170 13 H 4.396587 5.098266 2.752145 2.483704 2.093638 14 H 4.834370 5.762899 3.451617 3.735007 2.084480 15 H 1.105770 1.474850 2.181514 2.879728 3.324723 16 H 2.263755 2.840782 1.161647 1.327689 2.170816 11 12 13 14 15 11 H 0.000000 12 C 2.053249 0.000000 13 H 3.023652 1.073763 0.000000 14 H 2.376289 1.072185 1.834408 0.000000 15 H 3.481908 4.508424 4.843607 5.367593 0.000000 16 H 2.936373 2.865646 2.876737 3.860613 2.215642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881669 -0.533603 -0.143888 2 1 0 3.386889 -1.472346 -0.027173 3 1 0 3.458817 0.300929 -0.494326 4 6 0 1.597659 -0.414640 0.128517 5 1 0 1.064200 -1.276457 0.461350 6 6 0 0.845553 0.854261 0.001079 7 1 0 1.400906 1.697048 -0.447628 8 6 0 -0.814438 0.820571 -0.037622 9 1 0 -1.418799 1.655461 -0.512953 10 6 0 -1.589167 -0.428463 0.047384 11 1 0 -1.031923 -1.316658 0.242151 12 6 0 -2.897167 -0.529557 -0.100148 13 1 0 -3.508131 0.327629 -0.312095 14 1 0 -3.388544 -1.478817 -0.016288 15 1 0 1.047015 1.385366 0.949798 16 1 0 -1.155076 1.566428 0.785231 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2858437 1.4981623 1.3298698 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 211.0883889344 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= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005908 -0.000906 0.001481 Ang= -0.71 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=4722113. 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) = -231.592711085 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0027 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 0.002640547 -0.001307785 -0.001514056 2 1 -0.002508920 0.001695424 -0.000609706 3 1 -0.001409291 -0.001758397 0.001812160 4 6 -0.002979801 -0.014902758 0.018051770 5 1 0.002456528 -0.001087805 -0.004430364 6 6 0.016371516 0.067020668 -0.032216427 7 1 0.023358748 -0.035259552 0.029569568 8 6 0.008034483 0.103165942 -0.001912869 9 1 -0.019441257 -0.048390908 0.047701918 10 6 0.002676730 -0.011775762 0.000907423 11 1 -0.002687723 -0.004030722 -0.002538424 12 6 -0.005273066 0.000260240 0.001602608 13 1 0.002118484 -0.000973725 0.000377880 14 1 0.001497887 0.001185050 -0.000890976 15 1 0.010920751 -0.015387160 -0.024774196 16 1 -0.035775617 -0.038452750 -0.031136309 ------------------------------------------------------------------- Cartesian Forces: Max 0.103165942 RMS 0.024872517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050721539 RMS 0.013019711 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= -1.07D-01 DEPred=-1.05D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.71D-01 DXNew= 8.4853D-01 2.9124D+00 Trust test= 1.02D+00 RLast= 9.71D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01224 0.01237 0.02666 Eigenvalues --- 0.02681 0.02681 0.02682 0.02684 0.02766 Eigenvalues --- 0.03182 0.05539 0.06665 0.12071 0.13819 Eigenvalues --- 0.15156 0.15977 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16844 0.21464 0.21901 Eigenvalues --- 0.22123 0.24113 0.28522 0.29376 0.33564 Eigenvalues --- 0.34435 0.37173 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.38541 0.46259 Eigenvalues --- 0.53828 0.53953 RFO step: Lambda=-5.85934435D-02 EMin= 2.36751457D-03 Quartic linear search produced a step of 0.97947. Iteration 1 RMS(Cart)= 0.12873685 RMS(Int)= 0.06471284 Iteration 2 RMS(Cart)= 0.07279220 RMS(Int)= 0.01340527 Iteration 3 RMS(Cart)= 0.00835300 RMS(Int)= 0.01268691 Iteration 4 RMS(Cart)= 0.00007681 RMS(Int)= 0.01268682 Iteration 5 RMS(Cart)= 0.00000600 RMS(Int)= 0.01268682 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01268682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02660 0.00018 0.00174 -0.00073 0.00101 2.02761 R2 2.02858 0.00066 0.00383 -0.00094 0.00289 2.03147 R3 2.49060 0.00126 -0.01521 0.01529 0.00008 2.49068 R4 2.01598 0.00451 0.00167 0.01585 0.01753 2.03351 R5 2.79782 0.01151 -0.02108 0.06761 0.04653 2.84436 R6 2.08731 -0.00756 0.01764 -0.04379 -0.02615 2.06116 R7 3.13843 -0.05072 0.02138 -0.13625 -0.11487 3.02355 R8 2.08960 0.00009 0.04385 -0.05202 -0.00817 2.08143 R9 2.14485 -0.01620 0.01639 -0.07142 -0.05504 2.08981 R10 2.78215 0.01152 -0.03159 0.07811 0.04652 2.82867 R11 2.19519 -0.02256 0.00142 -0.08764 -0.08622 2.10897 R12 2.01532 0.00537 0.00358 0.01713 0.02071 2.03603 R13 2.49476 -0.00183 -0.01748 0.00881 -0.00867 2.48609 R14 2.02912 0.00082 0.00460 -0.00109 0.00351 2.03262 R15 2.02614 -0.00001 0.00124 -0.00099 0.00024 2.02638 A1 2.05189 -0.00285 -0.02436 0.00158 -0.02279 2.02909 A2 2.11236 0.00119 0.00844 0.00106 0.00948 2.12185 A3 2.11893 0.00166 0.01592 -0.00259 0.01331 2.13224 A4 2.07001 -0.00012 -0.00988 0.01090 0.00093 2.07093 A5 2.15853 0.00390 0.02802 -0.00019 0.02774 2.18626 A6 2.05465 -0.00379 -0.01814 -0.01074 -0.02896 2.02569 A7 2.01916 0.00244 -0.03817 0.04079 -0.04183 1.97733 A8 2.08561 0.00323 0.04803 -0.06248 -0.04347 2.04214 A9 1.81856 0.00051 -0.18638 0.15258 -0.03375 1.78481 A10 2.10430 -0.01344 -0.06952 -0.04284 -0.13550 1.96881 A11 1.46103 0.02263 0.19906 0.06931 0.28635 1.74738 A12 1.78426 -0.00434 0.15945 -0.05173 0.12264 1.90689 A13 2.12593 -0.01905 -0.07789 -0.06750 -0.16393 1.96200 A14 2.14342 0.00184 0.06236 -0.10023 -0.06955 2.07387 A15 1.83751 -0.00716 0.00242 0.02709 0.03584 1.87335 A16 1.94770 0.00954 -0.03768 0.10347 0.02069 1.96839 A17 1.23260 0.03517 0.34651 0.11600 0.49104 1.72364 A18 1.92785 -0.00574 -0.16753 0.05630 -0.11033 1.81752 A19 2.02880 0.00139 -0.02144 0.02476 0.00331 2.03210 A20 2.18938 -0.00119 0.03697 -0.03792 -0.00096 2.18842 A21 2.06500 -0.00020 -0.01553 0.01319 -0.00235 2.06265 A22 2.12313 0.00155 0.01427 -0.00161 0.01265 2.13578 A23 2.10962 0.00097 0.01003 -0.00211 0.00791 2.11753 A24 2.05042 -0.00252 -0.02430 0.00375 -0.02055 2.02987 D1 -0.00917 -0.00135 -0.00880 -0.01113 -0.01981 -0.02898 D2 3.13082 -0.00276 -0.01474 -0.03080 -0.04567 3.08515 D3 3.12717 -0.00078 -0.00963 -0.00165 -0.01115 3.11602 D4 -0.01602 -0.00219 -0.01557 -0.02132 -0.03701 -0.05303 D5 0.11157 0.01621 0.11281 0.10798 0.22127 0.33285 D6 2.85171 -0.00697 -0.11815 -0.06729 -0.18238 2.66934 D7 -1.45553 -0.01039 -0.01775 -0.05437 -0.07592 -1.53144 D8 -3.03161 0.01481 0.10690 0.08849 0.19604 -2.83557 D9 -0.29146 -0.00836 -0.12406 -0.08678 -0.20761 -0.49908 D10 1.68448 -0.01179 -0.02366 -0.07386 -0.10116 1.58333 D11 -2.72852 0.02518 0.27266 0.20263 0.44816 -2.28036 D12 -0.00200 0.00425 0.03788 0.03296 0.07493 0.07293 D13 2.22137 -0.00987 -0.15174 0.05864 -0.09537 2.12600 D14 -0.00824 0.00480 0.03435 0.03773 0.06813 0.05989 D15 2.71828 -0.01613 -0.20043 -0.13194 -0.30510 2.41318 D16 -1.34154 -0.03025 -0.39006 -0.10626 -0.47539 -1.81693 D17 1.56040 0.02607 0.37170 0.07983 0.42652 1.98692 D18 -1.99626 0.00514 0.13692 -0.08984 0.05329 -1.94298 D19 0.22710 -0.00898 -0.05270 -0.06416 -0.11701 0.11010 D20 0.11125 0.00422 0.03612 0.08342 0.12635 0.23761 D21 -3.02717 0.00387 0.03759 0.07355 0.11794 -2.90922 D22 2.87537 -0.02079 -0.18260 -0.10207 -0.28716 2.58821 D23 -0.26304 -0.02115 -0.18113 -0.11194 -0.29557 -0.55862 D24 -2.07237 0.01930 0.15734 0.07485 0.22789 -1.84449 D25 1.07239 0.01895 0.15881 0.06498 0.21948 1.29187 D26 0.01282 0.00099 0.00900 0.00901 0.01800 0.03082 D27 -3.13393 0.00124 0.00693 0.01523 0.02215 -3.11178 D28 -3.12554 0.00063 0.01050 -0.00106 0.00945 -3.11610 D29 0.01089 0.00088 0.00843 0.00516 0.01360 0.02449 Item Value Threshold Converged? Maximum Force 0.050722 0.000450 NO RMS Force 0.013020 0.000300 NO Maximum Displacement 0.408268 0.001800 NO RMS Displacement 0.191978 0.001200 NO Predicted change in Energy=-7.782684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.421079 0.059549 -0.277774 2 1 0 -7.958317 -0.826483 -0.556293 3 1 0 -7.850958 0.647642 0.512791 4 6 0 -6.299350 0.403780 -0.878089 5 1 0 -5.906950 -0.239233 -1.646541 6 6 0 -5.516540 1.659623 -0.603136 7 1 0 -5.759492 2.117924 0.356344 8 6 0 -3.942572 1.611325 -0.886476 9 1 0 -3.349079 1.995973 -0.036311 10 6 0 -3.355629 0.373737 -1.490198 11 1 0 -4.052924 -0.332251 -1.909959 12 6 0 -2.072334 0.090476 -1.550832 13 1 0 -1.319820 0.735586 -1.133090 14 1 0 -1.720922 -0.805496 -2.023698 15 1 0 -5.986846 2.383041 -1.287727 16 1 0 -3.713734 2.411984 -1.629498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072963 0.000000 3 H 1.075008 1.824146 0.000000 4 C 1.318010 2.090280 2.097976 0.000000 5 H 2.062858 2.396166 3.037833 1.076086 0.000000 6 C 2.508659 3.484996 2.778292 1.505169 2.201538 7 H 2.720274 3.786459 2.561335 2.180267 3.096689 8 C 3.857271 4.709367 4.261703 2.648138 2.803755 9 H 4.515443 5.429706 4.731429 3.456554 3.759214 10 C 4.254007 4.847416 4.928993 3.006838 2.628576 11 H 3.763244 4.162784 4.610311 2.579326 1.874954 12 C 5.498246 6.039430 6.161287 4.291666 3.849953 13 H 6.197900 6.844151 6.735906 4.997083 4.717591 14 H 6.023981 6.407715 6.791371 4.872039 4.240958 15 H 2.911296 3.837022 3.119036 2.045223 2.647914 16 H 4.594074 5.445725 4.981859 3.359004 3.440848 6 7 8 9 10 6 C 0.000000 7 H 1.090718 0.000000 8 C 1.599996 2.258858 0.000000 9 H 2.265459 2.445227 1.105880 0.000000 10 C 2.666443 3.497207 1.496865 2.178412 0.000000 11 H 2.795983 3.748581 2.199359 3.070274 1.077423 12 C 3.901654 4.619848 2.500428 2.748595 1.315583 13 H 4.329798 4.882618 2.776071 2.628573 2.098328 14 H 4.743577 5.524584 3.474194 3.801162 2.085061 15 H 1.101448 1.680758 2.221622 2.945111 3.316866 16 H 2.206711 2.866210 1.116020 1.686500 2.074148 11 12 13 14 15 11 H 0.000000 12 C 2.056795 0.000000 13 H 3.035401 1.075618 0.000000 14 H 2.382253 1.072314 1.824554 0.000000 15 H 3.391170 4.544060 4.951682 5.376479 0.000000 16 H 2.779304 2.844253 2.964381 3.805111 2.298844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736583 -0.628188 -0.220836 2 1 0 3.198307 -1.583523 -0.061475 3 1 0 3.331919 0.109027 -0.728507 4 6 0 1.509101 -0.378045 0.188879 5 1 0 0.955244 -1.165182 0.670149 6 6 0 0.807123 0.948224 0.071529 7 1 0 1.257970 1.610873 -0.668268 8 6 0 -0.790372 0.919725 -0.013247 9 1 0 -1.179255 1.530723 -0.848963 10 6 0 -1.496976 -0.392822 0.122894 11 1 0 -0.910790 -1.216735 0.494906 12 6 0 -2.761378 -0.611105 -0.167620 13 1 0 -3.401829 0.156390 -0.564769 14 1 0 -3.209263 -1.574058 -0.019363 15 1 0 1.112639 1.457495 0.999155 16 1 0 -1.179425 1.528255 0.837536 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8427031 1.6415599 1.4317602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6181419887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.019081 0.000103 0.000629 Ang= 2.19 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=4722418. 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) = -231.666594814 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0024 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 0.002010415 0.001430450 0.000261912 2 1 -0.000161987 -0.000065893 -0.000199399 3 1 0.000323723 -0.000077001 0.000058525 4 6 0.001142823 -0.012457557 0.010020895 5 1 -0.005278383 0.003218189 0.000432004 6 6 -0.002228909 0.019249985 -0.015054477 7 1 0.007848367 -0.013977756 0.003200744 8 6 0.003166753 0.045546805 -0.007704189 9 1 -0.012222652 -0.017523044 -0.001304939 10 6 -0.003834135 -0.017263386 0.004947400 11 1 0.005563428 0.003227028 -0.000969605 12 6 0.001615299 0.001571628 0.001581009 13 1 -0.000349905 -0.000215740 0.000123370 14 1 0.000442583 -0.000171165 -0.000561858 15 1 0.014425544 -0.001941388 -0.001958613 16 1 -0.012462964 -0.010551153 0.007127222 ------------------------------------------------------------------- Cartesian Forces: Max 0.045546805 RMS 0.009889027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018500414 RMS 0.005899452 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.39D-02 DEPred=-7.78D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.29D+00 DXNew= 1.4270D+00 3.8674D+00 Trust test= 9.49D-01 RLast= 1.29D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.01233 0.01243 0.02680 Eigenvalues --- 0.02681 0.02682 0.02682 0.02686 0.03612 Eigenvalues --- 0.04173 0.06276 0.06957 0.10838 0.13059 Eigenvalues --- 0.13576 0.15309 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16034 0.16063 0.21827 0.21947 Eigenvalues --- 0.22182 0.24555 0.28532 0.29360 0.33524 Eigenvalues --- 0.34325 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37322 0.38286 0.44418 Eigenvalues --- 0.53808 0.53973 RFO step: Lambda=-1.32431438D-02 EMin= 2.36093176D-03 Quartic linear search produced a step of 0.27627. Iteration 1 RMS(Cart)= 0.15240150 RMS(Int)= 0.01213902 Iteration 2 RMS(Cart)= 0.01802825 RMS(Int)= 0.00434800 Iteration 3 RMS(Cart)= 0.00014685 RMS(Int)= 0.00434701 Iteration 4 RMS(Cart)= 0.00000233 RMS(Int)= 0.00434701 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00434701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02761 0.00019 0.00028 0.00047 0.00074 2.02835 R2 2.03147 -0.00013 0.00080 -0.00098 -0.00018 2.03129 R3 2.49068 -0.00213 0.00002 -0.00578 -0.00576 2.48492 R4 2.03351 -0.00416 0.00484 -0.01705 -0.01221 2.02130 R5 2.84436 0.00572 0.01286 0.01076 0.02362 2.86797 R6 2.06116 -0.00481 -0.00722 -0.00970 -0.01692 2.04423 R7 3.02355 -0.01850 -0.03174 -0.02234 -0.05407 2.96948 R8 2.08143 -0.00622 -0.00226 -0.02326 -0.02551 2.05592 R9 2.08981 -0.01366 -0.01520 -0.03158 -0.04679 2.04302 R10 2.82867 0.00991 0.01285 0.02808 0.04093 2.86959 R11 2.10897 -0.01487 -0.02382 -0.03421 -0.05803 2.05095 R12 2.03603 -0.00534 0.00572 -0.02157 -0.01585 2.02018 R13 2.48609 0.00136 -0.00239 0.00399 0.00160 2.48769 R14 2.03262 -0.00033 0.00097 -0.00178 -0.00081 2.03181 R15 2.02638 0.00054 0.00007 0.00178 0.00185 2.02823 A1 2.02909 0.00016 -0.00630 0.00550 -0.00080 2.02829 A2 2.12185 0.00007 0.00262 -0.00134 0.00127 2.12311 A3 2.13224 -0.00023 0.00368 -0.00414 -0.00046 2.13178 A4 2.07093 -0.00027 0.00026 -0.00631 -0.00640 2.06454 A5 2.18626 -0.00360 0.00766 -0.02432 -0.01702 2.16925 A6 2.02569 0.00384 -0.00800 0.02969 0.02131 2.04700 A7 1.97733 -0.00849 -0.01156 -0.07947 -0.10482 1.87251 A8 2.04214 0.01316 -0.01201 0.05929 0.03717 2.07931 A9 1.78481 0.00585 -0.00932 0.07102 0.06141 1.84622 A10 1.96881 -0.00819 -0.03743 -0.04597 -0.09396 1.87484 A11 1.74738 0.00882 0.07911 0.03004 0.11557 1.86296 A12 1.90689 -0.01067 0.03388 -0.02261 0.01039 1.91728 A13 1.96200 -0.00712 -0.04529 -0.03467 -0.09053 1.87147 A14 2.07387 0.00793 -0.01921 0.04203 0.01167 2.08554 A15 1.87335 -0.00631 0.00990 0.00689 0.01680 1.89015 A16 1.96839 -0.00537 0.00572 -0.07562 -0.08709 1.88129 A17 1.72364 0.00822 0.13566 0.00302 0.14542 1.86906 A18 1.81752 0.00376 -0.03048 0.06984 0.03890 1.85643 A19 2.03210 0.00531 0.00091 0.02967 0.03031 2.06242 A20 2.18842 -0.00544 -0.00027 -0.02629 -0.02681 2.16161 A21 2.06265 0.00013 -0.00065 -0.00356 -0.00445 2.05820 A22 2.13578 -0.00037 0.00350 -0.00503 -0.00153 2.13425 A23 2.11753 0.00044 0.00219 0.00186 0.00405 2.12158 A24 2.02987 -0.00007 -0.00568 0.00317 -0.00251 2.02736 D1 -0.02898 0.00048 -0.00547 0.03384 0.02818 -0.00080 D2 3.08515 -0.00080 -0.01262 -0.00852 -0.02096 3.06420 D3 3.11602 0.00043 -0.00308 0.02572 0.02245 3.13847 D4 -0.05303 -0.00086 -0.01023 -0.01664 -0.02669 -0.07972 D5 0.33285 0.00514 0.06113 -0.03634 0.02193 0.35477 D6 2.66934 -0.00286 -0.05038 -0.13279 -0.18228 2.48705 D7 -1.53144 -0.00495 -0.02097 -0.07899 -0.09764 -1.62908 D8 -2.83557 0.00383 0.05416 -0.07820 -0.02714 -2.86271 D9 -0.49908 -0.00418 -0.05736 -0.17465 -0.23135 -0.73043 D10 1.58333 -0.00626 -0.02795 -0.12085 -0.14671 1.43662 D11 -2.28036 0.00921 0.12381 0.11360 0.22895 -2.05141 D12 0.07293 0.00110 0.02070 -0.00147 0.02033 0.09326 D13 2.12600 0.00615 -0.02635 0.12225 0.09427 2.22027 D14 0.05989 0.00104 0.01882 0.00251 0.01982 0.07972 D15 2.41318 -0.00707 -0.08429 -0.11256 -0.18880 2.22438 D16 -1.81693 -0.00201 -0.13134 0.01116 -0.11486 -1.93179 D17 1.98692 0.00118 0.11783 0.00136 0.11278 2.09970 D18 -1.94298 -0.00693 0.01472 -0.11371 -0.09585 -2.03882 D19 0.11010 -0.00187 -0.03233 0.01001 -0.02191 0.08819 D20 0.23761 0.00430 0.03491 0.14853 0.18364 0.42124 D21 -2.90922 0.00334 0.03258 0.10830 0.14077 -2.76845 D22 2.58821 -0.00454 -0.07933 0.05049 -0.02713 2.56109 D23 -0.55862 -0.00550 -0.08166 0.01026 -0.06999 -0.62860 D24 -1.84449 0.00478 0.06296 0.06060 0.12210 -1.72239 D25 1.29187 0.00382 0.06063 0.02037 0.07924 1.37110 D26 0.03082 0.00068 0.00497 0.02209 0.02682 0.05764 D27 -3.11178 0.00086 0.00612 0.02418 0.03006 -3.08172 D28 -3.11610 -0.00028 0.00261 -0.01869 -0.01585 -3.13194 D29 0.02449 -0.00011 0.00376 -0.01661 -0.01261 0.01188 Item Value Threshold Converged? Maximum Force 0.018500 0.000450 NO RMS Force 0.005899 0.000300 NO Maximum Displacement 0.476131 0.001800 NO RMS Displacement 0.155997 0.001200 NO Predicted change in Energy=-1.239005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.357672 0.057892 -0.185036 2 1 0 -7.951618 -0.805416 -0.417460 3 1 0 -7.636816 0.602306 0.698776 4 6 0 -6.345394 0.422722 -0.940891 5 1 0 -6.120059 -0.165886 -1.805102 6 6 0 -5.527212 1.682512 -0.724515 7 1 0 -5.675942 1.990073 0.301884 8 6 0 -3.977893 1.642523 -0.983852 9 1 0 -3.490114 1.854212 -0.042531 10 6 0 -3.348583 0.386530 -1.560362 11 1 0 -3.968215 -0.272623 -2.129929 12 6 0 -2.072057 0.086423 -1.444609 13 1 0 -1.387851 0.695021 -0.881133 14 1 0 -1.655089 -0.784597 -1.913027 15 1 0 -5.986928 2.444915 -1.349839 16 1 0 -3.725102 2.450572 -1.662864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073357 0.000000 3 H 1.074910 1.823942 0.000000 4 C 1.314961 2.088602 2.094881 0.000000 5 H 2.050945 2.385196 3.026562 1.069624 0.000000 6 C 2.506194 3.487379 2.764603 1.517666 2.221645 7 H 2.607418 3.675720 2.434840 2.109324 3.047095 8 C 3.817337 4.701457 4.159448 2.663611 2.921244 9 H 4.266741 5.207611 4.394536 3.317957 3.755537 10 C 4.251154 4.890285 4.851722 3.060381 2.836571 11 H 3.921768 4.368514 4.714415 2.747417 2.178838 12 C 5.433697 6.034870 5.985548 4.316045 4.071847 13 H 6.043942 6.749025 6.446260 4.965375 4.897822 14 H 6.017906 6.471741 6.672786 4.939801 4.508925 15 H 2.988910 3.910753 3.211567 2.094039 2.653539 16 H 4.593959 5.478679 4.928990 3.391070 3.549915 6 7 8 9 10 6 C 0.000000 7 H 1.081763 0.000000 8 C 1.571383 2.158073 0.000000 9 H 2.155076 2.216963 1.081122 0.000000 10 C 2.669201 3.384658 1.518523 2.116112 0.000000 11 H 2.868486 3.734949 2.231898 3.018151 1.069033 12 C 3.873517 4.434198 2.503189 2.664917 1.316428 13 H 4.258401 4.632970 2.759824 2.542928 2.097854 14 H 4.742629 5.363943 3.485642 3.718788 2.088979 15 H 1.087946 1.741202 2.194083 2.879594 3.352928 16 H 2.172099 2.806790 1.085314 1.742511 2.100606 11 12 13 14 15 11 H 0.000000 12 C 2.047924 0.000000 13 H 3.025575 1.075190 0.000000 14 H 2.379016 1.073291 1.823593 0.000000 15 H 3.474011 4.571398 4.943007 5.432472 0.000000 16 H 2.773634 2.892991 3.025857 3.848878 2.283390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695881 -0.634383 -0.298676 2 1 0 3.222746 -1.547413 -0.096479 3 1 0 3.164485 0.040752 -0.991522 4 6 0 1.541575 -0.363496 0.269935 5 1 0 1.129746 -1.080945 0.947990 6 6 0 0.792856 0.946080 0.103371 7 1 0 1.165680 1.417360 -0.796133 8 6 0 -0.775442 0.923897 0.007496 9 1 0 -1.042240 1.311483 -0.965860 10 6 0 -1.518031 -0.385888 0.204817 11 1 0 -1.040666 -1.156162 0.771945 12 6 0 -2.737417 -0.611286 -0.237084 13 1 0 -3.279147 0.110724 -0.821262 14 1 0 -3.248636 -1.532033 -0.030117 15 1 0 1.103220 1.572438 0.937024 16 1 0 -1.171719 1.614246 0.745255 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5198581 1.6464505 1.4544683 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8579169769 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= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.018841 -0.000596 0.000395 Ang= 2.16 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=4722424. 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) = -231.676754388 A.U. after 13 cycles NFock= 13 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 -0.000136787 -0.000477468 0.003417733 2 1 0.000288278 -0.000192627 0.000226520 3 1 -0.000113313 0.000221961 -0.000145885 4 6 0.004278161 -0.000538527 -0.000779073 5 1 0.001314572 -0.000590546 -0.004097430 6 6 -0.004917969 -0.003445532 0.000599415 7 1 -0.001383921 0.002564491 0.000499289 8 6 0.000370776 -0.000184938 -0.001451118 9 1 0.002469316 0.001535335 0.000263752 10 6 -0.002148958 -0.002158082 0.000544380 11 1 -0.003685665 -0.000247618 -0.002638038 12 6 0.000560285 0.000545994 0.001978878 13 1 -0.000107910 0.000239194 -0.000059214 14 1 -0.000167545 -0.000259703 0.000445061 15 1 0.005054940 0.001023587 -0.000241299 16 1 -0.001674260 0.001964478 0.001437028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005054940 RMS 0.001918464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011999901 RMS 0.002772549 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.02D-02 DEPred=-1.24D-02 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 2.4000D+00 1.9651D+00 Trust test= 8.20D-01 RLast= 6.55D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00243 0.01221 0.01253 0.02672 Eigenvalues --- 0.02681 0.02682 0.02683 0.02685 0.04212 Eigenvalues --- 0.04529 0.06253 0.06598 0.10700 0.12406 Eigenvalues --- 0.13389 0.15026 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16040 0.16150 0.21791 0.22029 Eigenvalues --- 0.22197 0.28439 0.28649 0.29845 0.33481 Eigenvalues --- 0.34166 0.37207 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37835 0.38932 0.43438 Eigenvalues --- 0.53825 0.54034 RFO step: Lambda=-3.93630163D-03 EMin= 2.36335087D-03 Quartic linear search produced a step of -0.02103. Iteration 1 RMS(Cart)= 0.16212790 RMS(Int)= 0.00683454 Iteration 2 RMS(Cart)= 0.01228600 RMS(Int)= 0.00018840 Iteration 3 RMS(Cart)= 0.00003529 RMS(Int)= 0.00018607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02835 -0.00005 -0.00002 -0.00011 -0.00012 2.02823 R2 2.03129 0.00002 0.00000 -0.00012 -0.00012 2.03117 R3 2.48492 0.00211 0.00012 0.00316 0.00328 2.48820 R4 2.02130 0.00391 0.00026 0.00740 0.00766 2.02895 R5 2.86797 -0.00153 -0.00050 -0.00454 -0.00504 2.86294 R6 2.04423 0.00139 0.00036 0.00270 0.00305 2.04729 R7 2.96948 -0.00444 0.00114 -0.01383 -0.01269 2.95680 R8 2.05592 -0.00128 0.00054 -0.00516 -0.00463 2.05129 R9 2.04302 0.00164 0.00098 0.00083 0.00181 2.04484 R10 2.86959 -0.00085 -0.00086 -0.00041 -0.00127 2.86832 R11 2.05095 0.00017 0.00122 -0.00284 -0.00162 2.04933 R12 2.02018 0.00369 0.00033 0.00628 0.00662 2.02680 R13 2.48769 0.00036 -0.00003 0.00150 0.00146 2.48915 R14 2.03181 0.00004 0.00002 -0.00019 -0.00017 2.03164 R15 2.02823 -0.00005 -0.00004 0.00008 0.00004 2.02827 A1 2.02829 0.00006 0.00002 0.00105 0.00106 2.02935 A2 2.12311 0.00004 -0.00003 0.00001 -0.00003 2.12309 A3 2.13178 -0.00010 0.00001 -0.00106 -0.00106 2.13072 A4 2.06454 0.00248 0.00013 0.01304 0.01302 2.07755 A5 2.16925 -0.00167 0.00036 -0.00992 -0.00973 2.15952 A6 2.04700 -0.00077 -0.00045 -0.00095 -0.00157 2.04543 A7 1.87251 0.00331 0.00220 0.00331 0.00547 1.87799 A8 2.07931 -0.01069 -0.00078 -0.04103 -0.04177 2.03755 A9 1.84622 0.00699 -0.00129 0.04064 0.03881 1.88502 A10 1.87484 0.00371 0.00198 0.01303 0.01517 1.89001 A11 1.86296 -0.00144 -0.00243 0.01154 0.00884 1.87179 A12 1.91728 -0.00118 -0.00022 -0.02222 -0.02211 1.89518 A13 1.87147 0.00448 0.00190 0.01684 0.01865 1.89012 A14 2.08554 -0.01200 -0.00025 -0.04758 -0.04774 2.03780 A15 1.89015 0.00154 -0.00035 -0.00336 -0.00344 1.88672 A16 1.88129 0.00307 0.00183 -0.00275 -0.00088 1.88042 A17 1.86906 -0.00223 -0.00306 0.00605 0.00278 1.87184 A18 1.85643 0.00571 -0.00082 0.03525 0.03428 1.89071 A19 2.06242 -0.00162 -0.00064 -0.00694 -0.00764 2.05478 A20 2.16161 -0.00147 0.00056 -0.00869 -0.00818 2.15343 A21 2.05820 0.00310 0.00009 0.01643 0.01647 2.07467 A22 2.13425 -0.00026 0.00003 -0.00212 -0.00210 2.13215 A23 2.12158 0.00009 -0.00009 0.00077 0.00067 2.12225 A24 2.02736 0.00018 0.00005 0.00136 0.00140 2.02875 D1 -0.00080 0.00006 -0.00059 -0.00443 -0.00511 -0.00591 D2 3.06420 0.00065 0.00044 0.03010 0.03062 3.09482 D3 3.13847 -0.00006 -0.00047 -0.00999 -0.01054 3.12793 D4 -0.07972 0.00053 0.00056 0.02455 0.02519 -0.05453 D5 0.35477 -0.00039 -0.00046 -0.17165 -0.17187 0.18290 D6 2.48705 -0.00022 0.00383 -0.18068 -0.17650 2.31055 D7 -1.62908 -0.00346 0.00205 -0.20510 -0.20347 -1.83255 D8 -2.86271 0.00032 0.00057 -0.13686 -0.13615 -2.99886 D9 -0.73043 0.00049 0.00487 -0.14589 -0.14079 -0.87121 D10 1.43662 -0.00275 0.00309 -0.17031 -0.16775 1.26887 D11 -2.05141 0.00073 -0.00482 0.02547 0.02098 -2.03043 D12 0.09326 0.00001 -0.00043 0.00148 0.00113 0.09439 D13 2.22027 0.00027 -0.00198 0.01148 0.00983 2.23009 D14 0.07972 0.00068 -0.00042 0.01154 0.01120 0.09092 D15 2.22438 -0.00004 0.00397 -0.01246 -0.00865 2.21573 D16 -1.93179 0.00022 0.00242 -0.00246 0.00005 -1.93174 D17 2.09970 0.00040 -0.00237 0.02080 0.01825 2.11795 D18 -2.03882 -0.00031 0.00202 -0.00320 -0.00160 -2.04042 D19 0.08819 -0.00006 0.00046 0.00680 0.00710 0.09529 D20 0.42124 0.00018 -0.00386 0.13431 0.13020 0.55145 D21 -2.76845 0.00063 -0.00296 0.15456 0.15125 -2.61720 D22 2.56109 0.00009 0.00057 0.11961 0.12025 2.68133 D23 -0.62860 0.00053 0.00147 0.13985 0.14130 -0.48731 D24 -1.72239 0.00174 -0.00257 0.14245 0.14021 -1.58218 D25 1.37110 0.00219 -0.00167 0.16269 0.16125 1.53236 D26 0.05764 -0.00030 -0.00056 -0.01271 -0.01335 0.04430 D27 -3.08172 -0.00063 -0.00063 -0.02334 -0.02405 -3.10577 D28 -3.13194 0.00003 0.00033 0.00690 0.00730 -3.12464 D29 0.01188 -0.00030 0.00027 -0.00374 -0.00340 0.00848 Item Value Threshold Converged? Maximum Force 0.012000 0.000450 NO RMS Force 0.002773 0.000300 NO Maximum Displacement 0.491200 0.001800 NO RMS Displacement 0.165996 0.001200 NO Predicted change in Energy=-2.578985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.177526 -0.028956 -0.153085 2 1 0 -7.728718 -0.924368 -0.368446 3 1 0 -7.376884 0.435968 0.795283 4 6 0 -6.300801 0.463784 -1.002940 5 1 0 -6.130908 -0.047662 -1.931562 6 6 0 -5.540313 1.753897 -0.773821 7 1 0 -5.711610 2.057393 0.251975 8 6 0 -3.996102 1.714680 -1.022943 9 1 0 -3.495437 1.910229 -0.083795 10 6 0 -3.427967 0.426671 -1.590500 11 1 0 -4.052355 -0.147730 -2.246652 12 6 0 -2.206500 0.001450 -1.341044 13 1 0 -1.541360 0.527108 -0.679903 14 1 0 -1.822722 -0.897821 -1.783799 15 1 0 -5.974443 2.517139 -1.412019 16 1 0 -3.742899 2.525396 -1.697239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073292 0.000000 3 H 1.074848 1.824435 0.000000 4 C 1.316698 2.090095 2.095790 0.000000 5 H 2.063672 2.401030 3.036781 1.073676 0.000000 6 C 2.498869 3.482319 2.751730 1.515001 2.221437 7 H 2.581827 3.653018 2.386910 2.112237 3.061845 8 C 3.730735 4.617940 4.046077 2.622361 2.913561 9 H 4.162092 5.102610 4.244037 3.287414 3.767397 10 C 4.041405 4.670672 4.613674 2.932538 2.765358 11 H 3.763486 4.200770 4.543849 2.641265 2.104680 12 C 5.111093 5.683131 5.611201 4.134171 3.968892 13 H 5.687980 6.362954 6.019786 4.770811 4.791760 14 H 5.664634 6.073279 6.267326 4.745197 4.393753 15 H 3.084627 4.001311 3.342199 2.118990 2.621566 16 H 4.550361 5.436296 4.876907 3.357850 3.518255 6 7 8 9 10 6 C 0.000000 7 H 1.083379 0.000000 8 C 1.564669 2.164679 0.000000 9 H 2.163814 2.246290 1.082082 0.000000 10 C 2.624976 3.356932 1.517849 2.115574 0.000000 11 H 2.828327 3.722745 2.229170 3.036988 1.072535 12 C 3.808822 4.364678 2.497803 2.624018 1.317203 13 H 4.183952 4.538849 2.748410 2.467141 2.097275 14 H 4.676766 5.291608 3.482476 3.684173 2.090085 15 H 1.085497 1.746231 2.170059 2.877149 3.299462 16 H 2.163009 2.809677 1.084457 1.744382 2.124906 11 12 13 14 15 11 H 0.000000 12 C 2.061446 0.000000 13 H 3.035655 1.075098 0.000000 14 H 2.397526 1.073315 1.824329 0.000000 15 H 3.390068 4.531129 4.914106 5.388595 0.000000 16 H 2.746492 2.976190 3.142436 3.925938 2.249712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.524305 -0.748753 -0.328334 2 1 0 3.012594 -1.669529 -0.072011 3 1 0 2.928010 -0.214045 -1.168815 4 6 0 1.483730 -0.307359 0.346996 5 1 0 1.112988 -0.887464 1.170894 6 6 0 0.795245 1.012153 0.063974 7 1 0 1.188157 1.392710 -0.871177 8 6 0 -0.766094 0.984799 -0.034309 9 1 0 -1.048051 1.264607 -1.040843 10 6 0 -1.448102 -0.332395 0.287765 11 1 0 -0.984299 -0.969795 1.015045 12 6 0 -2.586147 -0.711389 -0.256516 13 1 0 -3.088737 -0.121336 -1.001551 14 1 0 -3.059943 -1.634997 0.016378 15 1 0 1.080696 1.713192 0.842027 16 1 0 -1.159032 1.744321 0.632605 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3827703 1.8089481 1.5636823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8089610769 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= 8.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999202 0.039918 -0.001177 0.000846 Ang= 4.58 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=4722556. 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) = -231.679548084 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 0.001121592 -0.001304871 0.000178420 2 1 -0.000013539 -0.000205527 0.000238083 3 1 -0.000143416 0.000275925 -0.000464867 4 6 0.000204224 0.000591498 0.001873520 5 1 -0.001508536 0.001420616 -0.001029689 6 6 -0.002881951 -0.002755074 0.001089135 7 1 -0.000909908 0.002122982 -0.000825978 8 6 0.000991369 -0.002991502 -0.000252012 9 1 0.001371618 0.001618893 -0.000092625 10 6 0.001621807 0.000354739 0.001108615 11 1 0.000718444 0.001555871 -0.001813279 12 6 -0.001252955 -0.001170433 0.000693785 13 1 -0.000216523 0.000126808 -0.000196655 14 1 0.000223053 0.000009190 -0.000031633 15 1 -0.000132574 0.000000020 -0.000164461 16 1 0.000807297 0.000350863 -0.000310359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991502 RMS 0.001163375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004354373 RMS 0.000873162 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 Update second derivatives using D2CorX and points 6 7 DE= -2.79D-03 DEPred=-2.58D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 3.3048D+00 1.6461D+00 Trust test= 1.08D+00 RLast= 5.49D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00243 0.01231 0.01314 0.02643 Eigenvalues --- 0.02682 0.02682 0.02684 0.02699 0.04462 Eigenvalues --- 0.04741 0.06337 0.06797 0.10259 0.12720 Eigenvalues --- 0.13830 0.14896 0.15965 0.15997 0.16000 Eigenvalues --- 0.16001 0.16037 0.16153 0.22011 0.22082 Eigenvalues --- 0.22353 0.28499 0.29255 0.32196 0.34003 Eigenvalues --- 0.34598 0.37212 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37252 0.37947 0.39524 0.47155 Eigenvalues --- 0.53867 0.54121 RFO step: Lambda=-3.56456127D-03 EMin= 1.27987828D-03 Quartic linear search produced a step of 0.68266. Iteration 1 RMS(Cart)= 0.17470561 RMS(Int)= 0.04115850 Iteration 2 RMS(Cart)= 0.08071416 RMS(Int)= 0.00241740 Iteration 3 RMS(Cart)= 0.00342949 RMS(Int)= 0.00015940 Iteration 4 RMS(Cart)= 0.00000585 RMS(Int)= 0.00015934 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 0.00013 -0.00008 0.00040 0.00032 2.02855 R2 2.03117 -0.00026 -0.00008 -0.00072 -0.00080 2.03037 R3 2.48820 -0.00021 0.00224 -0.00072 0.00152 2.48972 R4 2.02895 -0.00002 0.00523 0.00014 0.00537 2.03432 R5 2.86294 -0.00061 -0.00344 -0.00338 -0.00682 2.85612 R6 2.04729 -0.00004 0.00208 0.00083 0.00292 2.05021 R7 2.95680 0.00435 -0.00866 0.01706 0.00840 2.96520 R8 2.05129 0.00015 -0.00316 0.00315 -0.00001 2.05128 R9 2.04484 0.00085 0.00124 0.00574 0.00698 2.05182 R10 2.86832 -0.00024 -0.00087 -0.00361 -0.00448 2.86384 R11 2.04933 0.00064 -0.00111 0.00606 0.00496 2.05428 R12 2.02680 -0.00014 0.00452 0.00019 0.00471 2.03150 R13 2.48915 -0.00073 0.00100 -0.00229 -0.00129 2.48787 R14 2.03164 -0.00019 -0.00012 -0.00043 -0.00054 2.03110 R15 2.02827 0.00009 0.00003 0.00015 0.00018 2.02845 A1 2.02935 0.00000 0.00072 -0.00057 0.00015 2.02950 A2 2.12309 0.00041 -0.00002 0.00304 0.00302 2.12611 A3 2.13072 -0.00040 -0.00072 -0.00242 -0.00315 2.12758 A4 2.07755 -0.00022 0.00889 -0.00188 0.00689 2.08444 A5 2.15952 0.00105 -0.00664 0.00820 0.00144 2.16096 A6 2.04543 -0.00083 -0.00107 -0.00704 -0.00823 2.03720 A7 1.87799 0.00040 0.00374 0.01182 0.01548 1.89346 A8 2.03755 0.00046 -0.02851 0.00713 -0.02137 2.01617 A9 1.88502 -0.00039 0.02649 -0.00897 0.01694 1.90196 A10 1.89001 -0.00041 0.01036 -0.00257 0.00795 1.89796 A11 1.87179 -0.00065 0.00603 -0.01419 -0.00841 1.86338 A12 1.89518 0.00049 -0.01509 0.00481 -0.01002 1.88516 A13 1.89012 -0.00064 0.01273 -0.00231 0.01031 1.90043 A14 2.03780 0.00135 -0.03259 0.01390 -0.01866 2.01914 A15 1.88672 0.00090 -0.00235 0.00732 0.00517 1.89188 A16 1.88042 0.00020 -0.00060 0.01064 0.01004 1.89045 A17 1.87184 -0.00058 0.00190 -0.01420 -0.01243 1.85941 A18 1.89071 -0.00139 0.02341 -0.01782 0.00548 1.89619 A19 2.05478 -0.00084 -0.00521 -0.00660 -0.01188 2.04290 A20 2.15343 0.00097 -0.00559 0.00803 0.00237 2.15579 A21 2.07467 -0.00015 0.01124 -0.00209 0.00908 2.08375 A22 2.13215 -0.00040 -0.00143 -0.00225 -0.00370 2.12845 A23 2.12225 0.00038 0.00046 0.00260 0.00305 2.12530 A24 2.02875 0.00002 0.00095 -0.00028 0.00066 2.02942 D1 -0.00591 0.00029 -0.00349 0.01396 0.01041 0.00450 D2 3.09482 0.00006 0.02090 -0.00754 0.01343 3.10825 D3 3.12793 0.00050 -0.00719 0.02389 0.01663 -3.13862 D4 -0.05453 0.00028 0.01720 0.00239 0.01966 -0.03487 D5 0.18290 -0.00118 -0.11733 -0.16757 -0.28466 -0.10176 D6 2.31055 -0.00109 -0.12049 -0.15669 -0.27691 2.03364 D7 -1.83255 -0.00043 -0.13890 -0.15250 -0.29178 -2.12433 D8 -2.99886 -0.00139 -0.09295 -0.18859 -0.28139 3.00293 D9 -0.87121 -0.00130 -0.09611 -0.17772 -0.27364 -1.14485 D10 1.26887 -0.00064 -0.11452 -0.17353 -0.28850 0.98037 D11 -2.03043 -0.00026 0.01432 -0.01018 0.00441 -2.02602 D12 0.09439 0.00045 0.00077 0.01178 0.01266 0.10704 D13 2.23009 0.00029 0.00671 0.00389 0.01088 2.24097 D14 0.09092 0.00027 0.00765 0.00834 0.01606 0.10698 D15 2.21573 0.00097 -0.00590 0.03030 0.02431 2.24005 D16 -1.93174 0.00081 0.00004 0.02241 0.02253 -1.90921 D17 2.11795 -0.00046 0.01246 -0.00725 0.00501 2.12296 D18 -2.04042 0.00024 -0.00109 0.01470 0.01326 -2.02716 D19 0.09529 0.00008 0.00485 0.00681 0.01148 0.10677 D20 0.55145 0.00159 0.08889 0.21456 0.30324 0.85469 D21 -2.61720 0.00123 0.10325 0.18546 0.28850 -2.32869 D22 2.68133 0.00185 0.08209 0.22960 0.31172 2.99305 D23 -0.48731 0.00148 0.09646 0.20050 0.29698 -0.19033 D24 -1.58218 0.00056 0.09571 0.20933 0.30523 -1.27695 D25 1.53236 0.00019 0.11008 0.18023 0.29050 1.82285 D26 0.04430 0.00007 -0.00911 0.01033 0.00122 0.04552 D27 -3.10577 0.00028 -0.01642 0.02018 0.00376 -3.10201 D28 -3.12464 -0.00031 0.00499 -0.01914 -0.01415 -3.13879 D29 0.00848 -0.00010 -0.00232 -0.00930 -0.01162 -0.00313 Item Value Threshold Converged? Maximum Force 0.004354 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.847427 0.001800 NO RMS Displacement 0.250508 0.001200 NO Predicted change in Energy=-3.142702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.919485 -0.139812 -0.099724 2 1 0 -7.450337 -1.052287 -0.294419 3 1 0 -6.928445 0.208193 0.916743 4 6 0 -6.290825 0.515298 -1.054410 5 1 0 -6.310019 0.131856 -2.060141 6 6 0 -5.565428 1.823724 -0.839626 7 1 0 -5.746925 2.154772 0.177490 8 6 0 -4.016718 1.786905 -1.089151 9 1 0 -3.505075 1.995559 -0.154490 10 6 0 -3.472448 0.488699 -1.650497 11 1 0 -3.978882 0.074531 -2.503533 12 6 0 -2.402536 -0.115693 -1.178023 13 1 0 -1.866126 0.260848 -0.326144 14 1 0 -2.020568 -1.016190 -1.620080 15 1 0 -5.993167 2.576106 -1.494796 16 1 0 -3.759559 2.594669 -1.769688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073462 0.000000 3 H 1.074427 1.824307 0.000000 4 C 1.317501 2.092696 2.094354 0.000000 5 H 2.070867 2.412529 3.041401 1.076518 0.000000 6 C 2.497278 3.481605 2.748197 1.511394 2.215060 7 H 2.591691 3.661904 2.394088 2.121622 3.068592 8 C 3.621776 4.525743 3.872221 2.605716 2.990190 9 H 4.027531 4.987388 4.007703 3.280462 3.869445 10 C 3.831708 4.476292 4.314316 2.880847 2.889110 11 H 3.804128 4.266252 4.518415 2.763931 2.373622 12 C 4.643936 5.209440 4.997679 3.941094 4.013457 13 H 5.074271 5.736614 5.212928 4.491445 4.771957 14 H 5.203739 5.589371 5.658784 4.571710 4.462180 15 H 3.190690 4.090170 3.506748 2.128255 2.528709 16 H 4.500144 5.394307 4.791035 3.353016 3.557338 6 7 8 9 10 6 C 0.000000 7 H 1.084923 0.000000 8 C 1.569115 2.175619 0.000000 9 H 2.178071 2.271882 1.085775 0.000000 10 C 2.611584 3.360146 1.515480 2.123613 0.000000 11 H 2.888839 3.826390 2.221290 3.071293 1.075025 12 C 3.725551 4.263492 2.496670 2.592411 1.316523 13 H 4.048590 4.347551 2.745192 2.392665 2.094301 14 H 4.608715 5.212676 3.481931 3.663653 2.091308 15 H 1.085490 1.742038 2.166503 2.885144 3.276513 16 H 2.172679 2.816848 1.087080 1.741424 2.128791 11 12 13 14 15 11 H 0.000000 12 C 2.068339 0.000000 13 H 3.039650 1.074809 0.000000 14 H 2.409389 1.073411 1.824540 0.000000 15 H 3.366418 4.498751 4.874283 5.357409 0.000000 16 H 2.633956 3.088307 3.334011 4.010583 2.250537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276247 -0.924671 -0.320603 2 1 0 2.744950 -1.817069 0.048538 3 1 0 2.507479 -0.649822 -1.333215 4 6 0 1.461598 -0.207905 0.426661 5 1 0 1.259881 -0.518658 1.437420 6 6 0 0.810558 1.076576 -0.032216 7 1 0 1.210245 1.335728 -1.006971 8 6 0 -0.755734 1.046273 -0.121273 9 1 0 -1.051615 1.184139 -1.156819 10 6 0 -1.419122 -0.212646 0.399993 11 1 0 -1.112386 -0.561345 1.369530 12 6 0 -2.366632 -0.856940 -0.248345 13 1 0 -2.703196 -0.545909 -1.220559 14 1 0 -2.842503 -1.726470 0.163571 15 1 0 1.092834 1.876782 0.644746 16 1 0 -1.147180 1.898512 0.428456 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1822513 2.0391225 1.7040825 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 217.3888871870 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= 8.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997755 0.066866 -0.002040 0.003158 Ang= 7.68 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=4722634. 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) = -231.682414012 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000796544 -0.000268110 -0.001856852 2 1 0.000426118 -0.000235774 0.000106775 3 1 -0.000149074 0.000267192 -0.000118367 4 6 -0.001671398 0.000044863 0.002137759 5 1 0.000288476 0.000640533 0.000897644 6 6 -0.000601768 0.001287794 0.000191438 7 1 0.000400146 -0.000108785 -0.001184347 8 6 0.002901475 -0.000790260 0.000968927 9 1 -0.000687108 -0.000615263 -0.001393400 10 6 0.000901255 0.002322208 0.001050644 11 1 0.000273083 0.001160502 -0.000227110 12 6 -0.000918951 -0.001387524 -0.000082399 13 1 -0.000178013 -0.000006365 -0.000190122 14 1 0.000038087 -0.000049319 0.000073106 15 1 -0.001663001 -0.001103805 -0.000205606 16 1 -0.000155870 -0.001157888 -0.000168091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901475 RMS 0.000985689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393598 RMS 0.000882371 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 7 8 DE= -2.87D-03 DEPred=-3.14D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.3048D+00 3.0361D+00 Trust test= 9.12D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00317 0.01242 0.01392 0.02619 Eigenvalues --- 0.02681 0.02683 0.02687 0.02706 0.04522 Eigenvalues --- 0.04838 0.06343 0.06873 0.10138 0.12567 Eigenvalues --- 0.13570 0.14832 0.15903 0.15996 0.16000 Eigenvalues --- 0.16000 0.16043 0.16146 0.22025 0.22064 Eigenvalues --- 0.22411 0.28549 0.29287 0.32481 0.34000 Eigenvalues --- 0.34863 0.37212 0.37225 0.37227 0.37230 Eigenvalues --- 0.37232 0.37251 0.38083 0.39463 0.46159 Eigenvalues --- 0.53853 0.54202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.00574564D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62831 -0.62831 Iteration 1 RMS(Cart)= 0.18489483 RMS(Int)= 0.09369826 Iteration 2 RMS(Cart)= 0.11058663 RMS(Int)= 0.03414182 Iteration 3 RMS(Cart)= 0.06354521 RMS(Int)= 0.00204322 Iteration 4 RMS(Cart)= 0.00281736 RMS(Int)= 0.00018978 Iteration 5 RMS(Cart)= 0.00000372 RMS(Int)= 0.00018975 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 -0.00003 0.00020 -0.00013 0.00007 2.02862 R2 2.03037 -0.00002 -0.00050 0.00007 -0.00043 2.02994 R3 2.48972 -0.00175 0.00095 -0.00454 -0.00359 2.48613 R4 2.03432 -0.00107 0.00337 -0.00243 0.00094 2.03526 R5 2.85612 -0.00041 -0.00428 -0.00196 -0.00624 2.84988 R6 2.05021 -0.00121 0.00183 -0.00507 -0.00323 2.04697 R7 2.96520 0.00215 0.00528 -0.00133 0.00395 2.96915 R8 2.05128 0.00001 -0.00001 -0.00126 -0.00127 2.05000 R9 2.05182 -0.00164 0.00438 -0.00940 -0.00501 2.04680 R10 2.86384 -0.00194 -0.00281 -0.00918 -0.01200 2.85185 R11 2.05428 -0.00079 0.00311 -0.00817 -0.00505 2.04923 R12 2.03150 -0.00040 0.00296 0.00020 0.00315 2.03466 R13 2.48787 -0.00027 -0.00081 -0.00051 -0.00132 2.48655 R14 2.03110 -0.00024 -0.00034 -0.00091 -0.00126 2.02984 R15 2.02845 0.00002 0.00011 0.00018 0.00030 2.02875 A1 2.02950 0.00010 0.00009 0.00069 0.00076 2.03026 A2 2.12611 0.00012 0.00190 0.00119 0.00307 2.12918 A3 2.12758 -0.00022 -0.00198 -0.00189 -0.00388 2.12369 A4 2.08444 -0.00056 0.00433 0.00129 0.00488 2.08932 A5 2.16096 0.00190 0.00091 0.01101 0.01120 2.17216 A6 2.03720 -0.00132 -0.00517 -0.01011 -0.01600 2.02120 A7 1.89346 0.00060 0.00972 -0.00101 0.00836 1.90182 A8 2.01617 -0.00154 -0.01343 -0.02100 -0.03447 1.98171 A9 1.90196 -0.00078 0.01064 0.00508 0.01564 1.91761 A10 1.89796 -0.00012 0.00499 -0.00944 -0.00450 1.89346 A11 1.86338 -0.00024 -0.00529 0.01181 0.00635 1.86973 A12 1.88516 0.00215 -0.00630 0.01708 0.01098 1.89613 A13 1.90043 -0.00021 0.00648 -0.00522 0.00126 1.90169 A14 2.01914 -0.00094 -0.01172 -0.02063 -0.03237 1.98677 A15 1.89188 0.00109 0.00325 0.00656 0.00976 1.90165 A16 1.89045 0.00069 0.00631 0.00504 0.01126 1.90171 A17 1.85941 0.00012 -0.00781 0.01585 0.00793 1.86735 A18 1.89619 -0.00069 0.00344 0.00140 0.00481 1.90101 A19 2.04290 -0.00192 -0.00747 -0.01654 -0.02413 2.01877 A20 2.15579 0.00239 0.00149 0.01422 0.01559 2.17138 A21 2.08375 -0.00047 0.00570 0.00360 0.00918 2.09293 A22 2.12845 -0.00018 -0.00232 -0.00193 -0.00425 2.12420 A23 2.12530 0.00017 0.00192 0.00204 0.00396 2.12926 A24 2.02942 0.00001 0.00042 -0.00015 0.00027 2.02968 D1 0.00450 0.00020 0.00654 -0.00664 -0.00033 0.00417 D2 3.10825 0.00066 0.00844 0.06426 0.07293 -3.10200 D3 -3.13862 0.00002 0.01045 -0.02053 -0.01031 3.13426 D4 -0.03487 0.00047 0.01235 0.05037 0.06295 0.02808 D5 -0.10176 -0.00020 -0.17886 0.03470 -0.14386 -0.24562 D6 2.03364 -0.00096 -0.17399 0.00688 -0.16689 1.86675 D7 -2.12433 0.00017 -0.18333 0.01850 -0.16484 -2.28916 D8 3.00293 0.00026 -0.17680 0.10405 -0.07279 2.93014 D9 -1.14485 -0.00050 -0.17193 0.07623 -0.09582 -1.24067 D10 0.98037 0.00063 -0.18127 0.08785 -0.09377 0.88660 D11 -2.02602 0.00053 0.00277 0.04204 0.04473 -1.98129 D12 0.10704 0.00061 0.00795 0.02998 0.03791 0.14496 D13 2.24097 -0.00010 0.00683 0.02253 0.02929 2.27027 D14 0.10698 0.00014 0.01009 0.01862 0.02878 0.13576 D15 2.24005 0.00022 0.01527 0.00656 0.02196 2.26201 D16 -1.90921 -0.00048 0.01416 -0.00088 0.01334 -1.89587 D17 2.12296 0.00094 0.00315 0.03668 0.03977 2.16272 D18 -2.02716 0.00102 0.00833 0.02462 0.03295 -1.99422 D19 0.10677 0.00032 0.00721 0.01717 0.02433 0.13109 D20 0.85469 0.00080 0.19053 0.30756 0.49821 1.35290 D21 -2.32869 0.00101 0.18127 0.34324 0.52449 -1.80421 D22 2.99305 0.00041 0.19585 0.29022 0.48608 -2.80405 D23 -0.19033 0.00062 0.18660 0.32590 0.51236 0.32203 D24 -1.27695 0.00055 0.19178 0.31232 0.50419 -0.77277 D25 1.82285 0.00077 0.18252 0.34800 0.53046 2.35332 D26 0.04552 -0.00010 0.00077 -0.01890 -0.01824 0.02727 D27 -3.10201 -0.00014 0.00236 -0.02514 -0.02289 -3.12490 D28 -3.13879 0.00009 -0.00889 0.01713 0.00834 -3.13045 D29 -0.00313 0.00005 -0.00730 0.01089 0.00370 0.00056 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 1.390830 0.001800 NO RMS Displacement 0.341432 0.001200 NO Predicted change in Energy=-1.384599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.585828 -0.238656 -0.046069 2 1 0 -6.987420 -1.221947 -0.201835 3 1 0 -6.518024 0.092195 0.973657 4 6 0 -6.185911 0.517339 -1.045742 5 1 0 -6.262221 0.151096 -2.055696 6 6 0 -5.569192 1.884495 -0.888001 7 1 0 -5.738980 2.232717 0.123564 8 6 0 -4.024090 1.912562 -1.171832 9 1 0 -3.501147 2.138825 -0.250698 10 6 0 -3.484472 0.621782 -1.737675 11 1 0 -3.677103 0.454558 -2.783715 12 6 0 -2.802182 -0.265597 -1.045985 13 1 0 -2.602122 -0.132826 0.000980 14 1 0 -2.423059 -1.165433 -1.492199 15 1 0 -6.056949 2.588126 -1.554200 16 1 0 -3.807844 2.717941 -1.865043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.074199 1.824578 0.000000 4 C 1.315601 2.092776 2.090220 0.000000 5 H 2.072493 2.418256 3.040705 1.077016 0.000000 6 C 2.500033 3.483127 2.752888 1.508092 2.201925 7 H 2.617940 3.687708 2.431337 2.123569 3.058774 8 C 3.529529 4.421240 3.759862 2.576046 2.982147 9 H 3.899941 4.842652 3.845684 3.235626 3.851313 10 C 3.635972 4.246032 4.102953 2.790601 2.835237 11 H 4.054125 4.520506 4.724404 3.052640 2.702765 12 C 3.913633 4.375318 4.244343 3.473127 3.628363 13 H 3.985389 4.523070 4.041166 3.789708 4.207951 14 H 4.503204 4.743588 4.942753 4.146094 4.097553 15 H 3.247286 4.148654 3.582224 2.136194 2.496547 16 H 4.446046 5.329041 4.722058 3.342021 3.556544 6 7 8 9 10 6 C 0.000000 7 H 1.083212 0.000000 8 C 1.571206 2.172877 0.000000 9 H 2.178910 2.270855 1.083122 0.000000 10 C 2.581173 3.337983 1.509132 2.124335 0.000000 11 H 3.036191 3.983147 2.200986 3.046948 1.076695 12 C 3.507734 4.029168 2.500654 2.627219 1.315825 13 H 3.696401 3.930738 2.753379 2.456011 2.090669 14 H 4.423265 5.015321 3.484249 3.690762 2.093082 15 H 1.084816 1.744223 2.176030 2.903983 3.243118 16 H 2.179814 2.814122 1.084407 1.742283 2.124777 11 12 13 14 15 11 H 0.000000 12 C 2.074564 0.000000 13 H 3.042225 1.074145 0.000000 14 H 2.421779 1.073568 1.824260 0.000000 15 H 3.424542 4.358386 4.664547 5.224769 0.000000 16 H 2.446212 3.253261 3.614233 4.139715 2.274192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008942 -1.019166 -0.224191 2 1 0 2.371432 -1.927961 0.217504 3 1 0 2.204919 -0.887609 -1.272136 4 6 0 1.349516 -0.119700 0.473608 5 1 0 1.164867 -0.287202 1.521372 6 6 0 0.773817 1.150880 -0.099575 7 1 0 1.196674 1.316717 -1.082956 8 6 0 -0.791984 1.128479 -0.227852 9 1 0 -1.059364 1.145544 -1.277314 10 6 0 -1.440171 -0.068424 0.423882 11 1 0 -1.525170 -0.026406 1.496393 12 6 0 -1.903596 -1.111517 -0.230785 13 1 0 -1.824977 -1.187981 -1.299316 14 1 0 -2.371836 -1.936544 0.271837 15 1 0 1.059099 1.996204 0.517570 16 1 0 -1.194795 2.031925 0.216519 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1687054 2.5290145 1.9319597 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 220.9292760430 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= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998186 0.056684 0.014948 -0.013699 Ang= 6.90 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=4723144. 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) = -231.682306857 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 -0.001041935 0.000701043 -0.000371376 2 1 -0.000719070 0.000542728 -0.000214580 3 1 0.000079039 -0.000101350 0.000493618 4 6 0.000533918 -0.001619711 -0.000813445 5 1 -0.000221342 -0.000097829 0.001269057 6 6 -0.002514489 0.002354289 0.000908320 7 1 -0.000454005 0.000636913 -0.000119293 8 6 0.002419556 -0.000815086 0.000970088 9 1 -0.000488216 -0.000819592 0.000536469 10 6 0.003478889 0.000747341 -0.001989355 11 1 -0.000032079 -0.001291605 0.000435603 12 6 0.000115711 0.000411725 -0.001299317 13 1 0.000833792 0.000432744 0.000030297 14 1 -0.000743579 -0.000171946 0.000043503 15 1 -0.001324879 -0.001269361 -0.000263040 16 1 0.000078689 0.000359696 0.000383451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478889 RMS 0.001076076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006001305 RMS 0.001498738 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 1.07D-04 DEPred=-1.38D-03 R=-7.74D-02 Trust test=-7.74D-02 RLast= 1.30D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00405 0.01289 0.01418 0.02574 Eigenvalues --- 0.02682 0.02685 0.02703 0.02772 0.04707 Eigenvalues --- 0.05005 0.06386 0.06935 0.09853 0.12274 Eigenvalues --- 0.13386 0.14588 0.15929 0.15993 0.16000 Eigenvalues --- 0.16002 0.16046 0.16137 0.21998 0.22031 Eigenvalues --- 0.22144 0.28534 0.29249 0.32847 0.34004 Eigenvalues --- 0.35576 0.37213 0.37225 0.37227 0.37230 Eigenvalues --- 0.37231 0.37254 0.38080 0.39712 0.46735 Eigenvalues --- 0.53849 0.54122 RFO step: Lambda=-3.57831489D-04 EMin= 2.39451226D-03 Quartic linear search produced a step of -0.49550. Iteration 1 RMS(Cart)= 0.16920954 RMS(Int)= 0.00829043 Iteration 2 RMS(Cart)= 0.01249511 RMS(Int)= 0.00007839 Iteration 3 RMS(Cart)= 0.00008643 RMS(Int)= 0.00004174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 -0.00020 -0.00003 -0.00033 -0.00036 2.02826 R2 2.02994 0.00044 0.00021 0.00064 0.00086 2.03080 R3 2.48613 -0.00022 0.00178 -0.00173 0.00005 2.48618 R4 2.03526 -0.00114 -0.00047 -0.00195 -0.00241 2.03285 R5 2.84988 0.00104 0.00309 0.00072 0.00382 2.85370 R6 2.04697 0.00016 0.00160 -0.00111 0.00050 2.04747 R7 2.96915 0.00571 -0.00196 0.00871 0.00676 2.97590 R8 2.05000 -0.00007 0.00063 -0.00034 0.00029 2.05030 R9 2.04680 0.00005 0.00248 -0.00172 0.00076 2.04757 R10 2.85185 0.00224 0.00594 -0.00017 0.00577 2.85762 R11 2.04923 0.00004 0.00250 -0.00099 0.00151 2.05074 R12 2.03466 -0.00022 -0.00156 0.00031 -0.00125 2.03340 R13 2.48655 -0.00099 0.00065 -0.00132 -0.00066 2.48589 R14 2.02984 0.00024 0.00062 0.00006 0.00068 2.03052 R15 2.02875 -0.00014 -0.00015 -0.00018 -0.00033 2.02842 A1 2.03026 -0.00002 -0.00038 0.00018 -0.00022 2.03005 A2 2.12918 -0.00038 -0.00152 -0.00081 -0.00234 2.12683 A3 2.12369 0.00040 0.00192 0.00070 0.00261 2.12630 A4 2.08932 -0.00045 -0.00242 -0.00112 -0.00358 2.08574 A5 2.17216 -0.00029 -0.00555 0.00371 -0.00188 2.17028 A6 2.02120 0.00077 0.00793 -0.00207 0.00581 2.02702 A7 1.90182 -0.00170 -0.00414 0.00036 -0.00375 1.89806 A8 1.98171 0.00484 0.01708 0.00351 0.02059 2.00230 A9 1.91761 -0.00234 -0.00775 -0.00677 -0.01457 1.90304 A10 1.89346 -0.00064 0.00223 0.00045 0.00269 1.89615 A11 1.86973 0.00044 -0.00315 -0.00209 -0.00525 1.86449 A12 1.89613 -0.00079 -0.00544 0.00431 -0.00112 1.89502 A13 1.90169 -0.00144 -0.00063 -0.00020 -0.00094 1.90075 A14 1.98677 0.00600 0.01604 0.00653 0.02256 2.00933 A15 1.90165 -0.00230 -0.00484 -0.00559 -0.01036 1.89129 A16 1.90171 -0.00140 -0.00558 0.00569 0.00006 1.90177 A17 1.86735 0.00097 -0.00393 0.00062 -0.00330 1.86405 A18 1.90101 -0.00208 -0.00239 -0.00735 -0.00966 1.89135 A19 2.01877 0.00087 0.01196 -0.00341 0.00858 2.02735 A20 2.17138 0.00059 -0.00772 0.00681 -0.00087 2.17051 A21 2.09293 -0.00146 -0.00455 -0.00313 -0.00764 2.08529 A22 2.12420 0.00019 0.00211 0.00006 0.00217 2.12637 A23 2.12926 -0.00030 -0.00196 -0.00042 -0.00238 2.12687 A24 2.02968 0.00011 -0.00013 0.00036 0.00023 2.02992 D1 0.00417 -0.00018 0.00016 0.00432 0.00452 0.00869 D2 -3.10200 -0.00134 -0.03614 -0.01378 -0.04996 3.13123 D3 3.13426 0.00046 0.00511 0.01172 0.01686 -3.13207 D4 0.02808 -0.00071 -0.03119 -0.00638 -0.03761 -0.00953 D5 -0.24562 0.00017 0.07128 0.06086 0.13212 -0.11350 D6 1.86675 0.00134 0.08269 0.06402 0.14671 2.01346 D7 -2.28916 0.00196 0.08168 0.06705 0.14868 -2.14048 D8 2.93014 -0.00093 0.03607 0.04339 0.07948 3.00962 D9 -1.24067 0.00024 0.04748 0.04654 0.09407 -1.14661 D10 0.88660 0.00086 0.04646 0.04957 0.09604 0.98264 D11 -1.98129 -0.00039 -0.02217 0.01165 -0.01049 -1.99178 D12 0.14496 0.00081 -0.01879 0.02325 0.00451 0.14946 D13 2.27027 0.00052 -0.01452 0.01412 -0.00038 2.26989 D14 0.13576 0.00015 -0.01426 0.01473 0.00046 0.13622 D15 2.26201 0.00136 -0.01088 0.02633 0.01545 2.27746 D16 -1.89587 0.00107 -0.00661 0.01720 0.01056 -1.88530 D17 2.16272 -0.00009 -0.01970 0.01481 -0.00491 2.15781 D18 -1.99422 0.00112 -0.01632 0.02641 0.01008 -1.98413 D19 0.13109 0.00083 -0.01205 0.01728 0.00520 0.13629 D20 1.35290 -0.00140 -0.24687 0.03670 -0.21029 1.14261 D21 -1.80421 -0.00123 -0.25989 0.05657 -0.20332 -2.00753 D22 -2.80405 -0.00021 -0.24086 0.04504 -0.19583 -2.99988 D23 0.32203 -0.00004 -0.25388 0.06491 -0.18886 0.13317 D24 -0.77277 -0.00099 -0.24983 0.04486 -0.20501 -0.97778 D25 2.35332 -0.00082 -0.26285 0.06473 -0.19805 2.15527 D26 0.02727 -0.00088 0.00904 -0.02522 -0.01610 0.01117 D27 -3.12490 -0.00072 0.01134 -0.02443 -0.01300 -3.13790 D28 -3.13045 -0.00069 -0.00413 -0.00456 -0.00878 -3.13923 D29 0.00056 -0.00052 -0.00183 -0.00376 -0.00568 -0.00511 Item Value Threshold Converged? Maximum Force 0.006001 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.704493 0.001800 NO RMS Displacement 0.170737 0.001200 NO Predicted change in Energy=-1.022235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.782959 -0.185638 -0.051905 2 1 0 -7.248757 -1.137850 -0.220176 3 1 0 -6.800622 0.181500 0.957934 4 6 0 -6.222063 0.495206 -1.027983 5 1 0 -6.233597 0.096285 -2.026954 6 6 0 -5.563352 1.843344 -0.857524 7 1 0 -5.735376 2.189553 0.154634 8 6 0 -4.013939 1.859586 -1.138578 9 1 0 -3.491834 2.078355 -0.214686 10 6 0 -3.455032 0.584451 -1.728796 11 1 0 -3.795949 0.329931 -2.717147 12 6 0 -2.593143 -0.200418 -1.119205 13 1 0 -2.229320 0.016249 -0.131659 14 1 0 -2.219579 -1.096094 -1.577890 15 1 0 -6.042186 2.557383 -1.519359 16 1 0 -3.798839 2.675333 -1.821193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073308 0.000000 3 H 1.074652 1.824679 0.000000 4 C 1.315629 2.091297 2.092130 0.000000 5 H 2.069323 2.412071 3.039463 1.075739 0.000000 6 C 2.500647 3.483435 2.754714 1.510111 2.206584 7 H 2.604154 3.674563 2.410875 2.122795 3.064200 8 C 3.609885 4.504678 3.870004 2.597995 2.970745 9 H 3.997958 4.945551 3.990134 3.259136 3.837992 10 C 3.805273 4.431095 4.309740 2.855795 2.836834 11 H 4.036280 4.506787 4.749349 2.960848 2.544226 12 C 4.323645 4.833401 4.707786 3.696116 3.763635 13 H 4.558811 5.151168 4.702268 4.120048 4.430890 14 H 4.897142 5.209392 5.389676 4.342178 4.211386 15 H 3.197863 4.098589 3.515256 2.127530 2.520177 16 H 4.496722 5.385680 4.790976 3.354721 3.552728 6 7 8 9 10 6 C 0.000000 7 H 1.083474 0.000000 8 C 1.574781 2.178215 0.000000 9 H 2.181664 2.276454 1.083527 0.000000 10 C 2.605559 3.365060 1.512185 2.127353 0.000000 11 H 2.978646 3.932772 2.208901 3.067863 1.076031 12 C 3.614911 4.148284 2.502530 2.611246 1.315475 13 H 3.870520 4.134930 2.756201 2.419321 2.091906 14 H 4.509994 5.114484 3.485508 3.681587 2.091255 15 H 1.084970 1.741173 2.178463 2.904469 3.260321 16 H 2.175860 2.808923 1.085207 1.741120 2.120973 11 12 13 14 15 11 H 0.000000 12 C 2.069162 0.000000 13 H 3.039321 1.074505 0.000000 14 H 2.411721 1.073395 1.824551 0.000000 15 H 3.382576 4.434128 4.787591 5.288067 0.000000 16 H 2.510708 3.196316 3.519750 4.095964 2.266633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183939 -0.964773 -0.256538 2 1 0 2.599074 -1.864978 0.154904 3 1 0 2.448836 -0.739378 -1.273349 4 6 0 1.395045 -0.179881 0.445225 5 1 0 1.161309 -0.437027 1.463290 6 6 0 0.791266 1.103965 -0.072100 7 1 0 1.206415 1.314648 -1.050456 8 6 0 -0.779573 1.095196 -0.183099 9 1 0 -1.058063 1.163455 -1.227998 10 6 0 -1.459815 -0.108611 0.429132 11 1 0 -1.372621 -0.210818 1.496743 12 6 0 -2.139524 -1.004382 -0.253557 13 1 0 -2.248893 -0.940463 -1.320568 14 1 0 -2.609821 -1.843119 0.223430 15 1 0 1.087319 1.921128 0.577328 16 1 0 -1.161588 1.987458 0.302297 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6286527 2.2296637 1.7962035 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 218.6295724457 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= 8.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999374 0.033092 0.010087 -0.007344 Ang= 4.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 -0.023936 -0.004787 0.006339 Ang= -2.89 deg. Keep R1 ints in memory in canonical form, NReq=4722849. 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) = -231.683331048 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000475017 0.000037001 0.000138520 2 1 -0.000061497 0.000013182 -0.000022600 3 1 0.000256974 -0.000193214 0.000044851 4 6 0.000256203 0.000082860 0.000040652 5 1 0.000456004 -0.000134115 0.000416116 6 6 -0.000152658 0.000191762 -0.000199819 7 1 0.000280456 0.000362100 -0.000177583 8 6 0.001786095 0.000448206 -0.000389625 9 1 -0.000260873 -0.001261966 0.000166281 10 6 -0.001851185 0.000484065 0.000536856 11 1 -0.000097732 0.000185530 -0.000056144 12 6 0.000229702 -0.000295412 0.000094949 13 1 -0.000028076 0.000005444 -0.000034787 14 1 0.000209422 0.000168809 -0.000138679 15 1 -0.000654798 -0.000711680 -0.000758020 16 1 0.000106977 0.000617426 0.000339030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851185 RMS 0.000513532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001888808 RMS 0.000421408 Search for a local minimum. Step number 10 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 9 8 10 DE= -9.17D-04 DEPred=-1.02D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 2.5227D+00 2.3074D+00 Trust test= 8.97D-01 RLast= 7.69D-01 DXMaxT set to 2.31D+00 ITU= 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00395 0.01315 0.01418 0.02230 Eigenvalues --- 0.02682 0.02684 0.02732 0.02782 0.04756 Eigenvalues --- 0.04886 0.06358 0.06879 0.10000 0.12399 Eigenvalues --- 0.13531 0.14667 0.15937 0.15994 0.16001 Eigenvalues --- 0.16004 0.16043 0.16147 0.21643 0.22064 Eigenvalues --- 0.22458 0.28471 0.29203 0.32867 0.34009 Eigenvalues --- 0.35652 0.37193 0.37223 0.37228 0.37230 Eigenvalues --- 0.37233 0.37246 0.38102 0.39682 0.47828 Eigenvalues --- 0.53915 0.54366 RFO step: Lambda=-1.94781516D-04 EMin= 2.06557313D-03 Quartic linear search produced a step of 0.02698. Iteration 1 RMS(Cart)= 0.02764087 RMS(Int)= 0.00036211 Iteration 2 RMS(Cart)= 0.00044135 RMS(Int)= 0.00001208 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02826 0.00002 -0.00001 0.00004 0.00003 2.02829 R2 2.03080 -0.00003 0.00001 0.00000 0.00001 2.03081 R3 2.48618 0.00031 -0.00010 0.00020 0.00010 2.48628 R4 2.03285 -0.00034 -0.00004 -0.00150 -0.00154 2.03131 R5 2.85370 -0.00008 -0.00007 0.00004 -0.00003 2.85367 R6 2.04747 -0.00009 -0.00007 -0.00068 -0.00076 2.04671 R7 2.97590 0.00000 0.00029 0.00148 0.00177 2.97767 R8 2.05030 0.00028 -0.00003 0.00088 0.00086 2.05115 R9 2.04757 -0.00024 -0.00011 -0.00150 -0.00161 2.04596 R10 2.85762 -0.00119 -0.00017 -0.00387 -0.00404 2.85357 R11 2.05074 0.00027 -0.00010 -0.00009 -0.00018 2.05056 R12 2.03340 0.00004 0.00005 -0.00003 0.00002 2.03342 R13 2.48589 0.00031 -0.00005 0.00020 0.00015 2.48603 R14 2.03052 -0.00004 -0.00002 -0.00013 -0.00015 2.03037 R15 2.02842 -0.00001 0.00000 -0.00001 -0.00001 2.02841 A1 2.03005 -0.00002 0.00001 -0.00023 -0.00022 2.02983 A2 2.12683 -0.00004 0.00002 -0.00016 -0.00014 2.12669 A3 2.12630 0.00007 -0.00003 0.00040 0.00036 2.12666 A4 2.08574 -0.00011 0.00004 -0.00094 -0.00091 2.08483 A5 2.17028 0.00017 0.00025 0.00178 0.00203 2.17231 A6 2.02702 -0.00006 -0.00027 -0.00079 -0.00107 2.02595 A7 1.89806 0.00021 0.00012 -0.00073 -0.00062 1.89744 A8 2.00230 -0.00074 -0.00037 -0.00166 -0.00204 2.00025 A9 1.90304 -0.00011 0.00003 -0.00177 -0.00174 1.90130 A10 1.89615 0.00000 -0.00005 -0.00343 -0.00348 1.89267 A11 1.86449 0.00006 0.00003 0.00300 0.00303 1.86752 A12 1.89502 0.00063 0.00027 0.00494 0.00521 1.90023 A13 1.90075 0.00044 0.00001 -0.00144 -0.00143 1.89932 A14 2.00933 -0.00189 -0.00026 -0.00695 -0.00722 2.00210 A15 1.89129 0.00052 -0.00002 0.00133 0.00132 1.89260 A16 1.90177 0.00050 0.00031 0.00193 0.00222 1.90399 A17 1.86405 -0.00004 0.00012 0.00430 0.00442 1.86847 A18 1.89135 0.00058 -0.00013 0.00166 0.00152 1.89287 A19 2.02735 -0.00040 -0.00042 -0.00301 -0.00348 2.02387 A20 2.17051 0.00038 0.00040 0.00322 0.00356 2.17407 A21 2.08529 0.00002 0.00004 -0.00034 -0.00035 2.08494 A22 2.12637 -0.00001 -0.00006 -0.00024 -0.00031 2.12606 A23 2.12687 -0.00002 0.00004 0.00010 0.00012 2.12700 A24 2.02992 0.00003 0.00001 0.00021 0.00021 2.03012 D1 0.00869 -0.00011 0.00011 -0.00400 -0.00389 0.00480 D2 3.13123 0.00000 0.00062 -0.00104 -0.00042 3.13080 D3 -3.13207 -0.00033 0.00018 -0.01042 -0.01025 3.14087 D4 -0.00953 -0.00022 0.00068 -0.00747 -0.00678 -0.01631 D5 -0.11350 0.00021 -0.00032 0.02636 0.02604 -0.08746 D6 2.01346 -0.00013 -0.00054 0.02022 0.01967 2.03313 D7 -2.14048 0.00009 -0.00044 0.02415 0.02372 -2.11677 D8 3.00962 0.00033 0.00018 0.02922 0.02940 3.03902 D9 -1.14661 -0.00002 -0.00005 0.02308 0.02304 -1.12357 D10 0.98264 0.00020 0.00006 0.02702 0.02708 1.00972 D11 -1.99178 0.00082 0.00092 0.03017 0.03109 -1.96069 D12 0.14946 0.00048 0.00114 0.02668 0.02782 0.17728 D13 2.26989 0.00035 0.00078 0.02513 0.02591 2.29579 D14 0.13622 0.00058 0.00079 0.02551 0.02630 0.16252 D15 2.27746 0.00025 0.00101 0.02201 0.02303 2.30049 D16 -1.88530 0.00011 0.00065 0.02046 0.02111 -1.86419 D17 2.15781 0.00100 0.00094 0.02988 0.03081 2.18862 D18 -1.98413 0.00066 0.00116 0.02638 0.02754 -1.95659 D19 0.13629 0.00053 0.00080 0.02483 0.02563 0.16192 D20 1.14261 0.00010 0.00777 0.02565 0.03342 1.17603 D21 -2.00753 -0.00012 0.00866 0.00656 0.01523 -1.99230 D22 -2.99988 -0.00027 0.00783 0.02034 0.02817 -2.97171 D23 0.13317 -0.00049 0.00873 0.00125 0.00998 0.14315 D24 -0.97778 0.00027 0.00807 0.02738 0.03545 -0.94233 D25 2.15527 0.00005 0.00897 0.00828 0.01726 2.17253 D26 0.01117 0.00012 -0.00093 0.00641 0.00548 0.01666 D27 -3.13790 0.00038 -0.00097 0.01763 0.01667 -3.12123 D28 -3.13923 -0.00011 -0.00001 -0.01329 -0.01331 3.13065 D29 -0.00511 0.00014 -0.00005 -0.00206 -0.00212 -0.00724 Item Value Threshold Converged? Maximum Force 0.001889 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.087745 0.001800 NO RMS Displacement 0.027600 0.001200 NO Predicted change in Energy=-9.978715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.786567 -0.180047 -0.040214 2 1 0 -7.240402 -1.139674 -0.198883 3 1 0 -6.827721 0.206322 0.961742 4 6 0 -6.206625 0.483732 -1.016986 5 1 0 -6.187165 0.060568 -2.004920 6 6 0 -5.562819 1.841054 -0.863404 7 1 0 -5.740062 2.197804 0.143753 8 6 0 -4.010885 1.865617 -1.135029 9 1 0 -3.496694 2.072299 -0.204937 10 6 0 -3.454893 0.596436 -1.735273 11 1 0 -3.770360 0.372725 -2.739414 12 6 0 -2.610241 -0.208791 -1.127942 13 1 0 -2.262601 -0.016552 -0.129653 14 1 0 -2.227801 -1.091972 -1.603224 15 1 0 -6.048386 2.539539 -1.537560 16 1 0 -3.793323 2.688119 -1.808544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073324 0.000000 3 H 1.074658 1.824570 0.000000 4 C 1.315682 2.091276 2.092387 0.000000 5 H 2.068151 2.410738 3.038525 1.074923 0.000000 6 C 2.502009 3.484338 2.757441 1.510098 2.205220 7 H 2.604457 3.675212 2.412077 2.122037 3.063409 8 C 3.617702 4.509758 3.883848 2.597078 2.958226 9 H 3.990421 4.932763 3.992337 3.244487 3.811251 10 C 3.817880 4.438992 4.336133 2.846168 2.797351 11 H 4.085186 4.558820 4.803509 2.985711 2.545166 12 C 4.315748 4.813324 4.725065 3.664135 3.692699 13 H 4.527803 5.103401 4.699057 4.073447 4.350261 14 H 4.904789 5.205826 5.424379 4.319440 4.143220 15 H 3.191098 4.092623 3.506818 2.126588 2.526457 16 H 4.506981 5.396791 4.800143 3.363021 3.559925 6 7 8 9 10 6 C 0.000000 7 H 1.083075 0.000000 8 C 1.575717 2.176163 0.000000 9 H 2.180809 2.273771 1.082674 0.000000 10 C 2.598574 3.364093 1.510047 2.126464 0.000000 11 H 2.981328 3.939961 2.204684 3.063825 1.076042 12 C 3.604104 4.147854 2.503003 2.615552 1.315552 13 H 3.857529 4.131690 2.758594 2.427335 2.091729 14 H 4.502480 5.119623 3.485101 3.684822 2.091390 15 H 1.085422 1.743175 2.183486 2.916389 3.246682 16 H 2.177596 2.800297 1.085111 1.743210 2.120152 11 12 13 14 15 11 H 0.000000 12 C 2.069029 0.000000 13 H 3.039034 1.074425 0.000000 14 H 2.411588 1.073388 1.824596 0.000000 15 H 3.365849 4.420627 4.779955 5.271532 0.000000 16 H 2.495615 3.202342 3.532284 4.096597 2.276140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195692 -0.952315 -0.250188 2 1 0 2.602171 -1.859911 0.153631 3 1 0 2.487919 -0.705128 -1.254374 4 6 0 1.380009 -0.187882 0.443587 5 1 0 1.112649 -0.472427 1.445092 6 6 0 0.785167 1.105449 -0.060252 7 1 0 1.210549 1.328716 -1.030949 8 6 0 -0.784845 1.097320 -0.193967 9 1 0 -1.046358 1.151620 -1.243178 10 6 0 -1.464774 -0.101501 0.423094 11 1 0 -1.414150 -0.171436 1.495667 12 6 0 -2.119534 -1.019261 -0.254907 13 1 0 -2.202488 -0.981112 -1.325446 14 1 0 -2.603064 -1.845406 0.230731 15 1 0 1.076602 1.910616 0.606766 16 1 0 -1.174118 1.993604 0.277849 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6245309 2.2388836 1.7998262 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 218.7631650776 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= 8.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000190 0.002694 -0.001993 Ang= 0.38 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=4722864. 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) = -231.683488473 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.000036851 0.000032440 0.000362439 2 1 -0.000076058 0.000045816 -0.000054996 3 1 -0.000063632 0.000003975 -0.000004932 4 6 0.000450784 -0.000134981 0.000407664 5 1 0.000036861 -0.000134197 -0.000129783 6 6 0.000027114 0.000182493 -0.000044825 7 1 -0.000242343 0.000864365 -0.000117193 8 6 -0.000444793 -0.000162557 0.000064634 9 1 0.000118849 -0.001034917 0.000504176 10 6 0.000516078 0.000778481 -0.001166562 11 1 -0.000565898 -0.000425099 0.000036971 12 6 0.000519748 0.000261045 -0.000067059 13 1 -0.000189819 -0.000130907 0.000126993 14 1 -0.000245316 -0.000119917 0.000078973 15 1 -0.000085199 -0.000684120 -0.000599328 16 1 0.000206771 0.000658080 0.000602829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166562 RMS 0.000405642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701157 RMS 0.000274348 Search for a local minimum. Step number 11 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 9 10 11 DE= -1.57D-04 DEPred=-9.98D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 3.8805D+00 3.6556D-01 Trust test= 1.58D+00 RLast= 1.22D-01 DXMaxT set to 2.31D+00 ITU= 1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00371 0.00559 0.01389 0.01718 Eigenvalues --- 0.02662 0.02701 0.02744 0.03507 0.04909 Eigenvalues --- 0.05273 0.06365 0.06920 0.09998 0.12819 Eigenvalues --- 0.13490 0.14797 0.15937 0.15994 0.16000 Eigenvalues --- 0.16004 0.16084 0.16144 0.22029 0.22351 Eigenvalues --- 0.23727 0.28832 0.29553 0.33501 0.34061 Eigenvalues --- 0.37104 0.37204 0.37226 0.37230 0.37232 Eigenvalues --- 0.37242 0.37477 0.38792 0.40089 0.47426 Eigenvalues --- 0.53928 0.54283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.21492541D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.49735 -1.49735 Iteration 1 RMS(Cart)= 0.16135800 RMS(Int)= 0.01157650 Iteration 2 RMS(Cart)= 0.01536872 RMS(Int)= 0.00010480 Iteration 3 RMS(Cart)= 0.00014021 RMS(Int)= 0.00007206 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02829 0.00000 0.00005 0.00004 0.00008 2.02837 R2 2.03081 0.00000 0.00002 0.00016 0.00018 2.03099 R3 2.48628 0.00023 0.00015 0.00055 0.00070 2.48698 R4 2.03131 0.00017 -0.00231 -0.00516 -0.00747 2.02384 R5 2.85367 -0.00006 -0.00004 0.00035 0.00031 2.85398 R6 2.04671 0.00022 -0.00113 -0.00181 -0.00294 2.04377 R7 2.97767 -0.00012 0.00265 0.00821 0.01086 2.98854 R8 2.05115 -0.00003 0.00128 0.00262 0.00391 2.05506 R9 2.04596 0.00029 -0.00241 -0.00437 -0.00678 2.03917 R10 2.85357 0.00010 -0.00605 -0.01109 -0.01714 2.83643 R11 2.05056 0.00017 -0.00027 -0.00029 -0.00056 2.05000 R12 2.03342 0.00022 0.00003 0.00090 0.00093 2.03436 R13 2.48603 0.00011 0.00022 0.00044 0.00066 2.48669 R14 2.03037 0.00003 -0.00022 -0.00028 -0.00051 2.02986 R15 2.02841 -0.00002 -0.00002 -0.00023 -0.00025 2.02816 A1 2.02983 0.00001 -0.00033 -0.00059 -0.00095 2.02887 A2 2.12669 -0.00007 -0.00022 -0.00154 -0.00178 2.12491 A3 2.12666 0.00006 0.00053 0.00212 0.00262 2.12928 A4 2.08483 0.00012 -0.00136 -0.00336 -0.00473 2.08011 A5 2.17231 -0.00033 0.00304 0.00462 0.00765 2.17996 A6 2.02595 0.00021 -0.00160 -0.00137 -0.00298 2.02297 A7 1.89744 -0.00006 -0.00093 -0.00523 -0.00638 1.89107 A8 2.00025 -0.00034 -0.00306 -0.00433 -0.00749 1.99277 A9 1.90130 0.00017 -0.00260 -0.00710 -0.00967 1.89164 A10 1.89267 0.00028 -0.00521 -0.00902 -0.01437 1.87830 A11 1.86752 -0.00006 0.00454 0.00830 0.01288 1.88041 A12 1.90023 0.00002 0.00780 0.01826 0.02611 1.92633 A13 1.89932 0.00010 -0.00214 -0.00568 -0.00782 1.89150 A14 2.00210 -0.00016 -0.01082 -0.01731 -0.02828 1.97382 A15 1.89260 0.00000 0.00197 0.00120 0.00308 1.89569 A16 1.90399 0.00003 0.00333 0.00953 0.01259 1.91658 A17 1.86847 0.00004 0.00662 0.01630 0.02285 1.89132 A18 1.89287 0.00000 0.00228 -0.00172 0.00040 1.89327 A19 2.02387 0.00012 -0.00521 -0.00954 -0.01484 2.00903 A20 2.17407 -0.00016 0.00533 0.01266 0.01791 2.19198 A21 2.08494 0.00004 -0.00053 -0.00279 -0.00342 2.08152 A22 2.12606 0.00003 -0.00047 -0.00071 -0.00122 2.12484 A23 2.12700 -0.00006 0.00018 -0.00042 -0.00027 2.12672 A24 2.03012 0.00003 0.00031 0.00117 0.00145 2.03158 D1 0.00480 -0.00007 -0.00583 -0.01238 -0.01821 -0.01342 D2 3.13080 -0.00010 -0.00064 -0.02146 -0.02209 3.10871 D3 3.14087 0.00007 -0.01535 -0.01481 -0.03016 3.11071 D4 -0.01631 0.00003 -0.01015 -0.02388 -0.03403 -0.05034 D5 -0.08746 0.00004 0.03899 0.11181 0.15078 0.06332 D6 2.03313 0.00013 0.02946 0.09333 0.12281 2.15594 D7 -2.11677 0.00005 0.03551 0.10870 0.14421 -1.97256 D8 3.03902 0.00001 0.04402 0.10300 0.14700 -3.09716 D9 -1.12357 0.00010 0.03449 0.08451 0.11903 -1.00454 D10 1.00972 0.00001 0.04055 0.09988 0.14042 1.15014 D11 -1.96069 0.00070 0.04655 0.16847 0.21487 -1.74581 D12 0.17728 0.00070 0.04166 0.16449 0.20615 0.38343 D13 2.29579 0.00059 0.03879 0.15155 0.19031 2.48610 D14 0.16252 0.00060 0.03938 0.15210 0.19144 0.35396 D15 2.30049 0.00061 0.03448 0.14812 0.18272 2.48320 D16 -1.86419 0.00050 0.03161 0.13517 0.16688 -1.69731 D17 2.18862 0.00069 0.04614 0.16687 0.21292 2.40154 D18 -1.95659 0.00070 0.04124 0.16289 0.20419 -1.75240 D19 0.16192 0.00059 0.03838 0.14995 0.18836 0.35027 D20 1.17603 -0.00035 0.05004 0.01550 0.06560 1.24162 D21 -1.99230 -0.00002 0.02281 0.02996 0.05288 -1.93942 D22 -2.97171 -0.00030 0.04218 0.00323 0.04528 -2.92643 D23 0.14315 0.00002 0.01494 0.01770 0.03256 0.17571 D24 -0.94233 -0.00024 0.05307 0.02684 0.07991 -0.86242 D25 2.17253 0.00008 0.02584 0.04131 0.06719 2.23972 D26 0.01666 0.00006 0.00821 -0.00179 0.00646 0.02311 D27 -3.12123 -0.00041 0.02496 -0.01212 0.01288 -3.10835 D28 3.13065 0.00039 -0.01993 0.01307 -0.00689 3.12376 D29 -0.00724 -0.00007 -0.00318 0.00274 -0.00047 -0.00771 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.500518 0.001800 NO RMS Displacement 0.163825 0.001200 NO Predicted change in Energy=-5.468191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.837851 -0.136081 0.023490 2 1 0 -7.238465 -1.127778 -0.066877 3 1 0 -7.041545 0.376579 0.945868 4 6 0 -6.121514 0.411426 -0.935206 5 1 0 -5.922302 -0.151162 -1.824470 6 6 0 -5.558668 1.812464 -0.900779 7 1 0 -5.791048 2.249217 0.060951 8 6 0 -3.990670 1.885473 -1.093356 9 1 0 -3.533899 2.003659 -0.122885 10 6 0 -3.424691 0.675616 -1.778074 11 1 0 -3.660970 0.590810 -2.824932 12 6 0 -2.652939 -0.230810 -1.217374 13 1 0 -2.378705 -0.176225 -0.180248 14 1 0 -2.256208 -1.058951 -1.772951 15 1 0 -6.061580 2.402923 -1.663058 16 1 0 -3.755489 2.760018 -1.690587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073369 0.000000 3 H 1.074752 1.824149 0.000000 4 C 1.316055 2.090628 2.094304 0.000000 5 H 2.062381 2.403165 3.034137 1.070972 0.000000 6 C 2.507471 3.487425 2.769620 1.510261 2.200286 7 H 2.605158 3.676337 2.419420 2.116368 3.055136 8 C 3.666124 4.547694 3.967749 2.595828 2.900623 9 H 3.939037 4.851066 4.011632 3.144968 3.639109 10 C 3.943875 4.552505 4.537721 2.837794 2.631306 11 H 4.328331 4.833103 5.068837 3.107655 2.581679 12 C 4.366029 4.811990 4.930354 3.538799 3.326205 13 H 4.463979 4.953340 4.828644 3.863149 3.906555 14 H 5.007030 5.266718 5.687897 4.219528 3.777166 15 H 3.145407 4.049532 3.445707 2.121184 2.562967 16 H 4.563596 5.466490 4.840437 3.418268 3.631524 6 7 8 9 10 6 C 0.000000 7 H 1.081517 0.000000 8 C 1.581465 2.169353 0.000000 9 H 2.177467 2.277897 1.079084 0.000000 10 C 2.572144 3.384949 1.500976 2.124918 0.000000 11 H 2.965815 3.951691 2.187055 3.051778 1.076536 12 C 3.566294 4.199092 2.506703 2.639479 1.315900 13 H 3.819190 4.193451 2.771786 2.467724 2.091117 14 H 4.462281 5.177091 3.484228 3.706049 2.091435 15 H 1.087489 1.751861 2.209294 2.986756 3.154362 16 H 2.184745 2.733551 1.084814 1.754671 2.112300 11 12 13 14 15 11 H 0.000000 12 C 2.067711 0.000000 13 H 3.037582 1.074158 0.000000 14 H 2.408679 1.073257 1.825079 0.000000 15 H 3.224380 4.330590 4.734374 5.145630 0.000000 16 H 2.449721 3.222514 3.577454 4.103553 2.333737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.294432 -0.866562 -0.220298 2 1 0 2.673043 -1.814583 0.111413 3 1 0 2.750825 -0.454614 -1.101828 4 6 0 1.313284 -0.254511 0.407989 5 1 0 0.872158 -0.719572 1.265955 6 6 0 0.753701 1.095986 0.028628 7 1 0 1.250922 1.429805 -0.871935 8 6 0 -0.802029 1.095874 -0.255513 9 1 0 -0.952714 1.071085 -1.323736 10 6 0 -1.517549 -0.057087 0.386079 11 1 0 -1.600805 -0.003600 1.458057 12 6 0 -2.066815 -1.068350 -0.252080 13 1 0 -2.021981 -1.152949 -1.321963 14 1 0 -2.591279 -1.847885 0.266709 15 1 0 0.993807 1.801477 0.820628 16 1 0 -1.224123 2.018737 0.127871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7600531 2.2230645 1.7848659 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 218.9711983866 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= 8.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.005456 0.013794 -0.009039 Ang= -1.99 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=4722901. 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) = -231.684483261 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001458683 0.000512522 0.001482677 2 1 0.000260888 -0.000085394 0.000043363 3 1 -0.000949968 0.000532490 -0.000410913 4 6 -0.000055972 -0.000460498 0.001731749 5 1 -0.000759354 -0.000901301 -0.002568067 6 6 0.002374051 -0.000809517 0.001297316 7 1 -0.002077859 0.003452239 -0.000275907 8 6 -0.009811496 -0.001968069 0.000088269 9 1 0.001796593 -0.000221342 0.002036220 10 6 0.006034360 -0.000822626 -0.006433652 11 1 -0.000879442 -0.001482629 -0.000484227 12 6 0.000205090 0.001617186 0.000684684 13 1 0.000021267 -0.000171710 0.000316789 14 1 -0.000756338 -0.000474714 0.000175275 15 1 0.003030769 -0.000252272 -0.000167739 16 1 0.000108728 0.001535634 0.002484163 ------------------------------------------------------------------- Cartesian Forces: Max 0.009811496 RMS 0.002294312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005811466 RMS 0.001615204 Search for a local minimum. Step number 12 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 11 12 DE= -9.95D-04 DEPred=-5.47D-04 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 3.8805D+00 2.0949D+00 Trust test= 1.82D+00 RLast= 6.98D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00311 0.00513 0.01396 0.01722 Eigenvalues --- 0.02699 0.02738 0.02791 0.03536 0.05033 Eigenvalues --- 0.05582 0.06398 0.07153 0.09891 0.12829 Eigenvalues --- 0.13398 0.15040 0.15939 0.15997 0.16001 Eigenvalues --- 0.16005 0.16129 0.16154 0.22034 0.22495 Eigenvalues --- 0.24960 0.28880 0.30068 0.33765 0.34244 Eigenvalues --- 0.37161 0.37219 0.37227 0.37230 0.37232 Eigenvalues --- 0.37244 0.37995 0.39101 0.47379 0.53622 Eigenvalues --- 0.54240 0.86206 RFO step: Lambda=-1.15279411D-03 EMin= 1.99116248D-04 Quartic linear search produced a step of 0.64279. Iteration 1 RMS(Cart)= 0.15053303 RMS(Int)= 0.03402390 Iteration 2 RMS(Cart)= 0.05933906 RMS(Int)= 0.00126855 Iteration 3 RMS(Cart)= 0.00222691 RMS(Int)= 0.00013391 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00013390 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 -0.00002 0.00005 0.00007 0.00012 2.02849 R2 2.03099 0.00008 0.00011 0.00012 0.00024 2.03122 R3 2.48698 -0.00001 0.00045 0.00058 0.00103 2.48802 R4 2.02384 0.00246 -0.00480 -0.00385 -0.00865 2.01520 R5 2.85398 0.00038 0.00020 0.00064 0.00084 2.85482 R6 2.04377 0.00160 -0.00189 -0.00095 -0.00284 2.04093 R7 2.98854 -0.00321 0.00698 0.00462 0.01160 3.00014 R8 2.05506 -0.00142 0.00251 0.00183 0.00434 2.05940 R9 2.03917 0.00257 -0.00436 -0.00279 -0.00715 2.03203 R10 2.83643 0.00544 -0.01102 -0.00837 -0.01939 2.81704 R11 2.05000 -0.00011 -0.00036 0.00037 0.00001 2.05001 R12 2.03436 0.00078 0.00060 0.00114 0.00174 2.03610 R13 2.48669 -0.00048 0.00042 0.00066 0.00108 2.48777 R14 2.02986 0.00030 -0.00032 -0.00021 -0.00054 2.02932 R15 2.02816 0.00000 -0.00016 -0.00019 -0.00034 2.02782 A1 2.02887 0.00009 -0.00061 -0.00042 -0.00108 2.02780 A2 2.12491 -0.00006 -0.00114 -0.00156 -0.00275 2.12216 A3 2.12928 -0.00002 0.00168 0.00188 0.00352 2.13280 A4 2.08011 0.00113 -0.00304 -0.00225 -0.00530 2.07480 A5 2.17996 -0.00251 0.00492 0.00251 0.00742 2.18738 A6 2.02297 0.00138 -0.00191 -0.00010 -0.00202 2.02095 A7 1.89107 -0.00069 -0.00410 -0.00391 -0.00841 1.88266 A8 1.99277 0.00147 -0.00481 -0.00465 -0.00964 1.98313 A9 1.89164 0.00173 -0.00621 -0.00499 -0.01113 1.88050 A10 1.87830 0.00093 -0.00924 -0.00658 -0.01609 1.86220 A11 1.88041 -0.00040 0.00828 0.00611 0.01443 1.89483 A12 1.92633 -0.00312 0.01678 0.01439 0.03124 1.95757 A13 1.89150 -0.00080 -0.00503 -0.00271 -0.00766 1.88384 A14 1.97382 0.00581 -0.01818 -0.01500 -0.03347 1.94035 A15 1.89569 -0.00235 0.00198 -0.00149 0.00023 1.89592 A16 1.91658 -0.00161 0.00809 0.00909 0.01674 1.93332 A17 1.89132 0.00002 0.01469 0.01274 0.02731 1.91863 A18 1.89327 -0.00127 0.00026 -0.00155 -0.00171 1.89156 A19 2.00903 0.00227 -0.00954 -0.00827 -0.01786 1.99117 A20 2.19198 -0.00283 0.01151 0.00992 0.02137 2.21335 A21 2.08152 0.00059 -0.00220 -0.00199 -0.00425 2.07727 A22 2.12484 0.00020 -0.00078 -0.00041 -0.00123 2.12361 A23 2.12672 -0.00015 -0.00018 -0.00071 -0.00092 2.12580 A24 2.03158 -0.00005 0.00093 0.00104 0.00194 2.03351 D1 -0.01342 0.00029 -0.01171 -0.01256 -0.02427 -0.03769 D2 3.10871 0.00017 -0.01420 -0.00216 -0.01636 3.09235 D3 3.11071 0.00106 -0.01938 -0.02015 -0.03953 3.07119 D4 -0.05034 0.00094 -0.02188 -0.00974 -0.03162 -0.08196 D5 0.06332 -0.00078 0.09692 0.02195 0.11882 0.18215 D6 2.15594 0.00086 0.07894 0.00785 0.08684 2.24278 D7 -1.97256 -0.00086 0.09269 0.01951 0.11220 -1.86036 D8 -3.09716 -0.00089 0.09449 0.03203 0.12648 -2.97068 D9 -1.00454 0.00074 0.07651 0.01793 0.09450 -0.91005 D10 1.15014 -0.00098 0.09026 0.02959 0.11985 1.27000 D11 -1.74581 0.00029 0.13812 0.16978 0.30763 -1.43818 D12 0.38343 0.00150 0.13251 0.16954 0.30203 0.68546 D13 2.48610 0.00200 0.12233 0.15694 0.27924 2.76535 D14 0.35396 0.00100 0.12306 0.15727 0.28027 0.63423 D15 2.48320 0.00221 0.11745 0.15703 0.27466 2.75787 D16 -1.69731 0.00271 0.10727 0.14442 0.25188 -1.44543 D17 2.40154 -0.00065 0.13686 0.16867 0.30538 2.70692 D18 -1.75240 0.00056 0.13125 0.16844 0.29977 -1.45262 D19 0.35027 0.00106 0.12107 0.15583 0.27699 0.62726 D20 1.24162 -0.00138 0.04216 -0.04130 0.00104 1.24266 D21 -1.93942 -0.00052 0.03399 -0.05148 -0.01726 -1.95668 D22 -2.92643 0.00039 0.02911 -0.04844 -0.01956 -2.94600 D23 0.17571 0.00124 0.02093 -0.05862 -0.03786 0.13785 D24 -0.86242 -0.00126 0.05137 -0.02875 0.02259 -0.83983 D25 2.23972 -0.00040 0.04319 -0.03894 0.00429 2.24401 D26 0.02311 -0.00033 0.00415 0.00250 0.00669 0.02980 D27 -3.10835 -0.00124 0.00828 0.01343 0.02175 -3.08660 D28 3.12376 0.00059 -0.00443 -0.00819 -0.01266 3.11110 D29 -0.00771 -0.00032 -0.00030 0.00275 0.00240 -0.00530 Item Value Threshold Converged? Maximum Force 0.005811 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.572150 0.001800 NO RMS Displacement 0.204882 0.001200 NO Predicted change in Energy=-1.497360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.925197 -0.064679 0.090198 2 1 0 -7.277820 -1.078295 0.112496 3 1 0 -7.293354 0.582734 0.865232 4 6 0 -6.062985 0.345835 -0.816173 5 1 0 -5.683192 -0.357860 -1.521701 6 6 0 -5.557779 1.761956 -0.963143 7 1 0 -5.878440 2.319886 -0.095781 8 6 0 -3.974759 1.870478 -1.015658 9 1 0 -3.607994 1.853878 -0.004975 10 6 0 -3.384717 0.755918 -1.810537 11 1 0 -3.562147 0.829964 -2.870704 12 6 0 -2.645053 -0.232972 -1.354361 13 1 0 -2.418143 -0.331878 -0.309406 14 1 0 -2.218797 -0.968818 -2.008825 15 1 0 -6.028872 2.192681 -1.846424 16 1 0 -3.707295 2.808350 -1.490725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073433 0.000000 3 H 1.074877 1.823697 0.000000 4 C 1.316601 2.089592 2.096914 0.000000 5 H 2.055906 2.394256 3.028991 1.066396 0.000000 6 C 2.513156 3.490353 2.783117 1.510705 2.195754 7 H 2.610831 3.680934 2.437873 2.109478 3.040015 8 C 3.697679 4.569267 4.026053 2.593264 2.853124 9 H 3.833243 4.698836 3.994364 2.993196 3.390972 10 C 4.101361 4.713665 4.739955 2.886182 2.570392 11 H 4.569183 5.132949 5.285854 3.272564 2.780210 12 C 4.520476 4.932420 5.215234 3.508122 3.045306 13 H 4.532617 4.934734 5.097448 3.741789 3.482941 14 H 5.231975 5.486866 6.034787 4.234208 3.551421 15 H 3.106377 4.012047 3.397634 2.115046 2.594263 16 H 4.594400 5.515884 4.833603 3.473943 3.732294 6 7 8 9 10 6 C 0.000000 7 H 1.080012 0.000000 8 C 1.587604 2.161513 0.000000 9 H 2.174442 2.319555 1.075301 0.000000 10 C 2.540155 3.406616 1.490714 2.124953 0.000000 11 H 2.913751 3.909639 2.166591 3.043502 1.077459 12 C 3.552007 4.307655 2.511442 2.665153 1.316473 13 H 3.829991 4.364762 2.787870 2.507180 2.090684 14 H 4.438398 5.279043 3.483014 3.730000 2.091268 15 H 1.089788 1.761692 2.239054 3.060453 3.009506 16 H 2.190337 2.626469 1.084818 1.768710 2.102098 11 12 13 14 15 11 H 0.000000 12 C 2.066444 0.000000 13 H 3.036259 1.073872 0.000000 14 H 2.404796 1.073074 1.825776 0.000000 15 H 2.998479 4.192391 4.666175 4.953596 0.000000 16 H 2.416489 3.224375 3.594227 4.092805 2.428022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412237 -0.779718 -0.188324 2 1 0 2.778205 -1.766223 0.024121 3 1 0 2.999653 -0.192668 -0.870729 4 6 0 1.288196 -0.334051 0.332591 5 1 0 0.714278 -0.984778 0.952568 6 6 0 0.726687 1.055183 0.140326 7 1 0 1.302191 1.541023 -0.633742 8 6 0 -0.786551 1.068978 -0.339682 9 1 0 -0.797186 0.926711 -1.405477 10 6 0 -1.577836 0.006229 0.343443 11 1 0 -1.763646 0.198687 1.387163 12 6 0 -2.098960 -1.068361 -0.210442 13 1 0 -1.964221 -1.287058 -1.253140 14 1 0 -2.698958 -1.759116 0.350226 15 1 0 0.867309 1.602196 1.072334 16 1 0 -1.220270 2.031668 -0.090790 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1193478 2.1343261 1.7367856 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 218.6970710175 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: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.004520 0.010553 -0.002347 Ang= -1.34 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=4722956. 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) = -231.686066933 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.002568514 0.001636948 0.002876900 2 1 0.000635898 -0.000210755 0.000404338 3 1 -0.002043836 0.000920651 -0.001529334 4 6 -0.000340951 -0.000583320 0.003388095 5 1 -0.000032109 -0.002949630 -0.005589872 6 6 0.005055799 -0.001170445 0.005895257 7 1 -0.003965552 0.005857132 -0.001089130 8 6 -0.021152098 -0.004577699 -0.003337688 9 1 0.002928668 0.000741061 0.004406205 10 6 0.012084742 -0.001914088 -0.012271743 11 1 -0.001255211 -0.002548451 -0.000820008 12 6 0.000186588 0.002977303 0.001779315 13 1 0.000107396 -0.000474496 0.000634074 14 1 -0.001388402 -0.001009534 0.000143468 15 1 0.006978315 0.001353400 0.000751656 16 1 -0.000367761 0.001951922 0.004358467 ------------------------------------------------------------------- Cartesian Forces: Max 0.021152098 RMS 0.004780849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011690722 RMS 0.003271327 Search for a local minimum. Step number 13 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 12 13 DE= -1.58D-03 DEPred=-1.50D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 3.8805D+00 2.7280D+00 Trust test= 1.06D+00 RLast= 9.09D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00194 0.00449 0.01394 0.01718 Eigenvalues --- 0.02704 0.02739 0.02830 0.03519 0.05213 Eigenvalues --- 0.05590 0.06438 0.07193 0.09649 0.12527 Eigenvalues --- 0.13160 0.15124 0.15925 0.15997 0.16001 Eigenvalues --- 0.16005 0.16124 0.16237 0.22034 0.22471 Eigenvalues --- 0.24840 0.28877 0.30508 0.33749 0.34423 Eigenvalues --- 0.37206 0.37222 0.37229 0.37232 0.37233 Eigenvalues --- 0.37244 0.38004 0.39036 0.48117 0.53672 Eigenvalues --- 0.54239 0.84393 RFO step: Lambda=-2.17698901D-03 EMin= 4.24127625D-04 Quartic linear search produced a step of 0.46854. Iteration 1 RMS(Cart)= 0.13113632 RMS(Int)= 0.01883935 Iteration 2 RMS(Cart)= 0.03563546 RMS(Int)= 0.00037000 Iteration 3 RMS(Cart)= 0.00061623 RMS(Int)= 0.00007969 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00007969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00000 0.00006 0.00016 0.00021 2.02871 R2 2.03122 0.00015 0.00011 -0.00005 0.00006 2.03129 R3 2.48802 -0.00029 0.00048 0.00095 0.00143 2.48945 R4 2.01520 0.00563 -0.00405 0.00095 -0.00310 2.01209 R5 2.85482 0.00080 0.00039 0.00073 0.00113 2.85595 R6 2.04093 0.00333 -0.00133 0.00209 0.00076 2.04169 R7 3.00014 -0.00899 0.00544 -0.00452 0.00091 3.00105 R8 2.05940 -0.00309 0.00204 -0.00069 0.00135 2.06075 R9 2.03203 0.00513 -0.00335 0.00230 -0.00105 2.03097 R10 2.81704 0.01169 -0.00909 0.00256 -0.00653 2.81051 R11 2.05001 -0.00031 0.00000 0.00209 0.00210 2.05211 R12 2.03610 0.00084 0.00082 0.00034 0.00115 2.03726 R13 2.48777 -0.00085 0.00051 0.00118 0.00169 2.48947 R14 2.02932 0.00068 -0.00025 0.00028 0.00002 2.02935 R15 2.02782 0.00005 -0.00016 -0.00008 -0.00024 2.02757 A1 2.02780 0.00014 -0.00051 0.00009 -0.00043 2.02737 A2 2.12216 -0.00003 -0.00129 -0.00145 -0.00275 2.11941 A3 2.13280 -0.00006 0.00165 0.00154 0.00318 2.13598 A4 2.07480 0.00251 -0.00248 0.00139 -0.00112 2.07368 A5 2.18738 -0.00457 0.00348 -0.00390 -0.00045 2.18693 A6 2.02095 0.00206 -0.00095 0.00260 0.00163 2.02257 A7 1.88266 -0.00047 -0.00394 -0.00030 -0.00443 1.87823 A8 1.98313 0.00118 -0.00452 -0.00665 -0.01124 1.97189 A9 1.88050 0.00457 -0.00522 0.00296 -0.00218 1.87832 A10 1.86220 0.00244 -0.00754 0.00576 -0.00196 1.86024 A11 1.89483 -0.00093 0.00676 0.00031 0.00704 1.90188 A12 1.95757 -0.00677 0.01464 -0.00182 0.01282 1.97039 A13 1.88384 -0.00171 -0.00359 0.00226 -0.00123 1.88260 A14 1.94035 0.01088 -0.01568 -0.00327 -0.01913 1.92122 A15 1.89592 -0.00442 0.00011 -0.00437 -0.00448 1.89144 A16 1.93332 -0.00264 0.00784 0.00469 0.01235 1.94567 A17 1.91863 -0.00016 0.01280 0.00226 0.01499 1.93361 A18 1.89156 -0.00201 -0.00080 -0.00166 -0.00280 1.88876 A19 1.99117 0.00448 -0.00837 0.00035 -0.00804 1.98313 A20 2.21335 -0.00556 0.01001 0.00085 0.01085 2.22420 A21 2.07727 0.00115 -0.00199 -0.00061 -0.00263 2.07464 A22 2.12361 0.00045 -0.00058 0.00068 0.00009 2.12370 A23 2.12580 -0.00021 -0.00043 -0.00116 -0.00161 2.12419 A24 2.03351 -0.00021 0.00091 0.00061 0.00150 2.03501 D1 -0.03769 0.00080 -0.01137 -0.00051 -0.01188 -0.04956 D2 3.09235 0.00055 -0.00767 0.00848 0.00080 3.09316 D3 3.07119 0.00245 -0.01852 0.00655 -0.01196 3.05923 D4 -0.08196 0.00220 -0.01481 0.01554 0.00072 -0.08123 D5 0.18215 -0.00117 0.05567 -0.05466 0.00097 0.18311 D6 2.24278 0.00225 0.04069 -0.05167 -0.01097 2.23182 D7 -1.86036 -0.00224 0.05257 -0.05642 -0.00384 -1.86420 D8 -2.97068 -0.00141 0.05926 -0.04592 0.01330 -2.95738 D9 -0.91005 0.00202 0.04428 -0.04294 0.00137 -0.90868 D10 1.27000 -0.00247 0.05616 -0.04768 0.00850 1.27849 D11 -1.43818 -0.00056 0.14414 0.11096 0.25497 -1.18322 D12 0.68546 0.00178 0.14151 0.11621 0.25766 0.94312 D13 2.76535 0.00307 0.13084 0.10943 0.24028 3.00563 D14 0.63423 0.00116 0.13132 0.11054 0.24181 0.87604 D15 2.75787 0.00350 0.12869 0.11579 0.24451 3.00238 D16 -1.44543 0.00479 0.11802 0.10901 0.22713 -1.21830 D17 2.70692 -0.00227 0.14308 0.11350 0.25654 2.96346 D18 -1.45262 0.00008 0.14046 0.11876 0.25924 -1.19338 D19 0.62726 0.00136 0.12978 0.11198 0.24186 0.86912 D20 1.24266 -0.00243 0.00049 -0.11348 -0.11288 1.12978 D21 -1.95668 -0.00094 -0.00809 -0.10131 -0.10926 -2.06594 D22 -2.94600 0.00085 -0.00917 -0.10969 -0.11898 -3.06498 D23 0.13785 0.00235 -0.01774 -0.09751 -0.11536 0.02248 D24 -0.83983 -0.00225 0.01058 -0.10510 -0.09454 -0.93437 D25 2.24401 -0.00075 0.00201 -0.09293 -0.09092 2.15310 D26 0.02980 -0.00060 0.00313 -0.00044 0.00271 0.03251 D27 -3.08660 -0.00231 0.01019 -0.00646 0.00374 -3.08286 D28 3.11110 0.00105 -0.00593 0.01230 0.00636 3.11747 D29 -0.00530 -0.00066 0.00113 0.00628 0.00740 0.00209 Item Value Threshold Converged? Maximum Force 0.011691 0.000450 NO RMS Force 0.003271 0.000300 NO Maximum Displacement 0.410359 0.001800 NO RMS Displacement 0.163725 0.001200 NO Predicted change in Energy=-2.010467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.010693 0.012549 0.139735 2 1 0 -7.361696 -0.994907 0.259433 3 1 0 -7.444564 0.746475 0.794364 4 6 0 -6.075382 0.314541 -0.737437 5 1 0 -5.631284 -0.469591 -1.304548 6 6 0 -5.559781 1.706793 -1.019967 7 1 0 -5.953413 2.362367 -0.256704 8 6 0 -3.977397 1.811056 -0.935060 9 1 0 -3.692068 1.666985 0.091053 10 6 0 -3.350450 0.795395 -1.822368 11 1 0 -3.553176 0.952418 -2.869497 12 6 0 -2.559563 -0.197309 -1.469530 13 1 0 -2.309749 -0.381274 -0.441435 14 1 0 -2.113386 -0.848485 -2.196241 15 1 0 -5.953829 2.014372 -1.989149 16 1 0 -3.680113 2.795792 -1.283135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073545 0.000000 3 H 1.074910 1.823576 0.000000 4 C 1.317359 2.088781 2.099439 0.000000 5 H 2.054551 2.390883 3.028570 1.064753 0.000000 6 C 2.514064 3.490408 2.786829 1.511303 2.196075 7 H 2.607038 3.677084 2.437085 2.107030 3.036730 8 C 3.686556 4.555626 4.018145 2.584600 2.841340 9 H 3.708476 4.536539 3.927240 2.862811 3.205186 10 C 4.226117 4.860984 4.859161 2.972129 2.659047 11 H 4.679022 5.299726 5.348756 3.363642 2.964744 12 C 4.737756 5.165846 5.466186 3.627525 3.088176 13 H 4.753076 5.137113 5.400495 3.840803 3.432981 14 H 5.493795 5.796252 6.317364 4.379287 3.648875 15 H 3.107475 4.011728 3.402617 2.114470 2.596687 16 H 4.567686 5.504813 4.763066 3.491662 3.803978 6 7 8 9 10 6 C 0.000000 7 H 1.080414 0.000000 8 C 1.588087 2.160730 0.000000 9 H 2.173546 2.391270 1.074745 0.000000 10 C 2.521038 3.417911 1.487260 2.130153 0.000000 11 H 2.831308 3.817824 2.158534 3.048730 1.078070 12 C 3.581763 4.420533 2.515838 2.682085 1.317368 13 H 3.906076 4.564864 2.798397 2.527789 2.091551 14 H 4.448675 5.368164 3.484002 3.748539 2.091041 15 H 1.090501 1.767050 2.249161 3.092488 2.879462 16 H 2.188224 2.531661 1.085928 1.778410 2.097865 11 12 13 14 15 11 H 0.000000 12 C 2.066167 0.000000 13 H 3.036500 1.073885 0.000000 14 H 2.401982 1.072946 1.826524 0.000000 15 H 2.768735 4.084432 4.627511 4.794564 0.000000 16 H 2.435300 3.201411 3.560914 4.070522 2.505765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504356 -0.725303 -0.180578 2 1 0 2.890084 -1.719796 -0.059352 3 1 0 3.125690 -0.039386 -0.727291 4 6 0 1.320281 -0.385993 0.286616 5 1 0 0.720152 -1.131164 0.753805 6 6 0 0.718330 0.998561 0.218066 7 1 0 1.340355 1.593547 -0.434903 8 6 0 -0.739998 1.010201 -0.410556 9 1 0 -0.653359 0.748434 -1.449329 10 6 0 -1.618357 0.057702 0.319631 11 1 0 -1.789974 0.330106 1.348503 12 6 0 -2.225066 -1.005838 -0.166422 13 1 0 -2.103803 -1.305568 -1.190476 14 1 0 -2.883945 -1.602913 0.434072 15 1 0 0.750903 1.422752 1.222155 16 1 0 -1.153380 2.008010 -0.297726 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6166931 1.9992158 1.6778421 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 217.8559734301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000239 0.003463 0.005353 Ang= -0.73 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=4722943. 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) = -231.688190004 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.002813266 0.001698059 0.002146044 2 1 0.000805908 -0.000175221 0.000888302 3 1 -0.002137018 0.000920643 -0.002336341 4 6 -0.000411529 0.000591114 0.005125208 5 1 0.001507185 -0.004666458 -0.006829443 6 6 0.005625340 -0.001236848 0.010551781 7 1 -0.004068930 0.005968772 -0.002359668 8 6 -0.025124490 -0.004421368 -0.007970793 9 1 0.003086625 0.001302333 0.004969608 10 6 0.012609303 -0.003422340 -0.013250973 11 1 -0.000476118 -0.002094974 -0.000775171 12 6 -0.001113486 0.003316011 0.002407715 13 1 0.000341851 -0.000487273 0.000586268 14 1 -0.001372714 -0.001253296 0.000158663 15 1 0.008521070 0.002737826 0.001544364 16 1 -0.000606264 0.001223020 0.005144437 ------------------------------------------------------------------- Cartesian Forces: Max 0.025124490 RMS 0.005705021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013459885 RMS 0.003740191 Search for a local minimum. Step number 14 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 13 14 DE= -2.12D-03 DEPred=-2.01D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-01 DXNew= 4.5880D+00 2.3661D+00 Trust test= 1.06D+00 RLast= 7.89D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00226 0.00423 0.01399 0.01695 Eigenvalues --- 0.02700 0.02740 0.02798 0.03392 0.04992 Eigenvalues --- 0.05577 0.06461 0.07198 0.09441 0.11856 Eigenvalues --- 0.12979 0.14623 0.15890 0.15995 0.16001 Eigenvalues --- 0.16008 0.16125 0.16153 0.21490 0.22180 Eigenvalues --- 0.23158 0.28816 0.29669 0.33199 0.34296 Eigenvalues --- 0.36672 0.37222 0.37228 0.37230 0.37234 Eigenvalues --- 0.37244 0.37587 0.38048 0.40901 0.51132 Eigenvalues --- 0.54018 0.54492 RFO step: Lambda=-5.15761635D-03 EMin= 1.19154830D-03 Quartic linear search produced a step of 0.44953. Iteration 1 RMS(Cart)= 0.09221153 RMS(Int)= 0.00340739 Iteration 2 RMS(Cart)= 0.00492829 RMS(Int)= 0.00022805 Iteration 3 RMS(Cart)= 0.00001524 RMS(Int)= 0.00022793 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02871 0.00000 0.00010 0.00010 0.00020 2.02890 R2 2.03129 0.00007 0.00003 -0.00042 -0.00039 2.03089 R3 2.48945 -0.00115 0.00064 0.00030 0.00095 2.49039 R4 2.01209 0.00770 -0.00140 0.01779 0.01640 2.02849 R5 2.85595 0.00044 0.00051 -0.00117 -0.00066 2.85529 R6 2.04169 0.00344 0.00034 0.01073 0.01107 2.05276 R7 3.00105 -0.01346 0.00041 -0.02805 -0.02764 2.97341 R8 2.06075 -0.00368 0.00061 -0.00930 -0.00870 2.05205 R9 2.03097 0.00539 -0.00047 0.01758 0.01711 2.04809 R10 2.81051 0.01339 -0.00293 0.03665 0.03372 2.84424 R11 2.05211 -0.00071 0.00094 0.00557 0.00651 2.05861 R12 2.03726 0.00054 0.00052 0.00095 0.00147 2.03872 R13 2.48947 -0.00163 0.00076 -0.00033 0.00043 2.48990 R14 2.02935 0.00072 0.00001 0.00142 0.00143 2.03078 R15 2.02757 0.00008 -0.00011 0.00007 -0.00004 2.02753 A1 2.02737 0.00020 -0.00019 0.00253 0.00213 2.02949 A2 2.11941 0.00034 -0.00124 0.00083 -0.00062 2.11879 A3 2.13598 -0.00049 0.00143 -0.00231 -0.00110 2.13488 A4 2.07368 0.00299 -0.00050 0.01366 0.01315 2.08683 A5 2.18693 -0.00406 -0.00020 -0.02166 -0.02187 2.16506 A6 2.02257 0.00107 0.00073 0.00800 0.00872 2.03130 A7 1.87823 0.00103 -0.00199 0.01383 0.01180 1.89003 A8 1.97189 -0.00247 -0.00505 -0.01779 -0.02313 1.94876 A9 1.87832 0.00672 -0.00098 0.02954 0.02762 1.90594 A10 1.86024 0.00400 -0.00088 0.04710 0.04653 1.90678 A11 1.90188 -0.00148 0.00317 -0.01783 -0.01435 1.88753 A12 1.97039 -0.00758 0.00576 -0.05284 -0.04689 1.92351 A13 1.88260 -0.00139 -0.00056 0.01818 0.01756 1.90016 A14 1.92122 0.00925 -0.00860 0.02942 0.02064 1.94187 A15 1.89144 -0.00351 -0.00201 -0.01050 -0.01254 1.87889 A16 1.94567 -0.00243 0.00555 -0.01179 -0.00663 1.93903 A17 1.93361 -0.00093 0.00674 -0.02895 -0.02219 1.91142 A18 1.88876 -0.00090 -0.00126 0.00389 0.00259 1.89135 A19 1.98313 0.00498 -0.00361 0.02338 0.01934 2.00247 A20 2.22420 -0.00663 0.00488 -0.02754 -0.02308 2.20111 A21 2.07464 0.00171 -0.00118 0.00656 0.00496 2.07960 A22 2.12370 0.00047 0.00004 0.00262 0.00254 2.12624 A23 2.12419 -0.00008 -0.00072 -0.00171 -0.00255 2.12165 A24 2.03501 -0.00036 0.00067 -0.00027 0.00028 2.03529 D1 -0.04956 0.00122 -0.00534 0.03822 0.03288 -0.01668 D2 3.09316 0.00088 0.00036 0.03016 0.03052 3.12368 D3 3.05923 0.00298 -0.00538 0.07816 0.07279 3.13202 D4 -0.08123 0.00264 0.00033 0.07011 0.07043 -0.01081 D5 0.18311 -0.00081 0.00043 -0.08478 -0.08425 0.09887 D6 2.23182 0.00335 -0.00493 -0.02822 -0.03295 2.19887 D7 -1.86420 -0.00311 -0.00173 -0.08649 -0.08853 -1.95273 D8 -2.95738 -0.00113 0.00598 -0.09262 -0.08654 -3.04392 D9 -0.90868 0.00302 0.00062 -0.03607 -0.03525 -0.94392 D10 1.27849 -0.00344 0.00382 -0.09434 -0.09082 1.18767 D11 -1.18322 -0.00133 0.11462 0.00925 0.12403 -1.05918 D12 0.94312 0.00042 0.11583 0.02410 0.14036 1.08348 D13 3.00563 0.00255 0.10801 0.03942 0.14775 -3.12981 D14 0.87604 0.00109 0.10870 0.04624 0.15494 1.03098 D15 3.00238 0.00284 0.10992 0.06108 0.17126 -3.10955 D16 -1.21830 0.00497 0.10210 0.07641 0.17866 -1.03965 D17 2.96346 -0.00254 0.11532 0.02434 0.13908 3.10254 D18 -1.19338 -0.00078 0.11654 0.03918 0.15540 -1.03798 D19 0.86912 0.00134 0.10872 0.05451 0.16280 1.03192 D20 1.12978 -0.00166 -0.05074 -0.05215 -0.10287 1.02691 D21 -2.06594 -0.00016 -0.04912 0.00173 -0.04723 -2.11317 D22 -3.06498 0.00114 -0.05349 -0.01753 -0.07116 -3.13613 D23 0.02248 0.00264 -0.05186 0.03636 -0.01551 0.00697 D24 -0.93437 -0.00216 -0.04250 -0.05855 -0.10113 -1.03549 D25 2.15310 -0.00066 -0.04087 -0.00466 -0.04548 2.10762 D26 0.03251 -0.00075 0.00122 -0.02567 -0.02436 0.00815 D27 -3.08286 -0.00243 0.00168 -0.05545 -0.05367 -3.13653 D28 3.11747 0.00088 0.00286 0.03109 0.03385 -3.13187 D29 0.00209 -0.00079 0.00332 0.00131 0.00454 0.00663 Item Value Threshold Converged? Maximum Force 0.013460 0.000450 NO RMS Force 0.003740 0.000300 NO Maximum Displacement 0.283130 0.001800 NO RMS Displacement 0.092462 0.001200 NO Predicted change in Energy=-3.347265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.034129 0.059408 0.180752 2 1 0 -7.384639 -0.937498 0.370607 3 1 0 -7.499672 0.843811 0.749054 4 6 0 -6.090402 0.297829 -0.707667 5 1 0 -5.649292 -0.520460 -1.244394 6 6 0 -5.568547 1.676746 -1.038171 7 1 0 -6.027584 2.387349 -0.356763 8 6 0 -4.003760 1.755544 -0.893199 9 1 0 -3.734912 1.529981 0.132212 10 6 0 -3.318991 0.818488 -1.851509 11 1 0 -3.542031 0.994802 -2.892219 12 6 0 -2.501562 -0.162809 -1.527579 13 1 0 -2.256708 -0.381982 -0.504414 14 1 0 -2.048508 -0.785949 -2.274307 15 1 0 -5.865190 1.937951 -2.049581 16 1 0 -3.700619 2.773965 -1.133310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073650 0.000000 3 H 1.074703 1.824697 0.000000 4 C 1.317859 2.088961 2.099089 0.000000 5 H 2.070039 2.406986 3.042857 1.073429 0.000000 6 C 2.499897 3.480965 2.759927 1.510953 2.208339 7 H 2.592560 3.664052 2.402579 2.119711 3.063715 8 C 3.635021 4.503335 3.968583 2.552142 2.830425 9 H 3.612447 4.412006 3.876177 2.787818 3.124773 10 C 4.302154 4.954874 4.923582 3.043054 2.755299 11 H 4.744772 5.398653 5.380018 3.428153 3.074393 12 C 4.848911 5.296008 5.583677 3.710015 3.180615 13 H 4.846444 5.231628 5.528329 3.898802 3.475108 14 H 5.621241 5.957586 6.442982 4.468315 3.754577 15 H 3.141613 4.053918 3.420677 2.131070 2.595905 16 H 4.495316 5.441391 4.658497 3.467490 3.829218 6 7 8 9 10 6 C 0.000000 7 H 1.086274 0.000000 8 C 1.573462 2.186963 0.000000 9 H 2.180264 2.496101 1.083801 0.000000 10 C 2.541382 3.468726 1.505104 2.148106 0.000000 11 H 2.830071 3.813882 2.188150 3.077466 1.078846 12 C 3.609692 4.506323 2.517760 2.672377 1.317598 13 H 3.935928 4.680865 2.787895 2.499196 2.093858 14 H 4.470298 5.438735 3.491368 3.741500 2.089762 15 H 1.085899 1.758967 2.198958 3.076483 2.788469 16 H 2.168432 2.483398 1.089372 1.774885 2.117862 11 12 13 14 15 11 H 0.000000 12 C 2.069995 0.000000 13 H 3.041250 1.074643 0.000000 14 H 2.404891 1.072923 1.827309 0.000000 15 H 2.645115 3.999959 4.559690 4.694379 0.000000 16 H 2.506857 3.196534 3.527094 4.087093 2.494763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538049 -0.702721 -0.180603 2 1 0 2.939023 -1.696408 -0.113290 3 1 0 3.169516 0.035054 -0.640954 4 6 0 1.340014 -0.412748 0.285636 5 1 0 0.742758 -1.186494 0.729318 6 6 0 0.726771 0.967493 0.242650 7 1 0 1.392529 1.619087 -0.316082 8 6 0 -0.686506 0.953673 -0.448899 9 1 0 -0.574645 0.602396 -1.468073 10 6 0 -1.659851 0.097243 0.315605 11 1 0 -1.819674 0.399123 1.338950 12 6 0 -2.304338 -0.952528 -0.152030 13 1 0 -2.170859 -1.296050 -1.161502 14 1 0 -2.988088 -1.509733 0.458848 15 1 0 0.645643 1.353935 1.254211 16 1 0 -1.061035 1.976617 -0.455573 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9482369 1.9265600 1.6498210 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 217.2577837080 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004323 0.002998 0.005130 Ang= 0.84 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=4722956. 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) = -231.691753964 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001218545 -0.001308012 -0.001397928 2 1 0.000098659 0.000082383 0.000823095 3 1 0.000140779 0.000235667 -0.000325282 4 6 -0.003021368 0.000976817 0.002502002 5 1 0.000705972 0.000001712 -0.001198449 6 6 0.005409209 -0.003777828 0.006915333 7 1 0.001760675 0.001615562 -0.002789328 8 6 -0.011454493 0.001511691 -0.004769456 9 1 0.000747364 0.001036368 -0.000973839 10 6 0.001934063 -0.001894867 -0.003625747 11 1 0.000580669 0.000210196 0.000680207 12 6 -0.002150518 0.001797587 0.001295227 13 1 0.000401474 0.000105445 -0.000186240 14 1 0.000283247 -0.000412061 0.000132045 15 1 0.003110387 0.001205680 -0.000806488 16 1 0.000235336 -0.001386340 0.003724848 ------------------------------------------------------------------- Cartesian Forces: Max 0.011454493 RMS 0.002688422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009665444 RMS 0.001628943 Search for a local minimum. Step number 15 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 14 15 DE= -3.56D-03 DEPred=-3.35D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 4.5880D+00 1.6550D+00 Trust test= 1.06D+00 RLast= 5.52D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00265 0.00421 0.01403 0.01696 Eigenvalues --- 0.02703 0.02738 0.02799 0.03464 0.04819 Eigenvalues --- 0.05474 0.06477 0.06998 0.09124 0.11890 Eigenvalues --- 0.13094 0.14475 0.15958 0.15985 0.16002 Eigenvalues --- 0.16010 0.16060 0.16137 0.20048 0.22256 Eigenvalues --- 0.23442 0.28720 0.29245 0.32777 0.33927 Eigenvalues --- 0.35609 0.37223 0.37228 0.37230 0.37233 Eigenvalues --- 0.37251 0.37373 0.38454 0.40409 0.50282 Eigenvalues --- 0.53900 0.54366 RFO step: Lambda=-1.00149647D-03 EMin= 1.17684072D-03 Quartic linear search produced a step of 0.35283. Iteration 1 RMS(Cart)= 0.08066576 RMS(Int)= 0.00260203 Iteration 2 RMS(Cart)= 0.00373990 RMS(Int)= 0.00012144 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00012139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02890 0.00004 0.00007 0.00008 0.00015 2.02906 R2 2.03089 -0.00006 -0.00014 -0.00021 -0.00035 2.03054 R3 2.49039 -0.00147 0.00033 -0.00271 -0.00237 2.48802 R4 2.02849 0.00089 0.00578 -0.00208 0.00371 2.03220 R5 2.85529 0.00039 -0.00023 -0.00009 -0.00033 2.85496 R6 2.05276 -0.00144 0.00391 -0.00627 -0.00236 2.05040 R7 2.97341 -0.00967 -0.00975 -0.01957 -0.02932 2.94409 R8 2.05205 0.00019 -0.00307 0.00402 0.00095 2.05300 R9 2.04809 -0.00095 0.00604 -0.00579 0.00025 2.04834 R10 2.84424 0.00168 0.01190 -0.00576 0.00614 2.85037 R11 2.05861 -0.00205 0.00230 -0.00579 -0.00349 2.05512 R12 2.03872 -0.00074 0.00052 -0.00223 -0.00171 2.03701 R13 2.48990 -0.00171 0.00015 -0.00312 -0.00297 2.48693 R14 2.03078 -0.00011 0.00051 -0.00088 -0.00038 2.03041 R15 2.02753 0.00027 -0.00002 0.00076 0.00075 2.02828 A1 2.02949 -0.00009 0.00075 -0.00074 -0.00010 2.02939 A2 2.11879 0.00098 -0.00022 0.00672 0.00639 2.12518 A3 2.13488 -0.00088 -0.00039 -0.00581 -0.00630 2.12858 A4 2.08683 0.00027 0.00464 0.00118 0.00570 2.09253 A5 2.16506 0.00150 -0.00772 0.01280 0.00496 2.17002 A6 2.03130 -0.00177 0.00308 -0.01395 -0.01099 2.02031 A7 1.89003 0.00131 0.00416 0.01507 0.01915 1.90918 A8 1.94876 0.00130 -0.00816 0.00202 -0.00627 1.94249 A9 1.90594 0.00164 0.00974 0.00328 0.01246 1.91841 A10 1.90678 -0.00111 0.01642 -0.01111 0.00541 1.91219 A11 1.88753 0.00013 -0.00506 0.00168 -0.00344 1.88409 A12 1.92351 -0.00323 -0.01654 -0.01051 -0.02698 1.89653 A13 1.90016 -0.00024 0.00620 0.00163 0.00781 1.90797 A14 1.94187 0.00161 0.00728 -0.00492 0.00228 1.94414 A15 1.87889 0.00030 -0.00443 0.01867 0.01419 1.89309 A16 1.93903 -0.00071 -0.00234 -0.00798 -0.01046 1.92857 A17 1.91142 -0.00120 -0.00783 -0.01073 -0.01859 1.89283 A18 1.89135 0.00023 0.00091 0.00397 0.00479 1.89615 A19 2.00247 0.00158 0.00682 -0.00058 0.00609 2.00856 A20 2.20111 -0.00314 -0.00814 -0.00737 -0.01567 2.18544 A21 2.07960 0.00156 0.00175 0.00796 0.00955 2.08915 A22 2.12624 -0.00001 0.00090 -0.00107 -0.00022 2.12602 A23 2.12165 0.00045 -0.00090 0.00343 0.00249 2.12413 A24 2.03529 -0.00044 0.00010 -0.00232 -0.00226 2.03303 D1 -0.01668 0.00042 0.01160 -0.00031 0.01122 -0.00546 D2 3.12368 0.00070 0.01077 0.03038 0.04122 -3.11829 D3 3.13202 0.00000 0.02568 -0.03029 -0.00468 3.12734 D4 -0.01081 0.00027 0.02485 0.00039 0.02532 0.01451 D5 0.09887 0.00016 -0.02972 -0.01516 -0.04473 0.05413 D6 2.19887 0.00044 -0.01163 -0.01784 -0.02929 2.16958 D7 -1.95273 -0.00165 -0.03123 -0.02751 -0.05891 -2.01164 D8 -3.04392 0.00043 -0.03053 0.01464 -0.01585 -3.05977 D9 -0.94392 0.00071 -0.01244 0.01196 -0.00040 -0.94432 D10 1.18767 -0.00138 -0.03204 0.00229 -0.03003 1.15764 D11 -1.05918 -0.00035 0.04376 0.08775 0.13164 -0.92754 D12 1.08348 -0.00034 0.04952 0.07559 0.12531 1.20879 D13 -3.12981 0.00105 0.05213 0.08911 0.14144 -2.98837 D14 1.03098 0.00137 0.05467 0.10051 0.15517 1.18615 D15 -3.10955 0.00138 0.06043 0.08835 0.14884 -2.96071 D16 -1.03965 0.00277 0.06303 0.10187 0.16496 -0.87468 D17 3.10254 -0.00108 0.04907 0.08948 0.13829 -3.04235 D18 -1.03798 -0.00107 0.05483 0.07732 0.13196 -0.90602 D19 1.03192 0.00032 0.05744 0.09084 0.14809 1.18001 D20 1.02691 0.00055 -0.03630 0.05049 0.01421 1.04112 D21 -2.11317 0.00047 -0.01666 0.03836 0.02175 -2.09142 D22 -3.13613 0.00087 -0.02511 0.04365 0.01849 -3.11765 D23 0.00697 0.00079 -0.00547 0.03152 0.02602 0.03300 D24 -1.03549 -0.00089 -0.03568 0.02810 -0.00760 -1.04309 D25 2.10762 -0.00097 -0.01605 0.01596 -0.00006 2.10756 D26 0.00815 -0.00029 -0.00860 -0.00878 -0.01734 -0.00919 D27 -3.13653 0.00000 -0.01894 0.00817 -0.01073 3.13592 D28 -3.13187 -0.00038 0.01194 -0.02139 -0.00948 -3.14135 D29 0.00663 -0.00008 0.00160 -0.00444 -0.00287 0.00377 Item Value Threshold Converged? Maximum Force 0.009665 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.224158 0.001800 NO RMS Displacement 0.081001 0.001200 NO Predicted change in Energy=-8.272913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.051295 0.087034 0.212885 2 1 0 -7.384130 -0.899598 0.474950 3 1 0 -7.531496 0.902063 0.722516 4 6 0 -6.100808 0.284425 -0.676529 5 1 0 -5.633568 -0.556467 -1.157211 6 6 0 -5.568467 1.643203 -1.067412 7 1 0 -6.050920 2.405952 -0.465145 8 6 0 -4.024861 1.723660 -0.872475 9 1 0 -3.775233 1.426198 0.139510 10 6 0 -3.298305 0.858434 -1.871787 11 1 0 -3.476030 1.106611 -2.905605 12 6 0 -2.502188 -0.144988 -1.569673 13 1 0 -2.301480 -0.421893 -0.551110 14 1 0 -2.016529 -0.728006 -2.328777 15 1 0 -5.798198 1.844784 -2.109936 16 1 0 -3.713035 2.755768 -1.014690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073732 0.000000 3 H 1.074518 1.824552 0.000000 4 C 1.316604 2.091586 2.094200 0.000000 5 H 2.073935 2.417883 3.043487 1.075392 0.000000 6 C 2.501919 3.484444 2.758009 1.510779 2.202464 7 H 2.614930 3.686176 2.421637 2.132616 3.070679 8 C 3.607749 4.470092 3.938973 2.533643 2.804994 9 H 3.539961 4.306505 3.837202 2.716222 3.010956 10 C 4.361864 5.029097 4.965100 3.100347 2.822414 11 H 4.852529 5.543128 5.445356 3.540371 3.236924 12 C 4.891393 5.346333 5.625334 3.732582 3.185119 13 H 4.837710 5.207142 5.543288 3.866459 3.389437 14 H 5.698527 6.058174 6.510174 4.520649 3.805912 15 H 3.171031 4.090043 3.451931 2.140316 2.588589 16 H 4.446691 5.390517 4.586366 3.453020 3.831405 6 7 8 9 10 6 C 0.000000 7 H 1.085022 0.000000 8 C 1.557945 2.176317 0.000000 9 H 2.172427 2.550348 1.083933 0.000000 10 C 2.533085 3.456927 1.508351 2.143626 0.000000 11 H 2.836402 3.778120 2.194443 3.076423 1.077941 12 C 3.584963 4.507858 2.509275 2.647749 1.316029 13 H 3.899281 4.697063 2.770688 2.462589 2.092149 14 H 4.453081 5.437934 3.487818 3.718343 2.090115 15 H 1.086402 1.756165 2.165803 3.054113 2.697975 16 H 2.164072 2.426948 1.087524 1.761762 2.122850 11 12 13 14 15 11 H 0.000000 12 C 2.073543 0.000000 13 H 3.042949 1.074445 0.000000 14 H 2.414268 1.073318 1.826199 0.000000 15 H 2.563289 3.887770 4.449135 4.579100 0.000000 16 H 2.520208 3.191950 3.507838 4.091654 2.525343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568571 -0.669072 -0.164608 2 1 0 2.983618 -1.659193 -0.147436 3 1 0 3.193835 0.101737 -0.576298 4 6 0 1.357070 -0.417499 0.285305 5 1 0 0.754692 -1.216823 0.678612 6 6 0 0.705674 0.945448 0.262642 7 1 0 1.367369 1.652817 -0.226300 8 6 0 -0.660829 0.907134 -0.484615 9 1 0 -0.520768 0.468475 -1.465876 10 6 0 -1.693764 0.134253 0.296937 11 1 0 -1.908255 0.522570 1.279362 12 6 0 -2.314851 -0.945687 -0.127224 13 1 0 -2.127047 -1.361884 -1.099819 14 1 0 -3.038538 -1.455304 0.479884 15 1 0 0.536864 1.291883 1.278395 16 1 0 -1.012990 1.928252 -0.611141 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1878636 1.8968674 1.6406258 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 217.3986070611 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= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009243 0.003822 -0.001559 Ang= 1.16 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=4722941. 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) = -231.692537773 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.000770280 -0.000571297 0.000196382 2 1 -0.000307757 0.000186726 -0.000378422 3 1 -0.000227184 0.000118323 -0.000003397 4 6 0.000002232 0.000681467 0.000659202 5 1 -0.000287555 0.000429831 -0.000560577 6 6 0.001771310 -0.001847996 0.002326041 7 1 0.000493074 0.000176765 -0.001025144 8 6 -0.002249737 0.000941972 -0.001966098 9 1 0.000140458 0.000794343 -0.000354598 10 6 -0.000463571 -0.000348335 -0.000431726 11 1 0.000419291 -0.000094570 0.000392494 12 6 0.000185554 -0.000281400 -0.000090509 13 1 -0.000053118 -0.000155177 -0.000030772 14 1 0.000314653 -0.000123417 0.000157213 15 1 -0.000122169 0.000379064 -0.000171833 16 1 -0.000385760 -0.000286298 0.001281747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326041 RMS 0.000788830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180294 RMS 0.000494767 Search for a local minimum. Step number 16 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 15 16 DE= -7.84D-04 DEPred=-8.27D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 4.5880D+00 1.3445D+00 Trust test= 9.47D-01 RLast= 4.48D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00316 0.00396 0.01470 0.01701 Eigenvalues --- 0.02736 0.02767 0.02847 0.03460 0.04401 Eigenvalues --- 0.05305 0.06405 0.06637 0.09125 0.11919 Eigenvalues --- 0.13137 0.14542 0.15771 0.15960 0.16000 Eigenvalues --- 0.16016 0.16074 0.16134 0.19446 0.22067 Eigenvalues --- 0.23372 0.28377 0.29213 0.32192 0.33721 Eigenvalues --- 0.35143 0.37213 0.37225 0.37230 0.37232 Eigenvalues --- 0.37250 0.37319 0.38446 0.39052 0.50074 Eigenvalues --- 0.54070 0.54317 RFO step: Lambda=-2.74783270D-04 EMin= 1.43365903D-03 Quartic linear search produced a step of 0.03123. Iteration 1 RMS(Cart)= 0.05954378 RMS(Int)= 0.00178324 Iteration 2 RMS(Cart)= 0.00224283 RMS(Int)= 0.00002783 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00002776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02906 -0.00017 0.00000 -0.00057 -0.00056 2.02850 R2 2.03054 0.00019 -0.00001 0.00052 0.00051 2.03105 R3 2.48802 -0.00026 -0.00007 -0.00071 -0.00079 2.48723 R4 2.03220 -0.00021 0.00012 0.00133 0.00145 2.03364 R5 2.85496 -0.00076 -0.00001 -0.00353 -0.00354 2.85141 R6 2.05040 -0.00066 -0.00007 -0.00177 -0.00184 2.04856 R7 2.94409 -0.00218 -0.00092 -0.01155 -0.01246 2.93163 R8 2.05300 0.00026 0.00003 0.00083 0.00086 2.05386 R9 2.04834 -0.00052 0.00001 0.00027 0.00028 2.04862 R10 2.85037 0.00077 0.00019 0.00518 0.00537 2.85574 R11 2.05512 -0.00055 -0.00011 -0.00171 -0.00182 2.05330 R12 2.03701 -0.00047 -0.00005 -0.00092 -0.00098 2.03604 R13 2.48693 0.00071 -0.00009 0.00093 0.00083 2.48777 R14 2.03041 0.00000 -0.00001 -0.00001 -0.00002 2.03038 R15 2.02828 0.00010 0.00002 0.00041 0.00044 2.02872 A1 2.02939 -0.00006 0.00000 -0.00007 -0.00011 2.02928 A2 2.12518 0.00001 0.00020 0.00138 0.00154 2.12672 A3 2.12858 0.00005 -0.00020 -0.00119 -0.00143 2.12715 A4 2.09253 -0.00001 0.00018 0.00298 0.00312 2.09566 A5 2.17002 0.00080 0.00015 0.00292 0.00304 2.17306 A6 2.02031 -0.00078 -0.00034 -0.00554 -0.00591 2.01439 A7 1.90918 0.00037 0.00060 0.00916 0.00972 1.91890 A8 1.94249 0.00096 -0.00020 0.00621 0.00598 1.94847 A9 1.91841 -0.00040 0.00039 0.00011 0.00052 1.91892 A10 1.91219 -0.00066 0.00017 0.00092 0.00100 1.91319 A11 1.88409 -0.00017 -0.00011 -0.00954 -0.00967 1.87442 A12 1.89653 -0.00015 -0.00084 -0.00746 -0.00831 1.88822 A13 1.90797 -0.00024 0.00024 0.00394 0.00421 1.91218 A14 1.94414 0.00086 0.00007 0.00999 0.01000 1.95415 A15 1.89309 -0.00034 0.00044 0.00181 0.00216 1.89525 A16 1.92857 -0.00041 -0.00033 -0.00803 -0.00837 1.92020 A17 1.89283 -0.00041 -0.00058 -0.01635 -0.01692 1.87592 A18 1.89615 0.00051 0.00015 0.00808 0.00815 1.90430 A19 2.00856 0.00034 0.00019 0.00513 0.00532 2.01388 A20 2.18544 -0.00023 -0.00049 -0.00780 -0.00829 2.17715 A21 2.08915 -0.00010 0.00030 0.00265 0.00295 2.09210 A22 2.12602 -0.00009 -0.00001 -0.00034 -0.00035 2.12567 A23 2.12413 0.00036 0.00008 0.00275 0.00282 2.12696 A24 2.03303 -0.00028 -0.00007 -0.00240 -0.00247 2.03056 D1 -0.00546 -0.00024 0.00035 -0.00126 -0.00089 -0.00635 D2 -3.11829 -0.00062 0.00129 -0.01719 -0.01592 -3.13421 D3 3.12734 0.00033 -0.00015 0.01698 0.01685 -3.13900 D4 0.01451 -0.00005 0.00079 0.00105 0.00182 0.01633 D5 0.05413 -0.00007 -0.00140 -0.07160 -0.07303 -0.01890 D6 2.16958 -0.00002 -0.00091 -0.06029 -0.06120 2.10838 D7 -2.01164 0.00016 -0.00184 -0.06555 -0.06740 -2.07904 D8 -3.05977 -0.00044 -0.00049 -0.08705 -0.08756 3.13585 D9 -0.94432 -0.00039 -0.00001 -0.07575 -0.07572 -1.02005 D10 1.15764 -0.00022 -0.00094 -0.08100 -0.08192 1.07572 D11 -0.92754 -0.00052 0.00411 -0.06214 -0.05804 -0.98558 D12 1.20879 -0.00063 0.00391 -0.06294 -0.05903 1.14976 D13 -2.98837 0.00030 0.00442 -0.04577 -0.04134 -3.02971 D14 1.18615 0.00013 0.00485 -0.04598 -0.04116 1.14499 D15 -2.96071 0.00002 0.00465 -0.04679 -0.04215 -3.00285 D16 -0.87468 0.00095 0.00515 -0.02962 -0.02446 -0.89914 D17 -3.04235 -0.00053 0.00432 -0.06126 -0.05695 -3.09930 D18 -0.90602 -0.00064 0.00412 -0.06207 -0.05793 -0.96395 D19 1.18001 0.00029 0.00462 -0.04490 -0.04025 1.13976 D20 1.04112 0.00035 0.00044 0.00797 0.00846 1.04958 D21 -2.09142 0.00020 0.00068 0.00989 0.01061 -2.08081 D22 -3.11765 0.00035 0.00058 0.01424 0.01480 -3.10285 D23 0.03300 0.00020 0.00081 0.01615 0.01695 0.04995 D24 -1.04309 -0.00008 -0.00024 -0.00551 -0.00578 -1.04887 D25 2.10756 -0.00023 0.00000 -0.00360 -0.00363 2.10393 D26 -0.00919 0.00020 -0.00054 0.00313 0.00259 -0.00661 D27 3.13592 0.00023 -0.00034 -0.00034 -0.00067 3.13525 D28 -3.14135 0.00004 -0.00030 0.00512 0.00482 -3.13652 D29 0.00377 0.00007 -0.00009 0.00165 0.00156 0.00533 Item Value Threshold Converged? Maximum Force 0.002180 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.239236 0.001800 NO RMS Displacement 0.059941 0.001200 NO Predicted change in Energy=-1.459723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.002827 0.062324 0.220750 2 1 0 -7.348169 -0.929965 0.440668 3 1 0 -7.434174 0.856082 0.803034 4 6 0 -6.108396 0.294720 -0.716444 5 1 0 -5.697145 -0.522031 -1.283810 6 6 0 -5.574799 1.661442 -1.068774 7 1 0 -6.050648 2.414679 -0.451227 8 6 0 -4.035627 1.738054 -0.890536 9 1 0 -3.774005 1.466638 0.125890 10 6 0 -3.308224 0.844316 -1.868196 11 1 0 -3.477539 1.064274 -2.909251 12 6 0 -2.521301 -0.155011 -1.528802 13 1 0 -2.334583 -0.404440 -0.500538 14 1 0 -2.030942 -0.765050 -2.263588 15 1 0 -5.808440 1.895076 -2.104189 16 1 0 -3.719726 2.766068 -1.045475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073435 0.000000 3 H 1.074787 1.824464 0.000000 4 C 1.316187 2.091841 2.093234 0.000000 5 H 2.076049 2.422006 3.044895 1.076157 0.000000 6 C 2.501862 3.484056 2.758541 1.508904 2.197445 7 H 2.625218 3.696712 2.432394 2.137264 3.072852 8 C 3.584314 4.456834 3.898228 2.531777 2.832542 9 H 3.522271 4.314794 3.772021 2.744504 3.104920 10 C 4.315704 4.979968 4.915188 3.077263 2.813424 11 H 4.819592 5.493698 5.429491 3.510274 3.175700 12 C 4.815833 5.270486 5.531374 3.705325 3.206355 13 H 4.746644 5.128167 5.412398 3.844100 3.454586 14 H 5.619264 5.967671 6.420838 4.488028 3.802639 15 H 3.192316 4.102184 3.489193 2.139380 2.554959 16 H 4.437602 5.388402 4.567511 3.452762 3.844293 6 7 8 9 10 6 C 0.000000 7 H 1.084049 0.000000 8 C 1.551351 2.170512 0.000000 9 H 2.169799 2.532775 1.084082 0.000000 10 C 2.538529 3.463341 1.511192 2.140237 0.000000 11 H 2.853500 3.806095 2.200148 3.076015 1.077425 12 C 3.582594 4.496750 2.506843 2.633822 1.316469 13 H 3.884554 4.664654 2.763319 2.442393 2.092333 14 H 4.458067 5.436300 3.488490 3.705172 2.092329 15 H 1.086856 1.749552 2.154177 3.048891 2.722291 16 H 2.159175 2.431008 1.086560 1.750302 2.130572 11 12 13 14 15 11 H 0.000000 12 C 2.075256 0.000000 13 H 3.043907 1.074432 0.000000 14 H 2.419907 1.073550 1.824988 0.000000 15 H 2.602202 3.916531 4.463984 4.622896 0.000000 16 H 2.535433 3.194140 3.502527 4.099339 2.498446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.525841 -0.698470 -0.187446 2 1 0 2.937442 -1.687441 -0.118291 3 1 0 3.130955 0.034613 -0.689039 4 6 0 1.350107 -0.398244 0.322321 5 1 0 0.769364 -1.154808 0.820781 6 6 0 0.711272 0.966940 0.251944 7 1 0 1.371053 1.657998 -0.260198 8 6 0 -0.659151 0.920548 -0.473644 9 1 0 -0.531567 0.497434 -1.463558 10 6 0 -1.682531 0.123514 0.301685 11 1 0 -1.904545 0.493228 1.289038 12 6 0 -2.282640 -0.960681 -0.142703 13 1 0 -2.081183 -1.358902 -1.120067 14 1 0 -2.999910 -1.495154 0.450907 15 1 0 0.551108 1.353500 1.255027 16 1 0 -1.020111 1.937883 -0.597538 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9656989 1.9365718 1.6643522 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 217.7237853739 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= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002393 -0.000619 0.000012 Ang= 0.28 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=4723027. 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) = -231.692600438 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.000422221 0.000074924 -0.000376136 2 1 0.000150238 -0.000051188 0.000044890 3 1 0.000199408 -0.000077017 0.000302874 4 6 -0.000126554 0.000107519 -0.000922389 5 1 -0.000326722 0.000403082 0.000904416 6 6 0.000490151 -0.000458831 -0.000600257 7 1 0.000261289 -0.000043761 0.000477002 8 6 0.002034281 0.000251536 0.000733016 9 1 -0.000727533 -0.000348747 -0.000124286 10 6 -0.000992317 0.000255458 0.000963764 11 1 0.000415424 0.000084937 0.000123286 12 6 0.000026265 -0.000196690 -0.000629389 13 1 -0.000045302 0.000049465 -0.000014380 14 1 0.000121475 0.000157156 0.000006947 15 1 -0.000832242 -0.000520771 -0.000304261 16 1 -0.000225641 0.000312927 -0.000585097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034281 RMS 0.000523822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996631 RMS 0.000373247 Search for a local minimum. Step number 17 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 15 16 17 DE= -6.27D-05 DEPred=-1.46D-04 R= 4.29D-01 Trust test= 4.29D-01 RLast= 2.39D-01 DXMaxT set to 2.73D+00 ITU= 0 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00298 0.00363 0.01493 0.01693 Eigenvalues --- 0.02726 0.02805 0.02850 0.03484 0.05060 Eigenvalues --- 0.05298 0.06378 0.06519 0.09639 0.12172 Eigenvalues --- 0.13326 0.14507 0.15844 0.15963 0.16001 Eigenvalues --- 0.16024 0.16080 0.16230 0.20053 0.22017 Eigenvalues --- 0.23297 0.28068 0.29433 0.31595 0.33627 Eigenvalues --- 0.34792 0.37168 0.37226 0.37230 0.37231 Eigenvalues --- 0.37258 0.37328 0.38219 0.38574 0.50960 Eigenvalues --- 0.54078 0.54285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.43752582D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65024 0.34976 Iteration 1 RMS(Cart)= 0.03765974 RMS(Int)= 0.00060905 Iteration 2 RMS(Cart)= 0.00078427 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 0.00001 0.00020 -0.00030 -0.00011 2.02839 R2 2.03105 0.00003 -0.00018 0.00044 0.00026 2.03132 R3 2.48723 0.00004 0.00028 -0.00030 -0.00002 2.48721 R4 2.03364 -0.00091 -0.00051 -0.00102 -0.00153 2.03211 R5 2.85141 -0.00024 0.00124 -0.00259 -0.00135 2.85006 R6 2.04856 0.00013 0.00064 -0.00060 0.00005 2.04860 R7 2.93163 0.00068 0.00436 -0.00343 0.00093 2.93256 R8 2.05386 0.00036 -0.00030 0.00097 0.00067 2.05453 R9 2.04862 -0.00020 -0.00010 -0.00087 -0.00096 2.04765 R10 2.85574 -0.00073 -0.00188 0.00008 -0.00180 2.85394 R11 2.05330 0.00031 0.00064 -0.00041 0.00023 2.05353 R12 2.03604 -0.00017 0.00034 -0.00036 -0.00002 2.03602 R13 2.48777 -0.00011 -0.00029 0.00046 0.00017 2.48794 R14 2.03038 -0.00003 0.00001 -0.00002 -0.00001 2.03037 R15 2.02872 -0.00004 -0.00015 0.00007 -0.00008 2.02864 A1 2.02928 -0.00001 0.00004 -0.00022 -0.00017 2.02911 A2 2.12672 -0.00017 -0.00054 -0.00060 -0.00113 2.12559 A3 2.12715 0.00018 0.00050 0.00080 0.00131 2.12847 A4 2.09566 -0.00043 -0.00109 0.00004 -0.00104 2.09462 A5 2.17306 0.00005 -0.00106 0.00239 0.00133 2.17440 A6 2.01439 0.00037 0.00207 -0.00237 -0.00029 2.01410 A7 1.91890 -0.00034 -0.00340 0.00251 -0.00089 1.91801 A8 1.94847 0.00100 -0.00209 0.00087 -0.00121 1.94726 A9 1.91892 -0.00080 -0.00018 -0.00230 -0.00249 1.91643 A10 1.91319 -0.00073 -0.00035 -0.00277 -0.00310 1.91009 A11 1.87442 0.00026 0.00338 -0.00218 0.00121 1.87563 A12 1.88822 0.00060 0.00291 0.00375 0.00666 1.89488 A13 1.91218 -0.00064 -0.00147 -0.00302 -0.00449 1.90769 A14 1.95415 0.00019 -0.00350 -0.00081 -0.00430 1.94985 A15 1.89525 -0.00011 -0.00076 -0.00098 -0.00171 1.89355 A16 1.92020 0.00039 0.00293 0.00179 0.00471 1.92491 A17 1.87592 0.00043 0.00592 -0.00115 0.00475 1.88066 A18 1.90430 -0.00025 -0.00285 0.00416 0.00132 1.90562 A19 2.01388 -0.00029 -0.00186 -0.00086 -0.00273 2.01115 A20 2.17715 0.00090 0.00290 0.00217 0.00506 2.18221 A21 2.09210 -0.00061 -0.00103 -0.00124 -0.00228 2.08982 A22 2.12567 -0.00006 0.00012 -0.00059 -0.00047 2.12519 A23 2.12696 0.00000 -0.00099 0.00134 0.00035 2.12731 A24 2.03056 0.00006 0.00086 -0.00075 0.00012 2.03068 D1 -0.00635 0.00005 0.00031 -0.00148 -0.00118 -0.00753 D2 -3.13421 0.00020 0.00557 -0.00736 -0.00178 -3.13599 D3 -3.13900 -0.00038 -0.00589 0.00171 -0.00419 3.14000 D4 0.01633 -0.00024 -0.00064 -0.00417 -0.00480 0.01153 D5 -0.01890 -0.00002 0.02554 0.00084 0.02640 0.00749 D6 2.10838 -0.00051 0.02140 -0.00036 0.02104 2.12942 D7 -2.07904 0.00035 0.02357 0.00338 0.02695 -2.05209 D8 3.13585 0.00013 0.03063 -0.00481 0.02582 -3.12151 D9 -1.02005 -0.00036 0.02648 -0.00601 0.02047 -0.99958 D10 1.07572 0.00050 0.02865 -0.00227 0.02638 1.10209 D11 -0.98558 0.00019 0.02030 0.02217 0.04247 -0.94311 D12 1.14976 0.00036 0.02065 0.02178 0.04243 1.19219 D13 -3.02971 0.00010 0.01446 0.02580 0.04026 -2.98945 D14 1.14499 -0.00008 0.01439 0.02401 0.03841 1.18340 D15 -3.00285 0.00009 0.01474 0.02362 0.03837 -2.96449 D16 -0.89914 -0.00018 0.00855 0.02765 0.03620 -0.86294 D17 -3.09930 0.00017 0.01992 0.02201 0.04192 -3.05738 D18 -0.96395 0.00035 0.02026 0.02161 0.04187 -0.92208 D19 1.13976 0.00008 0.01408 0.02564 0.03971 1.17947 D20 1.04958 0.00029 -0.00296 0.04262 0.03965 1.08922 D21 -2.08081 0.00006 -0.00371 0.03482 0.03110 -2.04971 D22 -3.10285 -0.00013 -0.00518 0.03947 0.03428 -3.06857 D23 0.04995 -0.00036 -0.00593 0.03167 0.02574 0.07569 D24 -1.04887 0.00047 0.00202 0.04158 0.04362 -1.00525 D25 2.10393 0.00024 0.00127 0.03379 0.03507 2.13900 D26 -0.00661 0.00012 -0.00091 0.00490 0.00400 -0.00261 D27 3.13525 0.00029 0.00024 0.00615 0.00639 -3.14155 D28 -3.13652 -0.00012 -0.00169 -0.00322 -0.00491 -3.14143 D29 0.00533 0.00005 -0.00055 -0.00197 -0.00251 0.00281 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.124809 0.001800 NO RMS Displacement 0.037683 0.001200 NO Predicted change in Energy=-5.610863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.016849 0.074123 0.227951 2 1 0 -7.356783 -0.914945 0.469464 3 1 0 -7.472023 0.880131 0.774425 4 6 0 -6.098696 0.286634 -0.690827 5 1 0 -5.662850 -0.543275 -1.217764 6 6 0 -5.570715 1.646123 -1.075092 7 1 0 -6.053803 2.411599 -0.478530 8 6 0 -4.033309 1.735973 -0.883975 9 1 0 -3.781269 1.451363 0.130717 10 6 0 -3.295473 0.863242 -1.871274 11 1 0 -3.433671 1.123926 -2.907503 12 6 0 -2.527471 -0.157137 -1.551389 13 1 0 -2.367114 -0.445694 -0.528934 14 1 0 -2.025554 -0.744640 -2.296599 15 1 0 -5.802510 1.850127 -2.117530 16 1 0 -3.728453 2.769626 -1.023629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 H 1.074926 1.824439 0.000000 4 C 1.316176 2.091136 2.094094 0.000000 5 H 2.074749 2.419563 3.044340 1.075348 0.000000 6 C 2.502080 3.483498 2.760874 1.508189 2.195975 7 H 2.624951 3.696261 2.434469 2.136015 3.070927 8 C 3.591606 4.461462 3.912481 2.530555 2.821664 9 H 3.517843 4.300984 3.789766 2.720660 3.055704 10 C 4.344892 5.013506 4.944045 3.095802 2.830166 11 H 4.875687 5.563427 5.470313 3.566100 3.256381 12 C 4.834670 5.289647 5.561828 3.700155 3.176635 13 H 4.739527 5.110166 5.432923 3.806208 3.368366 14 H 5.653030 6.008503 6.460270 4.498057 3.799257 15 H 3.182781 4.093156 3.477294 2.137222 2.560753 16 H 4.432351 5.382395 4.562621 3.448776 3.841210 6 7 8 9 10 6 C 0.000000 7 H 1.084073 0.000000 8 C 1.551843 2.168698 0.000000 9 H 2.166569 2.541190 1.083571 0.000000 10 C 2.534469 3.456231 1.510239 2.142394 0.000000 11 H 2.863107 3.797777 2.197461 3.075520 1.077416 12 C 3.569305 4.492711 2.509353 2.643627 1.316559 13 H 3.864847 4.664584 2.768019 2.456379 2.092138 14 H 4.447020 5.430839 3.489989 3.714408 2.092577 15 H 1.087210 1.750635 2.159806 3.049433 2.705516 16 H 2.158434 2.415072 1.086682 1.753032 2.130791 11 12 13 14 15 11 H 0.000000 12 C 2.073974 0.000000 13 H 3.042834 1.074426 0.000000 14 H 2.418168 1.073508 1.825012 0.000000 15 H 2.600543 3.882719 4.426780 4.585878 0.000000 16 H 2.518770 3.207308 3.526506 4.107356 2.518692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545089 -0.679384 -0.175219 2 1 0 2.962193 -1.667162 -0.125644 3 1 0 3.159573 0.073867 -0.634011 4 6 0 1.350591 -0.406257 0.305294 5 1 0 0.761565 -1.184489 0.756709 6 6 0 0.701554 0.954484 0.263253 7 1 0 1.360929 1.662755 -0.225409 8 6 0 -0.658426 0.915074 -0.483149 9 1 0 -0.515595 0.479766 -1.465102 10 6 0 -1.697194 0.136625 0.288731 11 1 0 -1.953496 0.543609 1.252837 12 6 0 -2.280842 -0.966496 -0.130563 13 1 0 -2.049871 -1.400649 -1.085841 14 1 0 -3.014645 -1.479985 0.461281 15 1 0 0.530675 1.312510 1.275500 16 1 0 -1.005960 1.935496 -0.620405 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0494177 1.9256673 1.6566313 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 217.6776310257 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000577 0.001627 -0.001336 Ang= 0.25 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=4722999. 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) = -231.692648113 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.000274021 0.000085486 -0.000090080 2 1 0.000100008 -0.000090703 0.000124644 3 1 0.000143600 -0.000081641 0.000060398 4 6 -0.000405257 0.000029921 -0.000601478 5 1 -0.000158661 -0.000011593 0.000278551 6 6 -0.000061095 -0.000072981 0.000024952 7 1 -0.000139039 -0.000050832 0.000303950 8 6 0.000696305 -0.000004215 -0.000172309 9 1 -0.000101293 -0.000140756 0.000057000 10 6 0.000305214 0.000682962 0.000309935 11 1 0.000050348 -0.000158302 0.000096860 12 6 -0.000155224 -0.000012064 -0.000045512 13 1 0.000065777 0.000049690 0.000049429 14 1 -0.000115057 0.000031330 -0.000032124 15 1 -0.000152311 -0.000175186 -0.000009652 16 1 0.000200707 -0.000081117 -0.000354567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696305 RMS 0.000224854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000948006 RMS 0.000239394 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -4.77D-05 DEPred=-5.61D-05 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.5880D+00 4.8434D-01 Trust test= 8.50D-01 RLast= 1.61D-01 DXMaxT set to 2.73D+00 ITU= 1 0 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00312 0.00384 0.01491 0.01775 Eigenvalues --- 0.02727 0.02790 0.02928 0.03469 0.04960 Eigenvalues --- 0.05339 0.06479 0.06542 0.09477 0.11905 Eigenvalues --- 0.13340 0.14209 0.15895 0.15990 0.16001 Eigenvalues --- 0.16030 0.16047 0.16160 0.20014 0.22006 Eigenvalues --- 0.22957 0.28659 0.29609 0.30969 0.33568 Eigenvalues --- 0.34372 0.37185 0.37226 0.37230 0.37235 Eigenvalues --- 0.37277 0.37350 0.37802 0.38577 0.51802 Eigenvalues --- 0.54159 0.54219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-7.33595377D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75681 0.14852 0.09467 Iteration 1 RMS(Cart)= 0.01130913 RMS(Int)= 0.00006911 Iteration 2 RMS(Cart)= 0.00009779 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00008 0.00008 0.00005 0.00013 2.02852 R2 2.03132 -0.00009 -0.00011 -0.00001 -0.00012 2.03120 R3 2.48721 0.00010 0.00008 0.00006 0.00014 2.48735 R4 2.03211 -0.00019 0.00024 -0.00058 -0.00035 2.03176 R5 2.85006 0.00021 0.00066 -0.00024 0.00042 2.85049 R6 2.04860 0.00019 0.00016 0.00021 0.00037 2.04897 R7 2.93256 0.00095 0.00095 0.00024 0.00119 2.93375 R8 2.05453 0.00001 -0.00024 0.00024 0.00000 2.05453 R9 2.04765 0.00007 0.00021 -0.00022 -0.00002 2.04764 R10 2.85394 -0.00052 -0.00007 -0.00115 -0.00122 2.85272 R11 2.05353 0.00002 0.00012 -0.00023 -0.00012 2.05342 R12 2.03602 -0.00014 0.00010 -0.00027 -0.00017 2.03585 R13 2.48794 -0.00018 -0.00012 -0.00016 -0.00028 2.48765 R14 2.03037 0.00004 0.00000 0.00011 0.00011 2.03049 R15 2.02864 -0.00005 -0.00002 -0.00009 -0.00011 2.02853 A1 2.02911 0.00001 0.00005 -0.00008 -0.00003 2.02908 A2 2.12559 -0.00002 0.00013 -0.00033 -0.00021 2.12538 A3 2.12847 0.00001 -0.00018 0.00045 0.00026 2.12872 A4 2.09462 -0.00023 -0.00004 -0.00117 -0.00122 2.09340 A5 2.17440 -0.00003 -0.00061 0.00055 -0.00007 2.17433 A6 2.01410 0.00026 0.00063 0.00055 0.00117 2.01528 A7 1.91801 -0.00039 -0.00070 -0.00073 -0.00143 1.91658 A8 1.94726 0.00093 -0.00027 0.00364 0.00337 1.95063 A9 1.91643 -0.00044 0.00056 -0.00214 -0.00159 1.91484 A10 1.91009 -0.00027 0.00066 -0.00235 -0.00169 1.90840 A11 1.87563 0.00019 0.00062 -0.00027 0.00035 1.87598 A12 1.89488 -0.00005 -0.00083 0.00174 0.00090 1.89578 A13 1.90769 -0.00029 0.00069 -0.00262 -0.00193 1.90576 A14 1.94985 0.00063 0.00010 0.00164 0.00174 1.95159 A15 1.89355 0.00002 0.00021 0.00016 0.00038 1.89393 A16 1.92491 -0.00014 -0.00035 0.00064 0.00029 1.92520 A17 1.88066 0.00020 0.00045 0.00068 0.00113 1.88180 A18 1.90562 -0.00043 -0.00109 -0.00054 -0.00163 1.90399 A19 2.01115 0.00014 0.00016 0.00058 0.00074 2.01189 A20 2.18221 -0.00002 -0.00045 0.00041 -0.00003 2.18218 A21 2.08982 -0.00012 0.00028 -0.00100 -0.00073 2.08909 A22 2.12519 0.00004 0.00015 0.00007 0.00022 2.12541 A23 2.12731 -0.00011 -0.00035 -0.00008 -0.00043 2.12688 A24 2.03068 0.00007 0.00021 0.00001 0.00021 2.03089 D1 -0.00753 0.00009 0.00037 -0.00012 0.00025 -0.00728 D2 -3.13599 0.00020 0.00194 0.00671 0.00865 -3.12734 D3 3.14000 -0.00018 -0.00058 -0.00819 -0.00876 3.13123 D4 0.01153 -0.00008 0.00099 -0.00135 -0.00036 0.01117 D5 0.00749 -0.00018 0.00049 -0.01535 -0.01485 -0.00736 D6 2.12942 -0.00017 0.00068 -0.01640 -0.01573 2.11370 D7 -2.05209 0.00008 -0.00017 -0.01329 -0.01347 -2.06556 D8 -3.12151 -0.00008 0.00201 -0.00879 -0.00678 -3.12829 D9 -0.99958 -0.00006 0.00219 -0.00984 -0.00765 -1.00723 D10 1.10209 0.00019 0.00134 -0.00673 -0.00539 1.09670 D11 -0.94311 0.00000 -0.00483 -0.00681 -0.01164 -0.95475 D12 1.19219 0.00004 -0.00473 -0.00672 -0.01145 1.18074 D13 -2.98945 -0.00009 -0.00588 -0.00626 -0.01214 -3.00159 D14 1.18340 -0.00005 -0.00545 -0.00694 -0.01238 1.17102 D15 -2.96449 -0.00001 -0.00534 -0.00685 -0.01219 -2.97667 D16 -0.86294 -0.00014 -0.00649 -0.00639 -0.01288 -0.87582 D17 -3.05738 0.00000 -0.00480 -0.00759 -0.01239 -3.06977 D18 -0.92208 0.00004 -0.00470 -0.00750 -0.01220 -0.93428 D19 1.17947 -0.00009 -0.00585 -0.00704 -0.01289 1.16658 D20 1.08922 0.00001 -0.01044 0.00877 -0.00168 1.08754 D21 -2.04971 0.00010 -0.00857 0.01067 0.00210 -2.04761 D22 -3.06857 -0.00003 -0.00974 0.00699 -0.00274 -3.07131 D23 0.07569 0.00006 -0.00786 0.00890 0.00104 0.07672 D24 -1.00525 -0.00013 -0.01006 0.00788 -0.00218 -1.00743 D25 2.13900 -0.00004 -0.00819 0.00979 0.00161 2.14061 D26 -0.00261 -0.00012 -0.00122 -0.00271 -0.00393 -0.00654 D27 -3.14155 -0.00011 -0.00149 -0.00171 -0.00320 3.13844 D28 -3.14143 -0.00003 0.00074 -0.00073 0.00001 -3.14142 D29 0.00281 -0.00002 0.00046 0.00027 0.00074 0.00355 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.041529 0.001800 NO RMS Displacement 0.011336 0.001200 NO Predicted change in Energy=-1.170715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.010725 0.070481 0.226657 2 1 0 -7.348253 -0.920078 0.465725 3 1 0 -7.452415 0.872268 0.790021 4 6 0 -6.104137 0.288472 -0.702371 5 1 0 -5.676719 -0.538886 -1.239740 6 6 0 -5.572189 1.649386 -1.076874 7 1 0 -6.053385 2.410878 -0.473370 8 6 0 -4.033989 1.738464 -0.886678 9 1 0 -3.783914 1.458111 0.129674 10 6 0 -3.295510 0.861555 -1.868795 11 1 0 -3.433539 1.115787 -2.906554 12 6 0 -2.529665 -0.158557 -1.543555 13 1 0 -2.368931 -0.441602 -0.519556 14 1 0 -2.029432 -0.750925 -2.285958 15 1 0 -5.806156 1.860983 -2.117312 16 1 0 -3.727586 2.770841 -1.031802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073446 0.000000 3 H 1.074864 1.824424 0.000000 4 C 1.316250 2.091140 2.094255 0.000000 5 H 2.073939 2.418252 3.043745 1.075163 0.000000 6 C 2.502303 3.483699 2.761243 1.508412 2.196813 7 H 2.623737 3.695112 2.433262 2.135327 3.070881 8 C 3.589240 4.458833 3.904774 2.534159 2.830113 9 H 3.513863 4.298049 3.773217 2.728330 3.073435 10 C 4.338149 5.004890 4.934498 3.094730 2.833214 11 H 4.868875 5.553557 5.465834 3.560193 3.247780 12 C 4.823485 5.275975 5.544515 3.699227 3.184479 13 H 4.729198 5.098368 5.411382 3.810275 3.386678 14 H 5.639257 5.990845 6.442449 4.493475 3.800294 15 H 3.186076 4.096882 3.484296 2.136268 2.558566 16 H 4.433358 5.382815 4.560479 3.452343 3.846642 6 7 8 9 10 6 C 0.000000 7 H 1.084268 0.000000 8 C 1.552472 2.168162 0.000000 9 H 2.165704 2.534152 1.083562 0.000000 10 C 2.535958 3.457381 1.509593 2.142030 0.000000 11 H 2.864661 3.802794 2.197309 3.075489 1.077326 12 C 3.569790 4.490423 2.508618 2.643190 1.316408 13 H 3.865708 4.659826 2.767650 2.456132 2.092179 14 H 4.446853 5.429058 3.489024 3.713936 2.092145 15 H 1.087210 1.751015 2.161029 3.049707 2.713661 16 H 2.159225 2.418835 1.086621 1.753699 2.128995 11 12 13 14 15 11 H 0.000000 12 C 2.073333 0.000000 13 H 3.042468 1.074487 0.000000 14 H 2.416872 1.073450 1.825134 0.000000 15 H 2.609124 3.891418 4.435001 4.595013 0.000000 16 H 2.518008 3.205976 3.525355 4.106029 2.515278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538588 -0.683707 -0.179552 2 1 0 2.952632 -1.672733 -0.127771 3 1 0 3.146090 0.061579 -0.659991 4 6 0 1.351759 -0.402367 0.315218 5 1 0 0.767388 -1.175516 0.780757 6 6 0 0.702554 0.958144 0.261836 7 1 0 1.362033 1.660779 -0.235185 8 6 0 -0.659631 0.917138 -0.481764 9 1 0 -0.515921 0.484712 -1.464852 10 6 0 -1.695878 0.134794 0.288303 11 1 0 -1.951340 0.536808 1.254613 12 6 0 -2.276217 -0.969160 -0.132912 13 1 0 -2.046564 -1.399298 -1.090389 14 1 0 -3.006469 -1.486973 0.459453 15 1 0 0.535884 1.324815 1.271687 16 1 0 -1.010783 1.936775 -0.615096 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0100482 1.9306156 1.6596546 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 217.6856224217 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000433 -0.000258 -0.000062 Ang= 0.06 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=4722999. 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) = -231.692658406 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 0.000175473 0.000048562 0.000252089 2 1 -0.000120847 -0.000015400 -0.000107246 3 1 -0.000082151 -0.000011376 -0.000129600 4 6 0.000366517 -0.000036032 0.000149717 5 1 -0.000239434 -0.000012677 -0.000051913 6 6 -0.000410413 0.000158811 -0.000278947 7 1 -0.000080722 -0.000040864 0.000123920 8 6 0.000360398 -0.000153667 0.000020513 9 1 0.000061767 -0.000110888 0.000035528 10 6 -0.000080409 0.000194964 0.000083063 11 1 0.000047765 -0.000025119 0.000042882 12 6 0.000077131 -0.000062459 0.000045658 13 1 -0.000016599 0.000002414 -0.000007648 14 1 -0.000006776 0.000023083 -0.000024838 15 1 -0.000010293 -0.000015892 -0.000024153 16 1 -0.000041408 0.000056541 -0.000129025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410413 RMS 0.000138696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401966 RMS 0.000091016 Search for a local minimum. Step number 19 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 15 16 17 18 19 DE= -1.03D-05 DEPred=-1.17D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 4.5880D+00 1.4613D-01 Trust test= 8.79D-01 RLast= 4.87D-02 DXMaxT set to 2.73D+00 ITU= 1 1 0 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00236 0.00287 0.00382 0.01626 0.01826 Eigenvalues --- 0.02736 0.02832 0.03423 0.04041 0.04821 Eigenvalues --- 0.05383 0.06468 0.06533 0.09529 0.12116 Eigenvalues --- 0.13557 0.14410 0.15714 0.15905 0.16002 Eigenvalues --- 0.16024 0.16036 0.16105 0.20098 0.22108 Eigenvalues --- 0.23699 0.27649 0.28810 0.31158 0.33565 Eigenvalues --- 0.34071 0.37149 0.37223 0.37227 0.37231 Eigenvalues --- 0.37249 0.37342 0.37625 0.38599 0.46828 Eigenvalues --- 0.54209 0.54269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.43165897D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90412 0.09935 -0.00133 -0.00215 Iteration 1 RMS(Cart)= 0.00234309 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00003 -0.00001 0.00012 0.00010 2.02862 R2 2.03120 -0.00004 0.00001 -0.00014 -0.00013 2.03107 R3 2.48735 0.00003 -0.00002 0.00008 0.00006 2.48742 R4 2.03176 -0.00006 0.00003 -0.00028 -0.00024 2.03152 R5 2.85049 0.00002 -0.00005 0.00019 0.00014 2.85062 R6 2.04897 0.00008 -0.00004 0.00027 0.00023 2.04920 R7 2.93375 0.00040 -0.00014 0.00118 0.00104 2.93479 R8 2.05453 0.00002 0.00000 0.00005 0.00005 2.05458 R9 2.04764 0.00008 0.00000 0.00004 0.00004 2.04767 R10 2.85272 -0.00016 0.00012 -0.00131 -0.00119 2.85153 R11 2.05342 0.00006 0.00001 0.00005 0.00006 2.05347 R12 2.03585 -0.00005 0.00001 -0.00010 -0.00008 2.03577 R13 2.48765 0.00006 0.00003 -0.00003 0.00000 2.48765 R14 2.03049 -0.00001 -0.00001 0.00001 0.00000 2.03049 R15 2.02853 0.00000 0.00001 -0.00004 -0.00003 2.02850 A1 2.02908 0.00001 0.00000 0.00004 0.00004 2.02912 A2 2.12538 0.00000 0.00002 -0.00007 -0.00005 2.12533 A3 2.12872 -0.00001 -0.00002 0.00004 0.00001 2.12873 A4 2.09340 -0.00005 0.00012 -0.00076 -0.00064 2.09276 A5 2.17433 -0.00013 0.00002 -0.00034 -0.00033 2.17400 A6 2.01528 0.00019 -0.00013 0.00117 0.00104 2.01632 A7 1.91658 -0.00012 0.00015 -0.00124 -0.00109 1.91549 A8 1.95063 0.00007 -0.00031 0.00063 0.00032 1.95094 A9 1.91484 0.00000 0.00015 -0.00003 0.00011 1.91495 A10 1.90840 0.00001 0.00015 -0.00086 -0.00071 1.90769 A11 1.87598 0.00004 -0.00005 0.00074 0.00069 1.87667 A12 1.89578 0.00001 -0.00008 0.00079 0.00071 1.89649 A13 1.90576 -0.00002 0.00018 -0.00034 -0.00016 1.90560 A14 1.95159 0.00027 -0.00016 0.00041 0.00025 1.95184 A15 1.89393 -0.00013 -0.00004 -0.00053 -0.00057 1.89336 A16 1.92520 -0.00013 -0.00003 0.00002 -0.00001 1.92520 A17 1.88180 0.00009 -0.00013 0.00127 0.00114 1.88294 A18 1.90399 -0.00009 0.00018 -0.00081 -0.00063 1.90336 A19 2.01189 0.00003 -0.00007 0.00006 -0.00001 2.01188 A20 2.18218 0.00001 0.00000 0.00027 0.00028 2.18246 A21 2.08909 -0.00004 0.00007 -0.00033 -0.00026 2.08883 A22 2.12541 0.00001 -0.00002 0.00013 0.00010 2.12551 A23 2.12688 -0.00004 0.00005 -0.00038 -0.00033 2.12655 A24 2.03089 0.00003 -0.00003 0.00025 0.00023 2.03112 D1 -0.00728 -0.00007 -0.00003 -0.00021 -0.00024 -0.00752 D2 -3.12734 -0.00021 -0.00087 -0.00434 -0.00521 -3.13255 D3 3.13123 0.00020 0.00086 0.00390 0.00476 3.13599 D4 0.01117 0.00006 0.00002 -0.00023 -0.00021 0.01096 D5 -0.00736 0.00005 0.00136 -0.00246 -0.00110 -0.00846 D6 2.11370 0.00002 0.00145 -0.00399 -0.00254 2.11116 D7 -2.06556 0.00008 0.00124 -0.00260 -0.00136 -2.06692 D8 -3.12829 -0.00008 0.00055 -0.00640 -0.00585 -3.13414 D9 -1.00723 -0.00011 0.00064 -0.00793 -0.00729 -1.01452 D10 1.09670 -0.00005 0.00043 -0.00655 -0.00612 1.09058 D11 -0.95475 0.00006 0.00114 -0.00105 0.00009 -0.95467 D12 1.18074 0.00006 0.00112 -0.00099 0.00013 1.18087 D13 -3.00159 0.00003 0.00122 -0.00209 -0.00087 -3.00246 D14 1.17102 -0.00003 0.00123 -0.00280 -0.00157 1.16946 D15 -2.97667 -0.00004 0.00121 -0.00273 -0.00152 -2.97819 D16 -0.87582 -0.00007 0.00131 -0.00383 -0.00253 -0.87834 D17 -3.06977 0.00002 0.00121 -0.00194 -0.00073 -3.07050 D18 -0.93428 0.00002 0.00119 -0.00187 -0.00068 -0.93496 D19 1.16658 -0.00001 0.00129 -0.00298 -0.00169 1.16489 D20 1.08754 -0.00003 0.00032 0.00200 0.00231 1.08986 D21 -2.04761 -0.00005 -0.00007 0.00179 0.00172 -2.04589 D22 -3.07131 0.00004 0.00041 0.00186 0.00228 -3.06903 D23 0.07672 0.00002 0.00003 0.00166 0.00168 0.07841 D24 -1.00743 0.00003 0.00035 0.00294 0.00328 -1.00415 D25 2.14061 0.00001 -0.00004 0.00273 0.00269 2.14330 D26 -0.00654 0.00002 0.00040 -0.00071 -0.00032 -0.00685 D27 3.13844 0.00002 0.00033 0.00010 0.00042 3.13886 D28 -3.14142 0.00000 -0.00001 -0.00093 -0.00093 3.14083 D29 0.00355 0.00000 -0.00008 -0.00012 -0.00019 0.00336 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.010417 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-2.604108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.009024 0.070377 0.228437 2 1 0 -7.350151 -0.919653 0.464816 3 1 0 -7.448851 0.872327 0.792901 4 6 0 -6.104189 0.287864 -0.702463 5 1 0 -5.682232 -0.539706 -1.243551 6 6 0 -5.572364 1.648731 -1.077600 7 1 0 -6.053477 2.409586 -0.473011 8 6 0 -4.033689 1.738685 -0.887153 9 1 0 -3.783793 1.458939 0.129431 10 6 0 -3.294618 0.862162 -1.868198 11 1 0 -3.430689 1.117195 -2.905974 12 6 0 -2.529615 -0.158488 -1.542667 13 1 0 -2.369911 -0.442115 -0.518669 14 1 0 -2.028627 -0.750198 -2.285063 15 1 0 -5.807098 1.860324 -2.117894 16 1 0 -3.728215 2.771149 -1.033830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073500 0.000000 3 H 1.074798 1.824438 0.000000 4 C 1.316284 2.091186 2.094236 0.000000 5 H 2.073482 2.417609 3.043340 1.075033 0.000000 6 C 2.502184 3.483701 2.760937 1.508484 2.197468 7 H 2.622404 3.693876 2.431618 2.134696 3.070811 8 C 3.588929 4.460213 3.903393 2.534948 2.834745 9 H 3.512837 4.299894 3.770537 2.729047 3.079566 10 C 4.338158 5.006512 4.933477 3.095552 2.838329 11 H 4.870815 5.556362 5.466924 3.562422 3.252447 12 C 4.822271 5.277018 5.542231 3.699020 3.189637 13 H 4.726752 5.098831 5.407735 3.809394 3.392115 14 H 5.638739 5.992425 6.440906 4.493595 3.804981 15 H 3.186504 4.096301 3.484855 2.136431 2.557384 16 H 4.432967 5.383900 4.559122 3.452790 3.850185 6 7 8 9 10 6 C 0.000000 7 H 1.084388 0.000000 8 C 1.553023 2.168217 0.000000 9 H 2.166086 2.533403 1.083581 0.000000 10 C 2.536112 3.457220 1.508963 2.141485 0.000000 11 H 2.865703 3.803761 2.196702 3.074924 1.077282 12 C 3.569404 4.489629 2.508227 2.642904 1.316406 13 H 3.865197 4.658642 2.767639 2.456238 2.092236 14 H 4.446447 5.428368 3.488404 3.713579 2.091940 15 H 1.087237 1.751579 2.162059 3.050466 2.715001 16 H 2.159311 2.419109 1.086651 1.754469 2.128006 11 12 13 14 15 11 H 0.000000 12 C 2.073140 0.000000 13 H 3.042355 1.074486 0.000000 14 H 2.416291 1.073434 1.825249 0.000000 15 H 2.611633 3.892092 4.435426 4.595608 0.000000 16 H 2.515752 3.205983 3.526393 4.105370 2.515263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538084 -0.683354 -0.180985 2 1 0 2.954802 -1.671079 -0.124893 3 1 0 3.144028 0.061721 -0.663568 4 6 0 1.352095 -0.402221 0.316003 5 1 0 0.771677 -1.174606 0.787419 6 6 0 0.702334 0.958095 0.262401 7 1 0 1.361930 1.659858 -0.235957 8 6 0 -0.660172 0.916992 -0.481756 9 1 0 -0.516044 0.484593 -1.464816 10 6 0 -1.696355 0.134977 0.287494 11 1 0 -1.953818 0.538161 1.252736 12 6 0 -2.275424 -0.969936 -0.132948 13 1 0 -2.044632 -1.401091 -1.089693 14 1 0 -3.006236 -1.487027 0.459328 15 1 0 0.536277 1.325358 1.272167 16 1 0 -1.011358 1.936794 -0.613972 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0078089 1.9307051 1.6597978 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 217.6794305091 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000129 -0.000009 -0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660870 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 -0.000034377 0.000025830 0.000006281 2 1 0.000022741 0.000009490 0.000013485 3 1 0.000002289 0.000009871 0.000002428 4 6 0.000033474 0.000001318 -0.000055754 5 1 0.000002127 -0.000037545 -0.000015450 6 6 -0.000170740 0.000109358 0.000080476 7 1 -0.000040889 -0.000019811 -0.000013114 8 6 0.000005447 -0.000016840 0.000001001 9 1 0.000037955 -0.000012473 0.000024228 10 6 0.000055325 -0.000007006 -0.000109560 11 1 0.000011660 -0.000044309 -0.000001150 12 6 0.000110072 -0.000018892 0.000027075 13 1 -0.000041458 -0.000021460 -0.000014070 14 1 0.000003001 -0.000015118 -0.000005980 15 1 0.000038277 -0.000016784 0.000036329 16 1 -0.000034905 0.000054371 0.000023773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170740 RMS 0.000046068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197324 RMS 0.000045650 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -2.46D-06 DEPred=-2.60D-06 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 4.5880D+00 4.6962D-02 Trust test= 9.46D-01 RLast= 1.57D-02 DXMaxT set to 2.73D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00272 0.00385 0.01661 0.01815 Eigenvalues --- 0.02805 0.02860 0.03448 0.04356 0.04845 Eigenvalues --- 0.05478 0.06516 0.06533 0.09417 0.12192 Eigenvalues --- 0.13536 0.14581 0.15407 0.15957 0.16001 Eigenvalues --- 0.16030 0.16044 0.16119 0.20234 0.21850 Eigenvalues --- 0.23643 0.27961 0.30323 0.31150 0.33680 Eigenvalues --- 0.33944 0.37149 0.37224 0.37229 0.37239 Eigenvalues --- 0.37291 0.37363 0.37636 0.38493 0.42815 Eigenvalues --- 0.54207 0.54520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.69134157D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95200 0.05671 -0.00779 0.00466 -0.00558 Iteration 1 RMS(Cart)= 0.00109839 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 -0.00001 -0.00001 -0.00001 -0.00002 2.02860 R2 2.03107 0.00001 0.00001 0.00000 0.00000 2.03108 R3 2.48742 0.00001 -0.00001 0.00004 0.00004 2.48745 R4 2.03152 0.00004 0.00002 0.00004 0.00005 2.03157 R5 2.85062 -0.00003 -0.00002 -0.00008 -0.00010 2.85052 R6 2.04920 0.00000 -0.00002 0.00003 0.00001 2.04921 R7 2.93479 0.00013 -0.00011 0.00037 0.00027 2.93505 R8 2.05458 -0.00005 0.00000 -0.00011 -0.00011 2.05447 R9 2.04767 0.00003 0.00000 0.00010 0.00009 2.04777 R10 2.85153 0.00020 0.00007 0.00036 0.00044 2.85197 R11 2.05347 0.00004 -0.00001 0.00014 0.00013 2.05360 R12 2.03577 -0.00001 0.00000 -0.00003 -0.00004 2.03573 R13 2.48765 0.00009 0.00000 0.00014 0.00015 2.48779 R14 2.03049 -0.00001 0.00000 -0.00004 -0.00004 2.03045 R15 2.02850 0.00001 0.00000 0.00003 0.00003 2.02853 A1 2.02912 0.00001 0.00000 0.00004 0.00003 2.02915 A2 2.12533 0.00000 0.00001 0.00001 0.00002 2.12535 A3 2.12873 -0.00001 -0.00001 -0.00005 -0.00006 2.12868 A4 2.09276 0.00003 0.00004 0.00000 0.00004 2.09280 A5 2.17400 -0.00010 0.00003 -0.00046 -0.00043 2.17357 A6 2.01632 0.00006 -0.00007 0.00046 0.00038 2.01670 A7 1.91549 -0.00003 0.00009 -0.00028 -0.00019 1.91530 A8 1.95094 0.00000 0.00005 -0.00005 -0.00001 1.95094 A9 1.91495 0.00002 -0.00002 0.00009 0.00007 1.91503 A10 1.90769 0.00005 0.00002 0.00026 0.00028 1.90798 A11 1.87667 0.00000 -0.00008 0.00016 0.00008 1.87675 A12 1.89649 -0.00003 -0.00007 -0.00017 -0.00024 1.89626 A13 1.90560 -0.00001 0.00001 0.00010 0.00011 1.90571 A14 1.95184 0.00015 0.00006 0.00052 0.00057 1.95241 A15 1.89336 -0.00009 0.00004 -0.00056 -0.00052 1.89284 A16 1.92520 -0.00007 -0.00004 -0.00025 -0.00029 1.92490 A17 1.88294 0.00001 -0.00014 0.00006 -0.00007 1.88287 A18 1.90336 0.00000 0.00006 0.00011 0.00018 1.90354 A19 2.01188 0.00005 0.00003 0.00026 0.00029 2.01218 A20 2.18246 -0.00001 -0.00006 -0.00003 -0.00009 2.18237 A21 2.08883 -0.00003 0.00002 -0.00022 -0.00020 2.08862 A22 2.12551 -0.00001 -0.00001 -0.00004 -0.00004 2.12547 A23 2.12655 0.00001 0.00003 0.00000 0.00003 2.12657 A24 2.03112 0.00000 -0.00002 0.00004 0.00002 2.03113 D1 -0.00752 0.00002 0.00001 0.00026 0.00026 -0.00725 D2 -3.13255 0.00003 0.00023 0.00048 0.00071 -3.13184 D3 3.13599 -0.00001 -0.00021 -0.00010 -0.00032 3.13568 D4 0.01096 0.00000 0.00001 0.00012 0.00013 0.01109 D5 -0.00846 -0.00002 -0.00046 -0.00130 -0.00176 -0.01022 D6 2.11116 0.00001 -0.00034 -0.00121 -0.00154 2.10962 D7 -2.06692 -0.00001 -0.00040 -0.00139 -0.00179 -2.06871 D8 -3.13414 -0.00001 -0.00024 -0.00109 -0.00133 -3.13547 D9 -1.01452 0.00002 -0.00012 -0.00099 -0.00111 -1.01563 D10 1.09058 -0.00001 -0.00019 -0.00117 -0.00136 1.08922 D11 -0.95467 -0.00001 -0.00039 0.00012 -0.00027 -0.95494 D12 1.18087 -0.00001 -0.00040 0.00022 -0.00018 1.18069 D13 -3.00246 0.00003 -0.00026 0.00031 0.00005 -3.00241 D14 1.16946 -0.00001 -0.00023 -0.00009 -0.00032 1.16913 D15 -2.97819 -0.00001 -0.00023 0.00000 -0.00023 -2.97843 D16 -0.87834 0.00002 -0.00009 0.00009 0.00000 -0.87834 D17 -3.07050 -0.00001 -0.00035 0.00015 -0.00020 -3.07070 D18 -0.93496 0.00000 -0.00036 0.00025 -0.00011 -0.93508 D19 1.16489 0.00003 -0.00022 0.00034 0.00012 1.16501 D20 1.08986 -0.00002 -0.00004 0.00074 0.00070 1.09056 D21 -2.04589 -0.00002 0.00002 0.00034 0.00036 -2.04553 D22 -3.06903 0.00002 -0.00002 0.00105 0.00103 -3.06800 D23 0.07841 0.00002 0.00005 0.00064 0.00069 0.07910 D24 -1.00415 0.00000 -0.00017 0.00105 0.00088 -1.00327 D25 2.14330 0.00000 -0.00010 0.00064 0.00054 2.14383 D26 -0.00685 0.00004 0.00000 0.00146 0.00146 -0.00540 D27 3.13886 -0.00001 -0.00005 0.00018 0.00013 3.13899 D28 3.14083 0.00004 0.00007 0.00103 0.00110 -3.14126 D29 0.00336 -0.00001 0.00002 -0.00025 -0.00023 0.00313 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003550 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-3.176258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.008461 0.070501 0.228823 2 1 0 -7.349515 -0.919448 0.465595 3 1 0 -7.446972 0.872512 0.794226 4 6 0 -6.104752 0.287844 -0.703232 5 1 0 -5.683812 -0.539764 -1.245109 6 6 0 -5.572865 1.648753 -1.077906 7 1 0 -6.054241 2.409319 -0.473155 8 6 0 -4.034055 1.738572 -0.887348 9 1 0 -3.784112 1.458760 0.129259 10 6 0 -3.294135 0.862244 -1.868286 11 1 0 -3.429045 1.117534 -2.906130 12 6 0 -2.529274 -0.158495 -1.542391 13 1 0 -2.371403 -0.443114 -0.518405 14 1 0 -2.027583 -0.749964 -2.284529 15 1 0 -5.807276 1.860638 -2.118153 16 1 0 -3.729044 2.771285 -1.033747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073489 0.000000 3 H 1.074800 1.824450 0.000000 4 C 1.316303 2.091207 2.094223 0.000000 5 H 2.073546 2.417693 3.043378 1.075062 0.000000 6 C 2.501870 3.483466 2.760381 1.508428 2.197697 7 H 2.621713 3.693194 2.430582 2.134512 3.070867 8 C 3.588230 4.459575 3.902020 2.535014 2.835578 9 H 3.511923 4.298965 3.768609 2.729369 3.080884 10 C 4.338311 5.006749 4.933065 3.096265 2.839812 11 H 4.872005 5.557690 5.467761 3.563784 3.254167 12 C 4.822111 5.276911 5.541346 3.699656 3.191371 13 H 4.724876 5.096740 5.405115 3.808721 3.392564 14 H 5.639082 5.992902 6.440570 4.494536 3.806913 15 H 3.186806 4.096723 3.485247 2.136393 2.557221 16 H 4.432030 5.383061 4.557391 3.452637 3.850823 6 7 8 9 10 6 C 0.000000 7 H 1.084393 0.000000 8 C 1.553164 2.168551 0.000000 9 H 2.166329 2.533762 1.083631 0.000000 10 C 2.536909 3.458037 1.509195 2.141517 0.000000 11 H 2.867153 3.805224 2.197090 3.075077 1.077263 12 C 3.570062 4.490248 2.508448 2.642829 1.316483 13 H 3.865011 4.658510 2.767721 2.456082 2.092265 14 H 4.447337 5.429192 3.488675 3.713519 2.092039 15 H 1.087179 1.751588 2.161965 3.050501 2.715714 16 H 2.159098 2.419054 1.086720 1.754519 2.128388 11 12 13 14 15 11 H 0.000000 12 C 2.073071 0.000000 13 H 3.042279 1.074467 0.000000 14 H 2.416202 1.073451 1.825257 0.000000 15 H 2.613254 3.892775 4.435277 4.596629 0.000000 16 H 2.516090 3.206521 3.527198 4.105925 2.514808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537668 -0.683638 -0.181305 2 1 0 2.954375 -1.671355 -0.125191 3 1 0 3.142804 0.061024 -0.665540 4 6 0 1.352321 -0.402101 0.317036 5 1 0 0.772486 -1.174098 0.789867 6 6 0 0.702790 0.958222 0.262398 7 1 0 1.362762 1.659428 -0.236255 8 6 0 -0.659792 0.916766 -0.481893 9 1 0 -0.515720 0.483870 -1.464797 10 6 0 -1.696807 0.135286 0.287235 11 1 0 -1.955359 0.539082 1.251908 12 6 0 -2.275698 -0.969883 -0.133021 13 1 0 -2.043215 -1.402315 -1.088758 14 1 0 -3.007127 -1.486506 0.458933 15 1 0 0.536462 1.326184 1.271802 16 1 0 -1.010358 1.936782 -0.614670 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0063474 1.9305201 1.6597016 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 217.6679336176 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yd1412\Desktop\Gauche\GAUCHE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 0.000023 0.000050 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661183 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006692 -0.000008479 0.000014740 2 1 -0.000001137 0.000004863 0.000001620 3 1 -0.000008447 0.000005631 -0.000006325 4 6 0.000003531 -0.000012812 0.000007873 5 1 0.000000704 -0.000004650 -0.000015244 6 6 -0.000072733 0.000021189 0.000016917 7 1 0.000010521 -0.000005273 -0.000016460 8 6 0.000008819 0.000007213 0.000013083 9 1 0.000004826 -0.000001112 -0.000003200 10 6 0.000048944 0.000004073 -0.000040024 11 1 0.000001304 -0.000007123 -0.000001884 12 6 -0.000045922 -0.000008348 0.000009795 13 1 0.000015294 0.000011447 0.000001949 14 1 0.000003862 0.000005423 0.000000819 15 1 0.000013151 -0.000001649 0.000002027 16 1 0.000010590 -0.000010392 0.000014314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072733 RMS 0.000017755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046707 RMS 0.000011039 Search for a local minimum. Step number 21 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 15 16 17 18 19 20 21 DE= -3.13D-07 DEPred=-3.18D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 4.79D-03 DXMaxT set to 2.73D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00225 0.00273 0.00394 0.01665 0.01855 Eigenvalues --- 0.02768 0.03113 0.03587 0.04418 0.04854 Eigenvalues --- 0.05487 0.06448 0.06537 0.09630 0.12188 Eigenvalues --- 0.13608 0.14391 0.15332 0.15929 0.15999 Eigenvalues --- 0.16023 0.16056 0.16123 0.19809 0.21801 Eigenvalues --- 0.23363 0.28294 0.30400 0.31401 0.33545 Eigenvalues --- 0.33840 0.36802 0.37223 0.37231 0.37253 Eigenvalues --- 0.37293 0.37310 0.37719 0.37844 0.39747 Eigenvalues --- 0.54219 0.55114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.00602573D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98737 0.01361 -0.01338 0.00723 0.00517 Iteration 1 RMS(Cart)= 0.00041898 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 0.00000 0.00000 -0.00001 -0.00001 2.02859 R2 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R3 2.48745 0.00001 0.00000 0.00002 0.00002 2.48747 R4 2.03157 0.00001 0.00001 0.00002 0.00003 2.03160 R5 2.85052 0.00001 0.00000 0.00001 0.00002 2.85053 R6 2.04921 -0.00002 0.00000 -0.00004 -0.00005 2.04916 R7 2.93505 0.00005 -0.00002 0.00012 0.00010 2.93515 R8 2.05447 -0.00001 0.00000 -0.00001 -0.00001 2.05446 R9 2.04777 0.00000 0.00000 0.00000 0.00001 2.04777 R10 2.85197 0.00003 0.00002 0.00009 0.00011 2.85208 R11 2.05360 -0.00001 0.00000 0.00000 0.00000 2.05360 R12 2.03573 0.00000 0.00000 -0.00001 -0.00001 2.03573 R13 2.48779 -0.00002 0.00000 -0.00002 -0.00001 2.48778 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02915 0.00000 0.00000 -0.00001 -0.00001 2.02915 A2 2.12535 0.00001 0.00001 0.00003 0.00004 2.12539 A3 2.12868 -0.00001 -0.00001 -0.00003 -0.00004 2.12864 A4 2.09280 0.00001 0.00002 0.00005 0.00006 2.09286 A5 2.17357 -0.00001 0.00000 -0.00007 -0.00007 2.17350 A6 2.01670 0.00000 -0.00002 0.00003 0.00001 2.01671 A7 1.91530 0.00001 0.00002 0.00005 0.00008 1.91538 A8 1.95094 -0.00001 -0.00004 -0.00006 -0.00009 1.95084 A9 1.91503 0.00001 0.00003 0.00001 0.00005 1.91507 A10 1.90798 0.00000 0.00003 -0.00001 0.00002 1.90800 A11 1.87675 0.00000 -0.00001 0.00007 0.00006 1.87681 A12 1.89626 -0.00001 -0.00004 -0.00007 -0.00011 1.89615 A13 1.90571 0.00000 0.00005 -0.00004 0.00001 1.90572 A14 1.95241 0.00002 -0.00001 0.00007 0.00006 1.95247 A15 1.89284 0.00001 0.00001 0.00004 0.00005 1.89289 A16 1.92490 -0.00001 -0.00002 -0.00005 -0.00008 1.92483 A17 1.88287 0.00000 -0.00004 -0.00002 -0.00006 1.88281 A18 1.90354 -0.00001 0.00001 0.00000 0.00001 1.90355 A19 2.01218 0.00002 0.00000 0.00012 0.00013 2.01230 A20 2.18237 -0.00003 -0.00002 -0.00012 -0.00014 2.18223 A21 2.08862 0.00001 0.00002 -0.00001 0.00001 2.08864 A22 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A23 2.12657 0.00000 0.00000 0.00000 0.00000 2.12658 A24 2.03113 0.00000 0.00000 0.00001 0.00000 2.03114 D1 -0.00725 0.00000 0.00000 0.00006 0.00006 -0.00720 D2 -3.13184 0.00000 -0.00011 0.00018 0.00007 -3.13177 D3 3.13568 0.00001 0.00014 0.00012 0.00026 3.13594 D4 0.01109 0.00001 0.00003 0.00024 0.00027 0.01136 D5 -0.01022 0.00000 0.00007 -0.00061 -0.00055 -0.01077 D6 2.10962 0.00000 0.00010 -0.00063 -0.00053 2.10909 D7 -2.06871 -0.00001 0.00005 -0.00074 -0.00069 -2.06940 D8 -3.13547 0.00000 -0.00004 -0.00050 -0.00054 -3.13601 D9 -1.01563 0.00000 0.00000 -0.00051 -0.00052 -1.01615 D10 1.08922 -0.00001 -0.00006 -0.00062 -0.00068 1.08854 D11 -0.95494 0.00000 -0.00007 0.00068 0.00061 -0.95433 D12 1.18069 0.00000 -0.00008 0.00063 0.00055 1.18124 D13 -3.00241 0.00000 -0.00006 0.00070 0.00064 -3.00177 D14 1.16913 0.00000 -0.00004 0.00070 0.00066 1.16979 D15 -2.97843 0.00000 -0.00005 0.00065 0.00061 -2.97782 D16 -0.87834 0.00001 -0.00003 0.00072 0.00069 -0.87765 D17 -3.07070 0.00000 -0.00006 0.00074 0.00068 -3.07002 D18 -0.93508 0.00000 -0.00006 0.00069 0.00063 -0.93445 D19 1.16501 0.00000 -0.00005 0.00077 0.00072 1.16572 D20 1.09056 0.00000 -0.00019 -0.00024 -0.00043 1.09013 D21 -2.04553 0.00000 -0.00019 0.00004 -0.00015 -2.04568 D22 -3.06800 0.00000 -0.00015 -0.00028 -0.00043 -3.06844 D23 0.07910 0.00001 -0.00015 0.00000 -0.00016 0.07894 D24 -1.00327 -0.00001 -0.00021 -0.00034 -0.00054 -1.00381 D25 2.14383 -0.00001 -0.00021 -0.00006 -0.00027 2.14357 D26 -0.00540 -0.00002 0.00001 -0.00059 -0.00058 -0.00597 D27 3.13899 0.00000 0.00001 0.00010 0.00011 3.13910 D28 -3.14126 -0.00001 0.00001 -0.00030 -0.00029 -3.14155 D29 0.00313 0.00001 0.00001 0.00039 0.00040 0.00353 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-3.852322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.5532 -DE/DX = 0.0 ! ! R8 R(6,15) 1.0872 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0836 -DE/DX = 0.0 ! ! R10 R(8,10) 1.5092 -DE/DX = 0.0 ! ! R11 R(8,16) 1.0867 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0773 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3165 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0745 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.262 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7737 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9643 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9083 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5366 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5485 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7388 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.7804 -DE/DX = 0.0 ! ! A9 A(4,6,15) 109.7229 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.319 -DE/DX = 0.0 ! ! A11 A(7,6,15) 107.5299 -DE/DX = 0.0 ! ! A12 A(8,6,15) 108.6474 -DE/DX = 0.0 ! ! A13 A(6,8,9) 109.1893 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.8649 -DE/DX = 0.0 ! ! A15 A(6,8,16) 108.4516 -DE/DX = 0.0 ! ! A16 A(9,8,10) 110.2889 -DE/DX = 0.0 ! ! A17 A(9,8,16) 107.8804 -DE/DX = 0.0 ! ! A18 A(10,8,16) 109.0646 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.2892 -DE/DX = 0.0 ! ! A20 A(8,10,12) 125.0407 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.6693 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.7806 -DE/DX = 0.0 ! ! A23 A(10,12,14) 121.8438 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.3754 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.4155 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.441 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.661 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6356 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.5858 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.8722 -DE/DX = 0.0 ! ! D7 D(1,4,6,15) -118.5284 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.6495 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -58.1914 -DE/DX = 0.0 ! ! D10 D(5,4,6,15) 62.4079 -DE/DX = 0.0 ! ! D11 D(4,6,8,9) -54.7138 -DE/DX = 0.0 ! ! D12 D(4,6,8,10) 67.6484 -DE/DX = 0.0 ! ! D13 D(4,6,8,16) -172.0257 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 66.9865 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) -170.6513 -DE/DX = 0.0 ! ! D16 D(7,6,8,16) -50.3254 -DE/DX = 0.0 ! ! D17 D(15,6,8,9) -175.9381 -DE/DX = 0.0 ! ! D18 D(15,6,8,10) -53.5759 -DE/DX = 0.0 ! ! D19 D(15,6,8,16) 66.75 -DE/DX = 0.0 ! ! D20 D(6,8,10,11) 62.4844 -DE/DX = 0.0 ! ! D21 D(6,8,10,12) -117.2 -DE/DX = 0.0 ! ! D22 D(9,8,10,11) -175.7836 -DE/DX = 0.0 ! ! D23 D(9,8,10,12) 4.532 -DE/DX = 0.0 ! ! D24 D(16,8,10,11) -57.483 -DE/DX = 0.0 ! ! D25 D(16,8,10,12) 122.8326 -DE/DX = 0.0 ! ! D26 D(8,10,12,13) -0.3092 -DE/DX = 0.0 ! ! D27 D(8,10,12,14) 179.8509 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.9809 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.1793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.008461 0.070501 0.228823 2 1 0 -7.349515 -0.919448 0.465595 3 1 0 -7.446972 0.872512 0.794226 4 6 0 -6.104752 0.287844 -0.703232 5 1 0 -5.683812 -0.539764 -1.245109 6 6 0 -5.572865 1.648753 -1.077906 7 1 0 -6.054241 2.409319 -0.473155 8 6 0 -4.034055 1.738572 -0.887348 9 1 0 -3.784112 1.458760 0.129259 10 6 0 -3.294135 0.862244 -1.868286 11 1 0 -3.429045 1.117534 -2.906130 12 6 0 -2.529274 -0.158495 -1.542391 13 1 0 -2.371403 -0.443114 -0.518405 14 1 0 -2.027583 -0.749964 -2.284529 15 1 0 -5.807276 1.860638 -2.118153 16 1 0 -3.729044 2.771285 -1.033747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073489 0.000000 3 H 1.074800 1.824450 0.000000 4 C 1.316303 2.091207 2.094223 0.000000 5 H 2.073546 2.417693 3.043378 1.075062 0.000000 6 C 2.501870 3.483466 2.760381 1.508428 2.197697 7 H 2.621713 3.693194 2.430582 2.134512 3.070867 8 C 3.588230 4.459575 3.902020 2.535014 2.835578 9 H 3.511923 4.298965 3.768609 2.729369 3.080884 10 C 4.338311 5.006749 4.933065 3.096265 2.839812 11 H 4.872005 5.557690 5.467761 3.563784 3.254167 12 C 4.822111 5.276911 5.541346 3.699656 3.191371 13 H 4.724876 5.096740 5.405115 3.808721 3.392564 14 H 5.639082 5.992902 6.440570 4.494536 3.806913 15 H 3.186806 4.096723 3.485247 2.136393 2.557221 16 H 4.432030 5.383061 4.557391 3.452637 3.850823 6 7 8 9 10 6 C 0.000000 7 H 1.084393 0.000000 8 C 1.553164 2.168551 0.000000 9 H 2.166329 2.533762 1.083631 0.000000 10 C 2.536909 3.458037 1.509195 2.141517 0.000000 11 H 2.867153 3.805224 2.197090 3.075077 1.077263 12 C 3.570062 4.490248 2.508448 2.642829 1.316483 13 H 3.865011 4.658510 2.767721 2.456082 2.092265 14 H 4.447337 5.429192 3.488675 3.713519 2.092039 15 H 1.087179 1.751588 2.161965 3.050501 2.715714 16 H 2.159098 2.419054 1.086720 1.754519 2.128388 11 12 13 14 15 11 H 0.000000 12 C 2.073071 0.000000 13 H 3.042279 1.074467 0.000000 14 H 2.416202 1.073451 1.825257 0.000000 15 H 2.613254 3.892775 4.435277 4.596629 0.000000 16 H 2.516090 3.206521 3.527198 4.105925 2.514808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537668 -0.683638 -0.181305 2 1 0 2.954375 -1.671355 -0.125191 3 1 0 3.142804 0.061024 -0.665540 4 6 0 1.352321 -0.402101 0.317036 5 1 0 0.772486 -1.174098 0.789867 6 6 0 0.702790 0.958222 0.262398 7 1 0 1.362762 1.659428 -0.236255 8 6 0 -0.659792 0.916766 -0.481893 9 1 0 -0.515720 0.483870 -1.464797 10 6 0 -1.696807 0.135286 0.287235 11 1 0 -1.955359 0.539082 1.251908 12 6 0 -2.275698 -0.969883 -0.133021 13 1 0 -2.043215 -1.402315 -1.088758 14 1 0 -3.007127 -1.486506 0.458933 15 1 0 0.536462 1.326184 1.271802 16 1 0 -1.010358 1.936782 -0.614670 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0063474 1.9305201 1.6597016 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04993 -0.97709 -0.86555 Alpha occ. eigenvalues -- -0.76631 -0.74783 -0.65286 -0.63719 -0.60050 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50764 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36989 -0.35246 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29150 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30958 0.33291 0.35811 0.36379 0.37589 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43557 0.50520 0.52544 Alpha virt. eigenvalues -- 0.59833 0.60600 0.86675 0.87432 0.94275 Alpha virt. eigenvalues -- 0.95011 0.96970 1.01305 1.02702 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10368 1.11576 1.11995 1.14073 Alpha virt. eigenvalues -- 1.17227 1.19480 1.29575 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38377 1.40007 1.40321 1.43617 Alpha virt. eigenvalues -- 1.44690 1.53724 1.59672 1.63891 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77063 2.01323 2.08161 2.33003 Alpha virt. eigenvalues -- 2.48426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195729 0.396782 0.399794 0.544576 -0.038977 -0.080350 2 H 0.396782 0.467852 -0.021972 -0.051780 -0.001941 0.002671 3 H 0.399794 -0.021972 0.472544 -0.054815 0.002189 -0.001839 4 C 0.544576 -0.051780 -0.054815 5.290740 0.394986 0.265636 5 H -0.038977 -0.001941 0.002189 0.394986 0.441874 -0.039531 6 C -0.080350 0.002671 -0.001839 0.265636 -0.039531 5.462683 7 H 0.001972 0.000058 0.002396 -0.050622 0.002173 0.393968 8 C 0.000544 -0.000070 0.000012 -0.090452 -0.001730 0.248839 9 H 0.000861 -0.000011 0.000046 -0.000310 0.000338 -0.041345 10 C 0.000198 0.000001 -0.000001 -0.000185 0.004265 -0.091509 11 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000041 12 C 0.000054 0.000000 0.000000 0.000108 0.001675 0.000611 13 H 0.000004 0.000000 0.000000 0.000067 0.000050 0.000001 14 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 15 H 0.000662 -0.000066 0.000083 -0.048381 -0.000047 0.383753 16 H -0.000026 0.000001 -0.000001 0.004087 0.000020 -0.044857 7 8 9 10 11 12 1 C 0.001972 0.000544 0.000861 0.000198 0.000000 0.000054 2 H 0.000058 -0.000070 -0.000011 0.000001 0.000000 0.000000 3 H 0.002396 0.000012 0.000046 -0.000001 0.000000 0.000000 4 C -0.050622 -0.090452 -0.000310 -0.000185 0.000154 0.000108 5 H 0.002173 -0.001730 0.000338 0.004265 0.000078 0.001675 6 C 0.393968 0.248839 -0.041345 -0.091509 0.000041 0.000611 7 H 0.491695 -0.037516 -0.000749 0.003527 -0.000038 -0.000048 8 C -0.037516 5.455994 0.388738 0.270130 -0.040652 -0.078870 9 H -0.000749 0.388738 0.489403 -0.048847 0.002210 0.001849 10 C 0.003527 0.270130 -0.048847 5.288913 0.397757 0.541996 11 H -0.000038 -0.040652 0.002210 0.397757 0.460433 -0.041060 12 C -0.000048 -0.078870 0.001849 0.541996 -0.041060 5.195621 13 H 0.000000 -0.001784 0.002246 -0.054379 0.002299 0.399404 14 H 0.000001 0.002578 0.000054 -0.051579 -0.002097 0.395998 15 H -0.023284 -0.048714 0.003157 -0.001450 0.001977 0.000180 16 H -0.002191 0.386867 -0.021911 -0.048701 -0.000657 0.001060 13 14 15 16 1 C 0.000004 0.000000 0.000662 -0.000026 2 H 0.000000 0.000000 -0.000066 0.000001 3 H 0.000000 0.000000 0.000083 -0.000001 4 C 0.000067 0.000002 -0.048381 0.004087 5 H 0.000050 0.000035 -0.000047 0.000020 6 C 0.000001 -0.000071 0.383753 -0.044857 7 H 0.000000 0.000001 -0.023284 -0.002191 8 C -0.001784 0.002578 -0.048714 0.386867 9 H 0.002246 0.000054 0.003157 -0.021911 10 C -0.054379 -0.051579 -0.001450 -0.048701 11 H 0.002299 -0.002097 0.001977 -0.000657 12 C 0.399404 0.395998 0.000180 0.001060 13 H 0.464956 -0.021369 0.000006 0.000054 14 H -0.021369 0.466337 0.000000 -0.000063 15 H 0.000006 0.000000 0.514259 -0.000461 16 H 0.000054 -0.000063 -0.000461 0.503824 Mulliken charges: 1 1 C -0.421823 2 H 0.208476 3 H 0.201564 4 C -0.203811 5 H 0.234543 6 C -0.458700 7 H 0.218658 8 C -0.453914 9 H 0.224271 10 C -0.210135 11 H 0.219553 12 C -0.418580 13 H 0.208445 14 H 0.210173 15 H 0.218326 16 H 0.222954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011783 4 C 0.030732 6 C -0.021716 8 C -0.006689 10 C 0.009418 12 C 0.000038 Electronic spatial extent (au): = 771.9844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2969 Z= 0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0509 YY= -37.4372 ZZ= -39.2185 XY= 0.8903 XZ= -2.1013 YZ= 0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1487 YY= 1.4650 ZZ= -0.3164 XY= 0.8903 XZ= -2.1013 YZ= 0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7563 YYY= -0.4748 ZZZ= 0.0844 XYY= 0.1282 XXY= -4.9258 XXZ= -1.0529 XZZ= -4.0056 YZZ= 0.8156 YYZ= -0.1310 XYZ= -1.8084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7480 YYYY= -212.9458 ZZZZ= -89.9864 XXXY= 11.2185 XXXZ= -30.2823 YYYX= -2.8061 YYYZ= -1.4204 ZZZX= -2.5790 ZZZY= 2.9693 XXYY= -148.5188 XXZZ= -145.8512 YYZZ= -50.9685 XXYZ= -1.3028 YYXZ= 0.0198 ZZXY= 3.3571 N-N= 2.176679336176D+02 E-N=-9.735527592288D+02 KE= 2.312812432680D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RHF|3-21G|C6H10|YD1412|24-Jan-2015 |0||# opt hf/3-21g geom=connectivity||GAUCHE_OPT||0,1|C,-7.0084611062, 0.0705007924,0.2288225795|H,-7.3495154852,-0.9194482485,0.4655949059|H ,-7.4469720709,0.8725120645,0.7942261836|C,-6.1047521222,0.2878441276, -0.7032316644|H,-5.6838115961,-0.5397641317,-1.2451091111|C,-5.5728654 589,1.6487527471,-1.0779057346|H,-6.0542410071,2.409319211,-0.47315476 89|C,-4.0340546109,1.7385717096,-0.887348083|H,-3.7841119472,1.4587597 807,0.1292589181|C,-3.2941348487,0.8622444366,-1.8682857974|H,-3.42904 49693,1.1175344167,-2.9061304632|C,-2.5292737943,-0.1584949817,-1.5423 914822|H,-2.3714030879,-0.4431136373,-0.5184052262|H,-2.0275828862,-0. 7499635894,-2.2845291151|H,-5.8072758805,1.8606381152,-2.1181527797|H, -3.7290443685,2.771284877,-1.0337468615||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-231.6926612|RMSD=6.488e-009|RMSF=1.775e-005|Dipole=0.0428298 ,0.1131194,-0.0576453|Quadrupole=-1.724065,0.9988711,0.7251939,-0.9744 184,-0.8251109,0.0258085|PG=C01 [X(C6H10)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 24 13:08:04 2015.