Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3872. 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 28-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 4 Opt.chk %NoSave %rwf=Gauche 4 Opt.rwf Default route: MaxDisk=10GB --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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 4 Opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.24201 1.45444 -0.4798 H 0.32903 1.01588 -1.45191 C -0.16852 2.74016 -0.35754 H -0.29101 3.17263 0.61347 H -0.37015 3.32284 -1.23203 C 0.48399 0.59888 0.77761 H 1.49279 0.2422 0.77761 H 0.31586 1.19333 1.65126 C -0.48399 -0.59888 0.77761 H -0.31586 -1.19333 1.65126 H -1.49279 -0.2422 0.77761 C -0.24201 -1.45444 -0.4798 H -0.32903 -1.01588 -1.45191 C 0.16852 -2.74016 -0.35754 H 0.29101 -3.17263 0.61347 H 0.37015 -3.32284 -1.23203 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6996 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0868 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0672 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0868 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0672 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 177.8036 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -2.1964 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 2.1964 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -177.8036 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 62.2049 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -177.7951 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -57.7951 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -122.2049 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -2.2049 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 117.7951 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -57.7951 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 117.7951 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -177.7951 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -2.2049 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 62.2049 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -122.2049 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 2.1964 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -177.8036 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 177.8036 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -2.1964 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242012 1.454440 -0.479798 2 1 0 0.329030 1.015880 -1.451906 3 6 0 -0.168515 2.740165 -0.357542 4 1 0 -0.291010 3.172630 0.613473 5 1 0 -0.370153 3.322845 -1.232028 6 6 0 0.483986 0.598881 0.777606 7 1 0 1.492785 0.242197 0.777606 8 1 0 0.315861 1.193328 1.651258 9 6 0 -0.483986 -0.598881 0.777606 10 1 0 -0.315861 -1.193328 1.651258 11 1 0 -1.492785 -0.242197 0.777606 12 6 0 -0.242012 -1.454440 -0.479798 13 1 0 -0.329030 -1.015880 -1.451906 14 6 0 0.168515 -2.740165 -0.357542 15 1 0 0.291010 -3.172630 0.613473 16 1 0 0.370153 -3.322845 -1.232028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.101985 0.000000 4 H 2.105120 3.049887 1.070000 0.000000 5 H 2.105120 2.420597 1.070000 1.853294 0.000000 6 C 1.540000 2.273461 2.509864 2.692906 3.491155 7 H 2.148263 2.631280 3.207542 3.434575 4.123052 8 H 2.148263 3.108261 2.581201 2.315800 3.649492 9 C 2.514809 2.870396 3.540806 3.780010 4.408119 10 H 3.444314 3.863432 4.419203 4.487673 5.358367 11 H 2.732978 3.142052 3.454958 3.623844 4.243637 12 C 2.948875 2.715431 4.197030 4.754727 4.837843 13 H 2.715431 2.135672 3.915517 4.670209 4.344487 14 C 4.197030 3.915517 5.490683 6.009591 6.149388 15 H 4.754727 4.670209 6.009591 6.371898 6.784851 16 H 4.837843 4.344487 6.149388 6.784851 6.686796 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.870396 3.142052 3.863432 2.273461 3.108261 14 C 3.540806 3.454958 4.419203 2.509864 2.581201 15 H 3.780010 3.623844 4.487673 2.692906 2.315800 16 H 4.408119 4.243637 5.358367 3.491155 3.649492 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.631280 1.070000 0.000000 14 C 3.207542 1.355200 2.101985 0.000000 15 H 3.434575 2.105120 3.049887 1.070000 0.000000 16 H 4.123052 2.105120 2.420597 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216495 1.458457 -0.479798 2 1 0 0.311183 1.021488 -1.451906 3 6 0 -0.216495 2.736792 -0.357542 4 1 0 -0.346547 3.167045 0.613473 5 1 0 -0.428310 3.315850 -1.232028 6 6 0 0.473419 0.607268 0.777606 7 1 0 1.488313 0.268312 0.777606 8 1 0 0.294907 1.198678 1.651258 9 6 0 -0.473419 -0.607268 0.777606 10 1 0 -0.294907 -1.198678 1.651258 11 1 0 -1.488313 -0.268312 0.777606 12 6 0 -0.216495 -1.458457 -0.479798 13 1 0 -0.311183 -1.021488 -1.451906 14 6 0 0.216495 -2.736792 -0.357542 15 1 0 0.346547 -3.167045 0.613473 16 1 0 0.428310 -3.315850 -1.232028 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9228037 1.6831316 1.5545725 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2141647348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.63D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.681737307 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17798 -11.17793 -11.16616 -11.16600 -11.16120 Alpha occ. eigenvalues -- -11.16120 -1.09656 -1.03920 -0.97115 -0.85858 Alpha occ. eigenvalues -- -0.78303 -0.74084 -0.65581 -0.63844 -0.60827 Alpha occ. eigenvalues -- -0.56727 -0.54907 -0.53208 -0.52715 -0.46731 Alpha occ. eigenvalues -- -0.46545 -0.36212 -0.34691 Alpha virt. eigenvalues -- 0.17571 0.18604 0.27576 0.29500 0.30876 Alpha virt. eigenvalues -- 0.32790 0.33054 0.34729 0.35999 0.38333 Alpha virt. eigenvalues -- 0.38622 0.41405 0.44207 0.47927 0.53354 Alpha virt. eigenvalues -- 0.56112 0.59894 0.86039 0.91342 0.95069 Alpha virt. eigenvalues -- 0.95341 0.99033 1.01654 1.01804 1.01966 Alpha virt. eigenvalues -- 1.09122 1.09337 1.09442 1.09890 1.12081 Alpha virt. eigenvalues -- 1.19875 1.22568 1.25034 1.30847 1.33600 Alpha virt. eigenvalues -- 1.35940 1.38039 1.40374 1.42978 1.43954 Alpha virt. eigenvalues -- 1.44607 1.46795 1.62031 1.67643 1.68845 Alpha virt. eigenvalues -- 1.74723 1.77148 1.99902 2.06894 2.33887 Alpha virt. eigenvalues -- 2.48717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.306594 0.396575 0.534889 -0.053622 -0.051952 0.281479 2 H 0.396575 0.444658 -0.039586 0.001974 -0.001076 -0.031088 3 C 0.534889 -0.039586 5.209768 0.399416 0.394149 -0.083620 4 H -0.053622 0.001974 0.399416 0.462905 -0.018802 -0.001896 5 H -0.051952 -0.001076 0.394149 -0.018802 0.465133 0.002652 6 C 0.281479 -0.031088 -0.083620 -0.001896 0.002652 5.454124 7 H -0.046357 0.000005 0.001171 0.000083 -0.000060 0.380910 8 H -0.045848 0.001619 0.000465 0.002181 0.000098 0.392939 9 C -0.096268 -0.001416 0.001528 0.000067 -0.000084 0.239520 10 H 0.004020 -0.000022 -0.000044 -0.000002 0.000001 -0.040524 11 H 0.000332 0.000328 0.001148 0.000051 -0.000011 -0.047778 12 C -0.004727 0.000916 0.000190 -0.000002 0.000002 -0.096268 13 H 0.000916 0.001454 0.000117 0.000000 -0.000005 -0.001416 14 C 0.000190 0.000117 -0.000001 0.000000 0.000000 0.001528 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000067 16 H 0.000002 -0.000005 0.000000 0.000000 0.000000 -0.000084 7 8 9 10 11 12 1 C -0.046357 -0.045848 -0.096268 0.004020 0.000332 -0.004727 2 H 0.000005 0.001619 -0.001416 -0.000022 0.000328 0.000916 3 C 0.001171 0.000465 0.001528 -0.000044 0.001148 0.000190 4 H 0.000083 0.002181 0.000067 -0.000002 0.000051 -0.000002 5 H -0.000060 0.000098 -0.000084 0.000001 -0.000011 0.000002 6 C 0.380910 0.392939 0.239520 -0.040524 -0.047778 -0.096268 7 H 0.497646 -0.021258 -0.047778 -0.000857 0.003507 0.000332 8 H -0.021258 0.486874 -0.040524 -0.001706 -0.000857 0.004020 9 C -0.047778 -0.040524 5.454124 0.392939 0.380910 0.281479 10 H -0.000857 -0.001706 0.392939 0.486874 -0.021258 -0.045848 11 H 0.003507 -0.000857 0.380910 -0.021258 0.497646 -0.046357 12 C 0.000332 0.004020 0.281479 -0.045848 -0.046357 5.306594 13 H 0.000328 -0.000022 -0.031088 0.001619 0.000005 0.396575 14 C 0.001148 -0.000044 -0.083620 0.000465 0.001171 0.534889 15 H 0.000051 -0.000002 -0.001896 0.002181 0.000083 -0.053622 16 H -0.000011 0.000001 0.002652 0.000098 -0.000060 -0.051952 13 14 15 16 1 C 0.000916 0.000190 -0.000002 0.000002 2 H 0.001454 0.000117 0.000000 -0.000005 3 C 0.000117 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000005 0.000000 0.000000 0.000000 6 C -0.001416 0.001528 0.000067 -0.000084 7 H 0.000328 0.001148 0.000051 -0.000011 8 H -0.000022 -0.000044 -0.000002 0.000001 9 C -0.031088 -0.083620 -0.001896 0.002652 10 H 0.001619 0.000465 0.002181 0.000098 11 H 0.000005 0.001171 0.000083 -0.000060 12 C 0.396575 0.534889 -0.053622 -0.051952 13 H 0.444658 -0.039586 0.001974 -0.001076 14 C -0.039586 5.209768 0.399416 0.394149 15 H 0.001974 0.399416 0.462905 -0.018802 16 H -0.001076 0.394149 -0.018802 0.465133 Mulliken charges: 1 1 C -0.226220 2 H 0.225547 3 C -0.419587 4 H 0.207648 5 H 0.209955 6 C -0.450546 7 H 0.231140 8 H 0.222063 9 C -0.450546 10 H 0.222063 11 H 0.231140 12 C -0.226220 13 H 0.225547 14 C -0.419587 15 H 0.207648 16 H 0.209955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000673 3 C -0.001985 6 C 0.002658 9 C 0.002658 12 C -0.000673 14 C -0.001985 Electronic spatial extent (au): = 810.1129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1641 Tot= 0.1641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0953 YY= -39.2447 ZZ= -36.0038 XY= -2.0362 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9807 YY= -0.1301 ZZ= 3.1108 XY= -2.0362 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9521 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7886 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3516 XYZ= 0.8425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.3425 YYYY= -853.2844 ZZZZ= -151.2121 XXXY= 6.3614 XXXZ= 0.0000 YYYX= -24.1043 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -180.0024 XXZZ= -43.0917 YYZZ= -155.5256 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3792 N-N= 2.162141647348D+02 E-N=-9.704788570707D+02 KE= 2.311264350576D+02 Symmetry A KE= 1.165752365183D+02 Symmetry B KE= 1.145511985393D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.017434316 0.048801924 0.028649737 2 1 0.004847533 -0.001477202 0.000492872 3 6 0.016605225 -0.050054982 -0.011719834 4 1 -0.001066427 0.005154537 -0.000367590 5 1 -0.001717731 0.005341696 0.001278344 6 6 -0.009466033 0.004548942 -0.027070086 7 1 0.009677255 -0.004781053 0.001889559 8 1 0.000777836 0.007070615 0.006846998 9 6 0.009466033 -0.004548942 -0.027070086 10 1 -0.000777836 -0.007070615 0.006846998 11 1 -0.009677255 0.004781053 0.001889559 12 6 0.017434316 -0.048801924 0.028649737 13 1 -0.004847533 0.001477202 0.000492872 14 6 -0.016605225 0.050054982 -0.011719834 15 1 0.001066427 -0.005154537 -0.000367590 16 1 0.001717731 -0.005341696 0.001278344 ------------------------------------------------------------------- Cartesian Forces: Max 0.050054982 RMS 0.017762918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042692640 RMS 0.009521215 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01220 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.85172073D-02 EMin= 2.36824082D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10815514 RMS(Int)= 0.00315950 Iteration 2 RMS(Cart)= 0.00479463 RMS(Int)= 0.00052192 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00052190 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052190 ClnCor: largest displacement from symmetrization is 8.59D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00055 0.00000 0.00141 0.00141 2.02342 R2 2.56096 -0.04269 0.00000 -0.07654 -0.07654 2.48442 R3 2.91018 -0.01085 0.00000 -0.03572 -0.03572 2.87446 R4 2.02201 0.00187 0.00000 0.00479 0.00479 2.02680 R5 2.02201 0.00219 0.00000 0.00560 0.00560 2.02761 R6 2.02201 0.01072 0.00000 0.02742 0.02742 2.04943 R7 2.02201 0.00940 0.00000 0.02404 0.02404 2.04605 R8 2.91018 0.01276 0.00000 0.04200 0.04200 2.95218 R9 2.02201 0.00940 0.00000 0.02404 0.02404 2.04605 R10 2.02201 0.01072 0.00000 0.02742 0.02742 2.04943 R11 2.91018 -0.01085 0.00000 -0.03572 -0.03572 2.87446 R12 2.02201 0.00055 0.00000 0.00141 0.00141 2.02342 R13 2.56096 -0.04269 0.00000 -0.07654 -0.07654 2.48442 R14 2.02201 0.00187 0.00000 0.00479 0.00479 2.02680 R15 2.02201 0.00219 0.00000 0.00560 0.00560 2.02761 A1 2.08915 -0.00379 0.00000 -0.01032 -0.01096 2.07819 A2 2.09591 -0.00928 0.00000 -0.04160 -0.04225 2.05366 A3 2.09557 0.01323 0.00000 0.05636 0.05571 2.15128 A4 2.09440 0.00302 0.00000 0.01691 0.01690 2.11129 A5 2.09440 0.00387 0.00000 0.02169 0.02167 2.11607 A6 2.09440 -0.00689 0.00000 -0.03860 -0.03861 2.05578 A7 1.91063 -0.00221 0.00000 0.01268 0.01176 1.92239 A8 1.91063 -0.00831 0.00000 -0.04841 -0.04823 1.86241 A9 1.91063 0.01763 0.00000 0.08166 0.08122 1.99185 A10 1.91063 0.00152 0.00000 -0.01907 -0.01947 1.89116 A11 1.91063 -0.00582 0.00000 -0.01613 -0.01770 1.89294 A12 1.91063 -0.00281 0.00000 -0.01073 -0.00997 1.90066 A13 1.91063 -0.00281 0.00000 -0.01073 -0.00997 1.90066 A14 1.91063 -0.00582 0.00000 -0.01613 -0.01770 1.89294 A15 1.91063 0.01763 0.00000 0.08166 0.08122 1.99185 A16 1.91063 0.00152 0.00000 -0.01907 -0.01947 1.89116 A17 1.91063 -0.00831 0.00000 -0.04841 -0.04823 1.86241 A18 1.91063 -0.00221 0.00000 0.01268 0.01176 1.92239 A19 2.09591 -0.00928 0.00000 -0.04160 -0.04225 2.05366 A20 2.09557 0.01323 0.00000 0.05636 0.05571 2.15128 A21 2.08915 -0.00379 0.00000 -0.01032 -0.01096 2.07819 A22 2.09440 0.00302 0.00000 0.01691 0.01690 2.11129 A23 2.09440 0.00387 0.00000 0.02169 0.02167 2.11607 A24 2.09440 -0.00689 0.00000 -0.03860 -0.03861 2.05578 D1 3.10326 0.00145 0.00000 0.04328 0.04365 -3.13628 D2 -0.03833 0.00097 0.00000 0.03283 0.03319 -0.00514 D3 0.03833 -0.00046 0.00000 -0.02145 -0.02181 0.01652 D4 -3.10326 -0.00093 0.00000 -0.03190 -0.03227 -3.13553 D5 1.08568 0.00049 0.00000 -0.04054 -0.03982 1.04586 D6 -3.10311 -0.00409 0.00000 -0.08578 -0.08505 3.09503 D7 -1.00871 -0.00183 0.00000 -0.07856 -0.07928 -1.08800 D8 -2.13288 0.00265 0.00000 0.02585 0.02609 -2.10679 D9 -0.03848 -0.00194 0.00000 -0.01939 -0.01915 -0.05763 D10 2.05591 0.00033 0.00000 -0.01217 -0.01338 2.04253 D11 3.14159 0.00360 0.00000 0.07757 0.07751 -3.06408 D12 -1.04720 0.00018 0.00000 0.03777 0.03775 -1.00945 D13 1.04720 0.00470 0.00000 0.09343 0.09327 1.14047 D14 1.04720 -0.00092 0.00000 0.02191 0.02199 1.06919 D15 3.14159 -0.00434 0.00000 -0.01790 -0.01777 3.12382 D16 -1.04720 0.00018 0.00000 0.03777 0.03775 -1.00945 D17 -1.04720 0.00251 0.00000 0.06172 0.06175 -0.98545 D18 1.04720 -0.00092 0.00000 0.02191 0.02199 1.06919 D19 3.14159 0.00360 0.00000 0.07757 0.07751 -3.06408 D20 -1.00871 -0.00183 0.00000 -0.07856 -0.07928 -1.08800 D21 2.05591 0.00033 0.00000 -0.01217 -0.01338 2.04253 D22 -3.10311 -0.00409 0.00000 -0.08578 -0.08505 3.09503 D23 -0.03848 -0.00194 0.00000 -0.01939 -0.01915 -0.05763 D24 1.08568 0.00049 0.00000 -0.04054 -0.03982 1.04586 D25 -2.13288 0.00265 0.00000 0.02585 0.02609 -2.10679 D26 0.03833 -0.00046 0.00000 -0.02145 -0.02181 0.01652 D27 -3.10326 -0.00093 0.00000 -0.03190 -0.03227 -3.13553 D28 3.10326 0.00145 0.00000 0.04328 0.04365 -3.13628 D29 -0.03833 0.00097 0.00000 0.03283 0.03319 -0.00514 Item Value Threshold Converged? Maximum Force 0.042693 0.000450 NO RMS Force 0.009521 0.000300 NO Maximum Displacement 0.336642 0.001800 NO RMS Displacement 0.105472 0.001200 NO Predicted change in Energy=-1.041827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242253 1.571890 -0.462254 2 1 0 0.415019 1.194024 -1.449102 3 6 0 -0.162756 2.814028 -0.315651 4 1 0 -0.340394 3.225212 0.658877 5 1 0 -0.317460 3.452694 -1.163838 6 6 0 0.468706 0.624862 0.706332 7 1 0 1.497645 0.282273 0.715472 8 1 0 0.291530 1.196169 1.608832 9 6 0 -0.468706 -0.624862 0.706332 10 1 0 -0.291530 -1.196169 1.608832 11 1 0 -1.497645 -0.282273 0.715472 12 6 0 -0.242253 -1.571890 -0.462254 13 1 0 -0.415019 -1.194024 -1.449102 14 6 0 0.162756 -2.814028 -0.315651 15 1 0 0.340394 -3.225212 0.658877 16 1 0 0.317460 -3.452694 -1.163838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070747 0.000000 3 C 1.314699 2.059843 0.000000 4 H 2.080838 3.023235 1.072534 0.000000 5 H 2.083968 2.391547 1.072962 1.836998 0.000000 6 C 1.521097 2.229961 2.497127 2.723731 3.480263 7 H 2.150851 2.586262 3.198427 3.470227 4.108282 8 H 2.105467 3.060428 2.554893 2.327822 3.626358 9 C 2.587813 2.955539 3.600559 3.852504 4.488527 10 H 3.498067 3.945022 4.449933 4.522545 5.412976 11 H 2.802178 3.243936 3.525936 3.693898 4.344493 12 C 3.180895 3.009344 4.389088 4.927347 5.073886 13 H 3.009344 2.528188 4.172868 4.896813 4.656488 14 C 4.389088 4.172868 5.637462 6.138019 6.342069 15 H 4.927347 4.896813 6.138019 6.486249 6.953379 16 H 5.073886 4.656488 6.342069 6.953379 6.934516 6 7 8 9 10 6 C 0.000000 7 H 1.084512 0.000000 8 H 1.082723 1.757274 0.000000 9 C 1.562227 2.165528 2.169936 0.000000 10 H 2.169936 2.486972 2.462365 1.082723 0.000000 11 H 2.165528 3.048027 2.486972 1.084512 1.757274 12 C 2.587813 2.802178 3.498067 1.521097 2.105467 13 H 2.955539 3.243936 3.945022 2.229961 3.060428 14 C 3.600559 3.525936 4.449933 2.497127 2.554893 15 H 3.852504 3.693898 4.522545 2.723731 2.327822 16 H 4.488527 4.344493 5.412976 3.480263 3.626358 11 12 13 14 15 11 H 0.000000 12 C 2.150851 0.000000 13 H 2.586262 1.070747 0.000000 14 C 3.198427 1.314699 2.059843 0.000000 15 H 3.470227 2.080838 3.023235 1.072534 0.000000 16 H 4.108282 2.083968 2.391547 1.072962 1.836998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213727 1.576022 -0.459681 2 1 0 0.393312 1.201349 -1.446528 3 6 0 -0.213727 2.810617 -0.313077 4 1 0 -0.398787 3.218513 0.661450 5 1 0 -0.379980 3.446374 -1.161264 6 6 0 0.457305 0.633254 0.708906 7 1 0 1.492283 0.309368 0.718046 8 1 0 0.269805 1.201256 1.611406 9 6 0 -0.457305 -0.633254 0.708906 10 1 0 -0.269805 -1.201256 1.611406 11 1 0 -1.492283 -0.309368 0.718046 12 6 0 -0.213727 -1.576022 -0.459681 13 1 0 -0.393312 -1.201349 -1.446528 14 6 0 0.213727 -2.810617 -0.313077 15 1 0 0.398787 -3.218513 0.661450 16 1 0 0.379980 -3.446374 -1.161264 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9094978 1.5674176 1.4723757 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9036017415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 4 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000891 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.690102831 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001863376 -0.006412239 0.004889628 2 1 0.001781125 -0.003328000 -0.002434894 3 6 0.000885616 -0.000694777 -0.001255388 4 1 -0.001364755 0.003043173 0.000024306 5 1 -0.000650506 0.001866246 0.001385600 6 6 -0.002214474 0.000757474 -0.005862965 7 1 0.000492691 -0.000018903 -0.000413655 8 1 0.001021491 -0.002941318 0.003667369 9 6 0.002214474 -0.000757474 -0.005862965 10 1 -0.001021491 0.002941318 0.003667369 11 1 -0.000492691 0.000018903 -0.000413655 12 6 0.001863376 0.006412239 0.004889628 13 1 -0.001781125 0.003328000 -0.002434894 14 6 -0.000885616 0.000694777 -0.001255388 15 1 0.001364755 -0.003043173 0.000024306 16 1 0.000650506 -0.001866246 0.001385600 ------------------------------------------------------------------- Cartesian Forces: Max 0.006412239 RMS 0.002676112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007329800 RMS 0.002672925 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= -8.37D-03 DEPred=-1.04D-02 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0538D+00 Trust test= 8.03D-01 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00249 0.01230 0.01264 Eigenvalues --- 0.02681 0.02682 0.02682 0.02687 0.03832 Eigenvalues --- 0.04014 0.05304 0.05340 0.09411 0.09470 Eigenvalues --- 0.12903 0.13173 0.14698 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.20764 0.22000 Eigenvalues --- 0.22041 0.24874 0.27569 0.28519 0.30129 Eigenvalues --- 0.36460 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37718 Eigenvalues --- 0.53930 0.57032 RFO step: Lambda=-2.22332870D-03 EMin= 2.36717426D-03 Quartic linear search produced a step of -0.07069. Iteration 1 RMS(Cart)= 0.06216513 RMS(Int)= 0.00111348 Iteration 2 RMS(Cart)= 0.00140408 RMS(Int)= 0.00007106 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00007106 ClnCor: largest displacement from symmetrization is 6.29D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02342 0.00371 -0.00010 0.00938 0.00928 2.03270 R2 2.48442 0.00435 0.00541 -0.00520 0.00021 2.48463 R3 2.87446 -0.00526 0.00253 -0.02284 -0.02031 2.85415 R4 2.02680 0.00141 -0.00034 0.00428 0.00394 2.03074 R5 2.02761 0.00011 -0.00040 0.00119 0.00080 2.02840 R6 2.04943 0.00047 -0.00194 0.00569 0.00375 2.05318 R7 2.04605 0.00134 -0.00170 0.00727 0.00557 2.05162 R8 2.95218 -0.00733 -0.00297 -0.01663 -0.01960 2.93258 R9 2.04605 0.00134 -0.00170 0.00727 0.00557 2.05162 R10 2.04943 0.00047 -0.00194 0.00569 0.00375 2.05318 R11 2.87446 -0.00526 0.00253 -0.02284 -0.02031 2.85415 R12 2.02342 0.00371 -0.00010 0.00938 0.00928 2.03270 R13 2.48442 0.00435 0.00541 -0.00520 0.00021 2.48463 R14 2.02680 0.00141 -0.00034 0.00428 0.00394 2.03074 R15 2.02761 0.00011 -0.00040 0.00119 0.00080 2.02840 A1 2.07819 0.00099 0.00077 0.00607 0.00680 2.08499 A2 2.05366 -0.00401 0.00299 -0.02758 -0.02464 2.02903 A3 2.15128 0.00303 -0.00394 0.02179 0.01781 2.16909 A4 2.11129 0.00242 -0.00119 0.01663 0.01542 2.12671 A5 2.11607 0.00124 -0.00153 0.01066 0.00912 2.12518 A6 2.05578 -0.00365 0.00273 -0.02721 -0.02449 2.03129 A7 1.92239 0.00098 -0.00083 -0.00437 -0.00539 1.91700 A8 1.86241 0.00572 0.00341 0.03911 0.04255 1.90495 A9 1.99185 -0.00698 -0.00574 -0.01576 -0.02153 1.97032 A10 1.89116 -0.00136 0.00138 -0.00791 -0.00660 1.88456 A11 1.89294 0.00245 0.00125 -0.00395 -0.00280 1.89014 A12 1.90066 -0.00066 0.00070 -0.00661 -0.00579 1.89488 A13 1.90066 -0.00066 0.00070 -0.00661 -0.00579 1.89488 A14 1.89294 0.00245 0.00125 -0.00395 -0.00280 1.89014 A15 1.99185 -0.00698 -0.00574 -0.01576 -0.02153 1.97032 A16 1.89116 -0.00136 0.00138 -0.00791 -0.00660 1.88456 A17 1.86241 0.00572 0.00341 0.03911 0.04255 1.90495 A18 1.92239 0.00098 -0.00083 -0.00437 -0.00539 1.91700 A19 2.05366 -0.00401 0.00299 -0.02758 -0.02464 2.02903 A20 2.15128 0.00303 -0.00394 0.02179 0.01781 2.16909 A21 2.07819 0.00099 0.00077 0.00607 0.00680 2.08499 A22 2.11129 0.00242 -0.00119 0.01663 0.01542 2.12671 A23 2.11607 0.00124 -0.00153 0.01066 0.00912 2.12518 A24 2.05578 -0.00365 0.00273 -0.02721 -0.02449 2.03129 D1 -3.13628 -0.00020 -0.00309 0.00637 0.00339 -3.13289 D2 -0.00514 0.00013 -0.00235 0.01510 0.01286 0.00771 D3 0.01652 -0.00047 0.00154 -0.02401 -0.02257 -0.00604 D4 -3.13553 -0.00014 0.00228 -0.01527 -0.01309 3.13456 D5 1.04586 -0.00144 0.00281 -0.07832 -0.07545 0.97041 D6 3.09503 0.00072 0.00601 -0.06778 -0.06162 3.03340 D7 -1.08800 -0.00040 0.00561 -0.05852 -0.05291 -1.14091 D8 -2.10679 -0.00114 -0.00184 -0.04814 -0.05008 -2.15687 D9 -0.05763 0.00101 0.00135 -0.03761 -0.03625 -0.09388 D10 2.04253 -0.00010 0.00095 -0.02835 -0.02753 2.01500 D11 -3.06408 -0.00032 -0.00548 0.01676 0.01132 -3.05276 D12 -1.00945 -0.00094 -0.00267 0.00141 -0.00126 -1.01071 D13 1.14047 -0.00265 -0.00659 -0.01813 -0.02465 1.11582 D14 1.06919 0.00138 -0.00155 0.03630 0.03471 1.10390 D15 3.12382 0.00076 0.00126 0.02095 0.02213 -3.13724 D16 -1.00945 -0.00094 -0.00267 0.00141 -0.00126 -1.01071 D17 -0.98545 0.00200 -0.00437 0.05166 0.04730 -0.93815 D18 1.06919 0.00138 -0.00155 0.03630 0.03471 1.10390 D19 -3.06408 -0.00032 -0.00548 0.01676 0.01132 -3.05276 D20 -1.08800 -0.00040 0.00561 -0.05852 -0.05291 -1.14091 D21 2.04253 -0.00010 0.00095 -0.02835 -0.02753 2.01500 D22 3.09503 0.00072 0.00601 -0.06778 -0.06162 3.03340 D23 -0.05763 0.00101 0.00135 -0.03761 -0.03625 -0.09388 D24 1.04586 -0.00144 0.00281 -0.07832 -0.07545 0.97041 D25 -2.10679 -0.00114 -0.00184 -0.04814 -0.05008 -2.15687 D26 0.01652 -0.00047 0.00154 -0.02401 -0.02257 -0.00604 D27 -3.13553 -0.00014 0.00228 -0.01527 -0.01309 3.13456 D28 -3.13628 -0.00020 -0.00309 0.00637 0.00339 -3.13289 D29 -0.00514 0.00013 -0.00235 0.01510 0.01286 0.00771 Item Value Threshold Converged? Maximum Force 0.007330 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 0.141061 0.001800 NO RMS Displacement 0.062425 0.001200 NO Predicted change in Energy=-1.246315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253690 1.528789 -0.444403 2 1 0 0.479128 1.119377 -1.413216 3 6 0 -0.173086 2.768803 -0.349749 4 1 0 -0.402017 3.218914 0.598829 5 1 0 -0.310801 3.386711 -1.216570 6 6 0 0.475607 0.613076 0.736011 7 1 0 1.499740 0.250282 0.733764 8 1 0 0.319917 1.171405 1.654004 9 6 0 -0.475607 -0.613076 0.736011 10 1 0 -0.319917 -1.171405 1.654004 11 1 0 -1.499740 -0.250282 0.733764 12 6 0 -0.253690 -1.528789 -0.444403 13 1 0 -0.479128 -1.119377 -1.413216 14 6 0 0.173086 -2.768803 -0.349749 15 1 0 0.402017 -3.218914 0.598829 16 1 0 0.310801 -3.386711 -1.216570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075658 0.000000 3 C 1.314812 2.068079 0.000000 4 H 2.091604 3.038552 1.074622 0.000000 5 H 2.089681 2.409038 1.073385 1.825419 0.000000 6 C 1.510349 2.208060 2.499367 2.753077 3.481963 7 H 2.138994 2.531106 3.211743 3.528124 4.113277 8 H 2.129652 3.071790 2.609551 2.413892 3.680432 9 C 2.552026 2.920974 3.564758 3.835151 4.453991 10 H 3.467475 3.910754 4.422875 4.516087 5.386716 11 H 2.761827 3.225121 3.471150 3.641226 4.294776 12 C 3.099390 2.913487 4.299390 4.863232 4.976108 13 H 2.913487 2.435215 4.042594 4.782786 4.513517 14 C 4.299390 4.042594 5.548415 6.089606 6.235053 15 H 4.863232 4.782786 6.089606 6.487843 6.887530 16 H 4.976108 4.513517 6.235053 6.887530 6.801886 6 7 8 9 10 6 C 0.000000 7 H 1.086495 0.000000 8 H 1.085671 1.757069 0.000000 9 C 1.551856 2.155780 2.158690 0.000000 10 H 2.158690 2.485797 2.428610 1.085671 0.000000 11 H 2.155780 3.040960 2.485797 1.086495 1.757069 12 C 2.552026 2.761827 3.467475 1.510349 2.129652 13 H 2.920974 3.225121 3.910754 2.208060 3.071790 14 C 3.564758 3.471150 4.422875 2.499367 2.609551 15 H 3.835151 3.641226 4.516087 2.753077 2.413892 16 H 4.453991 4.294776 5.386716 3.481963 3.680432 11 12 13 14 15 11 H 0.000000 12 C 2.138994 0.000000 13 H 2.531106 1.075658 0.000000 14 C 3.211743 1.314812 2.068079 0.000000 15 H 3.528124 2.091604 3.038552 1.074622 0.000000 16 H 4.113277 2.089681 2.409038 1.073385 1.825419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224977 1.533278 -0.444749 2 1 0 0.458053 1.128165 -1.413562 3 6 0 -0.224977 2.765070 -0.350096 4 1 0 -0.462308 3.210809 0.598483 5 1 0 -0.374255 3.380288 -1.216917 6 6 0 0.464027 0.621887 0.735665 7 1 0 1.494782 0.278362 0.733418 8 1 0 0.297894 1.177199 1.653658 9 6 0 -0.464027 -0.621887 0.735665 10 1 0 -0.297894 -1.177199 1.653658 11 1 0 -1.494782 -0.278362 0.733418 12 6 0 -0.224977 -1.533278 -0.444749 13 1 0 -0.458053 -1.128165 -1.413562 14 6 0 0.224977 -2.765070 -0.350096 15 1 0 0.462308 -3.210809 0.598483 16 1 0 0.374255 -3.380288 -1.216917 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4432299 1.6201093 1.5151385 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0372735514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.03D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 4 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000265 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691360688 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002032455 -0.001644643 0.000513055 2 1 -0.000004050 -0.000196799 0.000131761 3 6 -0.001361054 0.001618476 -0.000341243 4 1 0.000165559 0.000237851 -0.000039698 5 1 -0.000329228 0.000182926 0.000102011 6 6 0.000550960 0.000519246 0.000278593 7 1 -0.000483031 0.000448781 -0.000163596 8 1 0.000757529 -0.000373634 -0.000480882 9 6 -0.000550960 -0.000519246 0.000278593 10 1 -0.000757529 0.000373634 -0.000480882 11 1 0.000483031 -0.000448781 -0.000163596 12 6 -0.002032455 0.001644643 0.000513055 13 1 0.000004050 0.000196799 0.000131761 14 6 0.001361054 -0.001618476 -0.000341243 15 1 -0.000165559 -0.000237851 -0.000039698 16 1 0.000329228 -0.000182926 0.000102011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032455 RMS 0.000764805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398074 RMS 0.000551738 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-03 DEPred=-1.25D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8093D-01 Trust test= 1.01D+00 RLast= 2.27D-01 DXMaxT set to 6.81D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00245 0.01250 0.01395 Eigenvalues --- 0.02678 0.02681 0.02681 0.02704 0.03951 Eigenvalues --- 0.04046 0.05349 0.05389 0.09189 0.09538 Eigenvalues --- 0.12777 0.12925 0.14215 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16037 0.20280 0.22000 Eigenvalues --- 0.22002 0.24354 0.27557 0.28519 0.31403 Eigenvalues --- 0.37085 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37657 Eigenvalues --- 0.53930 0.56141 RFO step: Lambda=-3.20179568D-04 EMin= 2.31287727D-03 Quartic linear search produced a step of 0.06691. Iteration 1 RMS(Cart)= 0.04386431 RMS(Int)= 0.00069232 Iteration 2 RMS(Cart)= 0.00149657 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00004529 ClnCor: largest displacement from symmetrization is 6.95D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03270 -0.00004 0.00062 -0.00007 0.00055 2.03325 R2 2.48463 0.00240 0.00001 0.00525 0.00526 2.48989 R3 2.85415 -0.00024 -0.00136 -0.00077 -0.00212 2.85202 R4 2.03074 0.00003 0.00026 0.00008 0.00034 2.03108 R5 2.02840 0.00007 0.00005 0.00015 0.00020 2.02860 R6 2.05318 -0.00060 0.00025 -0.00188 -0.00162 2.05155 R7 2.05162 -0.00071 0.00037 -0.00212 -0.00175 2.04987 R8 2.93258 0.00144 -0.00131 0.00483 0.00351 2.93610 R9 2.05162 -0.00071 0.00037 -0.00212 -0.00175 2.04987 R10 2.05318 -0.00060 0.00025 -0.00188 -0.00162 2.05155 R11 2.85415 -0.00024 -0.00136 -0.00077 -0.00212 2.85202 R12 2.03270 -0.00004 0.00062 -0.00007 0.00055 2.03325 R13 2.48463 0.00240 0.00001 0.00525 0.00526 2.48989 R14 2.03074 0.00003 0.00026 0.00008 0.00034 2.03108 R15 2.02840 0.00007 0.00005 0.00015 0.00020 2.02860 A1 2.08499 -0.00009 0.00045 0.00025 0.00056 2.08555 A2 2.02903 -0.00055 -0.00165 -0.00278 -0.00458 2.02445 A3 2.16909 0.00065 0.00119 0.00293 0.00397 2.17306 A4 2.12671 0.00004 0.00103 0.00027 0.00130 2.12801 A5 2.12518 0.00028 0.00061 0.00175 0.00236 2.12754 A6 2.03129 -0.00032 -0.00164 -0.00202 -0.00366 2.02763 A7 1.91700 -0.00010 -0.00036 -0.00257 -0.00294 1.91406 A8 1.90495 0.00023 0.00285 0.00239 0.00524 1.91020 A9 1.97032 -0.00056 -0.00144 -0.00287 -0.00431 1.96601 A10 1.88456 -0.00028 -0.00044 -0.00305 -0.00349 1.88107 A11 1.89014 0.00045 -0.00019 0.00306 0.00285 1.89299 A12 1.89488 0.00028 -0.00039 0.00303 0.00265 1.89753 A13 1.89488 0.00028 -0.00039 0.00303 0.00265 1.89753 A14 1.89014 0.00045 -0.00019 0.00306 0.00285 1.89299 A15 1.97032 -0.00056 -0.00144 -0.00287 -0.00431 1.96601 A16 1.88456 -0.00028 -0.00044 -0.00305 -0.00349 1.88107 A17 1.90495 0.00023 0.00285 0.00239 0.00524 1.91020 A18 1.91700 -0.00010 -0.00036 -0.00257 -0.00294 1.91406 A19 2.02903 -0.00055 -0.00165 -0.00278 -0.00458 2.02445 A20 2.16909 0.00065 0.00119 0.00293 0.00397 2.17306 A21 2.08499 -0.00009 0.00045 0.00025 0.00056 2.08555 A22 2.12671 0.00004 0.00103 0.00027 0.00130 2.12801 A23 2.12518 0.00028 0.00061 0.00175 0.00236 2.12754 A24 2.03129 -0.00032 -0.00164 -0.00202 -0.00366 2.02763 D1 -3.13289 -0.00002 0.00023 -0.00954 -0.00933 3.14096 D2 0.00771 -0.00001 0.00086 -0.00906 -0.00822 -0.00050 D3 -0.00604 0.00041 -0.00151 0.02484 0.02335 0.01731 D4 3.13456 0.00043 -0.00088 0.02533 0.02447 -3.12416 D5 0.97041 0.00016 -0.00505 -0.05434 -0.05939 0.91102 D6 3.03340 -0.00011 -0.00412 -0.05812 -0.06225 2.97115 D7 -1.14091 0.00004 -0.00354 -0.05450 -0.05806 -1.19897 D8 -2.15687 -0.00027 -0.00335 -0.08774 -0.09108 -2.24794 D9 -0.09388 -0.00053 -0.00243 -0.09153 -0.09394 -0.18782 D10 2.01500 -0.00039 -0.00184 -0.08790 -0.08975 1.92525 D11 -3.05276 -0.00002 0.00076 0.02631 0.02707 -3.02569 D12 -1.01071 0.00004 -0.00008 0.02601 0.02592 -0.98478 D13 1.11582 -0.00014 -0.00165 0.02304 0.02139 1.13721 D14 1.10390 0.00016 0.00232 0.02927 0.03160 1.13549 D15 -3.13724 0.00022 0.00148 0.02897 0.03045 -3.10678 D16 -1.01071 0.00004 -0.00008 0.02601 0.02592 -0.98478 D17 -0.93815 0.00010 0.00316 0.02958 0.03274 -0.90541 D18 1.10390 0.00016 0.00232 0.02927 0.03160 1.13549 D19 -3.05276 -0.00002 0.00076 0.02631 0.02707 -3.02569 D20 -1.14091 0.00004 -0.00354 -0.05450 -0.05806 -1.19897 D21 2.01500 -0.00039 -0.00184 -0.08790 -0.08975 1.92525 D22 3.03340 -0.00011 -0.00412 -0.05812 -0.06225 2.97115 D23 -0.09388 -0.00053 -0.00243 -0.09153 -0.09394 -0.18782 D24 0.97041 0.00016 -0.00505 -0.05434 -0.05939 0.91102 D25 -2.15687 -0.00027 -0.00335 -0.08774 -0.09108 -2.24794 D26 -0.00604 0.00041 -0.00151 0.02484 0.02335 0.01731 D27 3.13456 0.00043 -0.00088 0.02533 0.02447 -3.12416 D28 -3.13289 -0.00002 0.00023 -0.00954 -0.00933 3.14096 D29 0.00771 -0.00001 0.00086 -0.00906 -0.00822 -0.00050 Item Value Threshold Converged? Maximum Force 0.002398 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.130509 0.001800 NO RMS Displacement 0.044052 0.001200 NO Predicted change in Energy=-1.797839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291960 1.523557 -0.438900 2 1 0 0.548190 1.124685 -1.404776 3 6 0 -0.186484 2.747908 -0.348835 4 1 0 -0.455636 3.184934 0.595498 5 1 0 -0.329873 3.366033 -1.214712 6 6 0 0.496868 0.597185 0.734816 7 1 0 1.508219 0.202912 0.716893 8 1 0 0.374100 1.152222 1.658684 9 6 0 -0.496868 -0.597185 0.734816 10 1 0 -0.374100 -1.152222 1.658684 11 1 0 -1.508219 -0.202912 0.716893 12 6 0 -0.291960 -1.523557 -0.438900 13 1 0 -0.548190 -1.124685 -1.404776 14 6 0 0.186484 -2.747908 -0.348835 15 1 0 0.455636 -3.184934 0.595498 16 1 0 0.329873 -3.366033 -1.214712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075951 0.000000 3 C 1.317595 2.071139 0.000000 4 H 2.095006 3.041938 1.074801 0.000000 5 H 2.093629 2.414697 1.073491 1.823587 0.000000 6 C 1.509225 2.204256 2.503373 2.760999 3.485782 7 H 2.135239 2.504556 3.238024 3.572662 4.137030 8 H 2.131782 3.068527 2.624995 2.439414 3.694989 9 C 2.549001 2.938509 3.529914 3.784909 4.419915 10 H 3.464576 3.926794 4.390484 4.466311 5.354717 11 H 2.749036 3.239261 3.404424 3.549672 4.225751 12 C 3.102557 2.941420 4.273716 4.823551 4.950900 13 H 2.941420 2.502341 4.030238 4.752102 4.500037 14 C 4.273716 4.030238 5.508458 6.041746 6.196503 15 H 4.823551 4.752102 6.041746 6.434720 6.841714 16 H 4.950900 4.500037 6.196503 6.841714 6.764317 6 7 8 9 10 6 C 0.000000 7 H 1.085636 0.000000 8 H 1.084744 1.753393 0.000000 9 C 1.553715 2.158900 2.161607 0.000000 10 H 2.161607 2.503295 2.422864 1.084744 0.000000 11 H 2.158900 3.043615 2.503295 1.085636 1.753393 12 C 2.549001 2.749036 3.464576 1.509225 2.131782 13 H 2.938509 3.239261 3.926794 2.204256 3.068527 14 C 3.529914 3.404424 4.390484 2.503373 2.624995 15 H 3.784909 3.549672 4.466311 2.760999 2.439414 16 H 4.419915 4.225751 5.354717 3.485782 3.694989 11 12 13 14 15 11 H 0.000000 12 C 2.135239 0.000000 13 H 2.504556 1.075951 0.000000 14 C 3.238024 1.317595 2.071139 0.000000 15 H 3.572662 2.095006 3.041938 1.074801 0.000000 16 H 4.137030 2.093629 2.414697 1.073491 1.823587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254261 1.530300 -0.440381 2 1 0 0.520259 1.137874 -1.406258 3 6 0 -0.254261 2.742468 -0.350316 4 1 0 -0.534119 3.172715 0.594016 5 1 0 -0.412865 3.356864 -1.216193 6 6 0 0.481974 0.609269 0.733334 7 1 0 1.502751 0.240082 0.715412 8 1 0 0.345543 1.161106 1.657203 9 6 0 -0.481974 -0.609269 0.733334 10 1 0 -0.345543 -1.161106 1.657203 11 1 0 -1.502751 -0.240082 0.715412 12 6 0 -0.254261 -1.530300 -0.440381 13 1 0 -0.520259 -1.137874 -1.406258 14 6 0 0.254261 -2.742468 -0.350316 15 1 0 0.534119 -3.172715 0.594016 16 1 0 0.412865 -3.356864 -1.216193 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1830838 1.6355237 1.5367342 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1996180938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.12D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 4 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001878 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691495388 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001762795 0.001010677 -0.000526445 2 1 0.000358721 0.000290577 0.000116172 3 6 0.000333672 -0.001291395 -0.000090261 4 1 0.000273195 -0.000160439 0.000117668 5 1 0.000172703 -0.000143119 -0.000081648 6 6 0.001273404 0.000713484 0.000429343 7 1 -0.000303085 -0.000402597 0.000172945 8 1 -0.000149418 0.000133778 -0.000137775 9 6 -0.001273404 -0.000713484 0.000429343 10 1 0.000149418 -0.000133778 -0.000137775 11 1 0.000303085 0.000402597 0.000172945 12 6 0.001762795 -0.001010677 -0.000526445 13 1 -0.000358721 -0.000290577 0.000116172 14 6 -0.000333672 0.001291395 -0.000090261 15 1 -0.000273195 0.000160439 0.000117668 16 1 -0.000172703 0.000143119 -0.000081648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762795 RMS 0.000620788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001768864 RMS 0.000394180 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.35D-04 DEPred=-1.80D-04 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.1452D+00 8.5972D-01 Trust test= 7.49D-01 RLast= 2.87D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00288 0.01253 0.01613 Eigenvalues --- 0.02632 0.02681 0.02681 0.02736 0.03967 Eigenvalues --- 0.04032 0.05344 0.05475 0.09162 0.09605 Eigenvalues --- 0.12757 0.13404 0.14311 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16044 0.19898 0.21988 Eigenvalues --- 0.22000 0.23527 0.27609 0.28519 0.31320 Eigenvalues --- 0.37054 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37267 0.37599 Eigenvalues --- 0.53930 0.61683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.00180870D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84048 0.15952 Iteration 1 RMS(Cart)= 0.02555939 RMS(Int)= 0.00018983 Iteration 2 RMS(Cart)= 0.00024912 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000417 ClnCor: largest displacement from symmetrization is 6.22D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 -0.00013 -0.00009 -0.00011 -0.00020 2.03306 R2 2.48989 -0.00177 -0.00084 -0.00122 -0.00206 2.48784 R3 2.85202 0.00027 0.00034 0.00004 0.00038 2.85240 R4 2.03108 -0.00003 -0.00005 0.00005 0.00000 2.03108 R5 2.02860 -0.00004 -0.00003 -0.00002 -0.00005 2.02856 R6 2.05155 -0.00014 0.00026 -0.00080 -0.00054 2.05101 R7 2.04987 -0.00003 0.00028 -0.00060 -0.00032 2.04955 R8 2.93610 0.00024 -0.00056 0.00195 0.00139 2.93749 R9 2.04987 -0.00003 0.00028 -0.00060 -0.00032 2.04955 R10 2.05155 -0.00014 0.00026 -0.00080 -0.00054 2.05101 R11 2.85202 0.00027 0.00034 0.00004 0.00038 2.85240 R12 2.03325 -0.00013 -0.00009 -0.00011 -0.00020 2.03306 R13 2.48989 -0.00177 -0.00084 -0.00122 -0.00206 2.48784 R14 2.03108 -0.00003 -0.00005 0.00005 0.00000 2.03108 R15 2.02860 -0.00004 -0.00003 -0.00002 -0.00005 2.02856 A1 2.08555 0.00001 -0.00009 0.00008 -0.00001 2.08554 A2 2.02445 0.00022 0.00073 -0.00056 0.00018 2.02463 A3 2.17306 -0.00022 -0.00063 0.00058 -0.00005 2.17300 A4 2.12801 -0.00021 -0.00021 -0.00069 -0.00091 2.12711 A5 2.12754 -0.00011 -0.00038 0.00023 -0.00016 2.12739 A6 2.02763 0.00032 0.00058 0.00046 0.00103 2.02866 A7 1.91406 0.00057 0.00047 0.00204 0.00250 1.91656 A8 1.91020 0.00015 -0.00084 0.00208 0.00124 1.91143 A9 1.96601 -0.00086 0.00069 -0.00518 -0.00449 1.96152 A10 1.88107 -0.00001 0.00056 0.00080 0.00136 1.88243 A11 1.89299 -0.00017 -0.00045 -0.00158 -0.00204 1.89095 A12 1.89753 0.00034 -0.00042 0.00205 0.00163 1.89916 A13 1.89753 0.00034 -0.00042 0.00205 0.00163 1.89916 A14 1.89299 -0.00017 -0.00045 -0.00158 -0.00204 1.89095 A15 1.96601 -0.00086 0.00069 -0.00518 -0.00449 1.96152 A16 1.88107 -0.00001 0.00056 0.00080 0.00136 1.88243 A17 1.91020 0.00015 -0.00084 0.00208 0.00124 1.91143 A18 1.91406 0.00057 0.00047 0.00204 0.00250 1.91656 A19 2.02445 0.00022 0.00073 -0.00056 0.00018 2.02463 A20 2.17306 -0.00022 -0.00063 0.00058 -0.00005 2.17300 A21 2.08555 0.00001 -0.00009 0.00008 -0.00001 2.08554 A22 2.12801 -0.00021 -0.00021 -0.00069 -0.00091 2.12711 A23 2.12754 -0.00011 -0.00038 0.00023 -0.00016 2.12739 A24 2.02763 0.00032 0.00058 0.00046 0.00103 2.02866 D1 3.14096 0.00031 0.00149 0.01154 0.01304 -3.12919 D2 -0.00050 0.00005 0.00131 0.00342 0.00474 0.00423 D3 0.01731 0.00005 -0.00372 0.00450 0.00077 0.01808 D4 -3.12416 -0.00022 -0.00390 -0.00362 -0.00753 -3.13168 D5 0.91102 -0.00042 0.00947 -0.03880 -0.02932 0.88170 D6 2.97115 0.00000 0.00993 -0.03539 -0.02545 2.94570 D7 -1.19897 -0.00003 0.00926 -0.03476 -0.02549 -1.22446 D8 -2.24794 -0.00016 0.01453 -0.03197 -0.01745 -2.26539 D9 -0.18782 0.00026 0.01499 -0.02856 -0.01358 -0.20139 D10 1.92525 0.00023 0.01432 -0.02793 -0.01362 1.91163 D11 -3.02569 -0.00009 -0.00432 -0.02012 -0.02444 -3.05013 D12 -0.98478 -0.00001 -0.00414 -0.01892 -0.02305 -1.00784 D13 1.13721 0.00004 -0.00341 -0.02080 -0.02420 1.11301 D14 1.13549 -0.00014 -0.00504 -0.01824 -0.02329 1.11221 D15 -3.10678 -0.00005 -0.00486 -0.01704 -0.02190 -3.12868 D16 -0.98478 -0.00001 -0.00414 -0.01892 -0.02305 -1.00784 D17 -0.90541 -0.00022 -0.00522 -0.01945 -0.02467 -0.93008 D18 1.13549 -0.00014 -0.00504 -0.01824 -0.02329 1.11221 D19 -3.02569 -0.00009 -0.00432 -0.02012 -0.02444 -3.05013 D20 -1.19897 -0.00003 0.00926 -0.03476 -0.02549 -1.22446 D21 1.92525 0.00023 0.01432 -0.02793 -0.01362 1.91163 D22 2.97115 0.00000 0.00993 -0.03539 -0.02545 2.94570 D23 -0.18782 0.00026 0.01499 -0.02856 -0.01358 -0.20139 D24 0.91102 -0.00042 0.00947 -0.03880 -0.02932 0.88170 D25 -2.24794 -0.00016 0.01453 -0.03197 -0.01745 -2.26539 D26 0.01731 0.00005 -0.00372 0.00450 0.00077 0.01808 D27 -3.12416 -0.00022 -0.00390 -0.00362 -0.00753 -3.13168 D28 3.14096 0.00031 0.00149 0.01154 0.01304 -3.12919 D29 -0.00050 0.00005 0.00131 0.00342 0.00474 0.00423 Item Value Threshold Converged? Maximum Force 0.001769 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.073851 0.001800 NO RMS Displacement 0.025600 0.001200 NO Predicted change in Energy=-3.452145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301594 1.510202 -0.436295 2 1 0 0.587270 1.109951 -1.393184 3 6 0 -0.190759 2.729059 -0.364405 4 1 0 -0.477940 3.170826 0.572378 5 1 0 -0.321153 3.340400 -1.237095 6 6 0 0.498496 0.596306 0.748772 7 1 0 1.507952 0.197636 0.742124 8 1 0 0.369600 1.159948 1.666374 9 6 0 -0.498496 -0.596306 0.748772 10 1 0 -0.369600 -1.159948 1.666374 11 1 0 -1.507952 -0.197636 0.742124 12 6 0 -0.301594 -1.510202 -0.436295 13 1 0 -0.587270 -1.109951 -1.393184 14 6 0 0.190759 -2.729059 -0.364405 15 1 0 0.477940 -3.170826 0.572378 16 1 0 0.321153 -3.340400 -1.237095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.316508 2.070079 0.000000 4 H 2.093506 3.040610 1.074799 0.000000 5 H 2.092539 2.413400 1.073466 1.824151 0.000000 6 C 1.509424 2.204470 2.502573 2.759111 3.485046 7 H 2.137007 2.497901 3.243166 3.579447 4.140036 8 H 2.132725 3.067698 2.626818 2.441062 3.696166 9 C 2.545959 2.945875 3.520216 3.771316 4.412797 10 H 3.464307 3.927968 4.390948 4.468129 5.355895 11 H 2.753151 3.264855 3.394842 3.526511 4.224157 12 C 3.080045 2.927613 4.241320 4.791716 4.916300 13 H 2.927613 2.511476 3.994197 4.711734 4.461032 14 C 4.241320 3.994197 5.471436 6.011104 6.153209 15 H 4.791716 4.711734 6.011104 6.413288 6.805058 16 H 4.916300 4.461032 6.153209 6.805058 6.711606 6 7 8 9 10 6 C 0.000000 7 H 1.085349 0.000000 8 H 1.084573 1.753889 0.000000 9 C 1.554451 2.157828 2.163334 0.000000 10 H 2.163334 2.494489 2.434818 1.084573 0.000000 11 H 2.157828 3.041696 2.494489 1.085349 1.753889 12 C 2.545959 2.753151 3.464307 1.509424 2.132725 13 H 2.945875 3.264855 3.927968 2.204470 3.067698 14 C 3.520216 3.394842 4.390948 2.502573 2.626818 15 H 3.771316 3.526511 4.468129 2.759111 2.441062 16 H 4.412797 4.224157 5.355895 3.485046 3.696166 11 12 13 14 15 11 H 0.000000 12 C 2.137007 0.000000 13 H 2.497901 1.075848 0.000000 14 C 3.243166 1.316508 2.070079 0.000000 15 H 3.579447 2.093506 3.040610 1.074799 0.000000 16 H 4.140036 2.092539 2.413400 1.073466 1.824151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262021 1.517569 -0.437992 2 1 0 0.558060 1.124921 -1.394881 3 6 0 -0.262021 2.723141 -0.366102 4 1 0 -0.560650 3.157252 0.570680 5 1 0 -0.408348 3.330866 -1.238792 6 6 0 0.482741 0.609131 0.747075 7 1 0 1.502271 0.236981 0.740427 8 1 0 0.339157 1.169212 1.664677 9 6 0 -0.482741 -0.609131 0.747075 10 1 0 -0.339157 -1.169212 1.664677 11 1 0 -1.502271 -0.236981 0.740427 12 6 0 -0.262021 -1.517569 -0.437992 13 1 0 -0.558060 -1.124921 -1.394881 14 6 0 0.262021 -2.723141 -0.366102 15 1 0 0.560650 -3.157252 0.570680 16 1 0 0.408348 -3.330866 -1.238792 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9524791 1.6554022 1.5518788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4682955845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.09D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 4 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000594 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691525907 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000230208 0.000377953 -0.000363541 2 1 -0.000190634 -0.000038421 0.000063343 3 6 0.000257918 0.000069130 0.000160081 4 1 -0.000124816 -0.000129478 0.000023407 5 1 -0.000081351 -0.000130272 -0.000048618 6 6 0.000345926 0.000141581 0.000235357 7 1 -0.000088960 -0.000096218 -0.000036139 8 1 -0.000179776 0.000122140 -0.000033890 9 6 -0.000345926 -0.000141581 0.000235357 10 1 0.000179776 -0.000122140 -0.000033890 11 1 0.000088960 0.000096218 -0.000036139 12 6 -0.000230208 -0.000377953 -0.000363541 13 1 0.000190634 0.000038421 0.000063343 14 6 -0.000257918 -0.000069130 0.000160081 15 1 0.000124816 0.000129478 0.000023407 16 1 0.000081351 0.000130272 -0.000048618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377953 RMS 0.000181151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350842 RMS 0.000112032 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.05D-05 DEPred=-3.45D-05 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4459D+00 3.1844D-01 Trust test= 8.84D-01 RLast= 1.06D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00176 0.00237 0.00290 0.01253 0.01731 Eigenvalues --- 0.02638 0.02681 0.02682 0.03304 0.03996 Eigenvalues --- 0.04123 0.05355 0.05387 0.09115 0.09410 Eigenvalues --- 0.12727 0.13115 0.14373 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16057 0.20678 0.21986 Eigenvalues --- 0.22000 0.22973 0.27575 0.28519 0.31731 Eigenvalues --- 0.36948 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37310 0.37619 Eigenvalues --- 0.53930 0.60113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.47707611D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87558 0.10208 0.02234 Iteration 1 RMS(Cart)= 0.00459093 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00009 0.00001 -0.00022 -0.00020 2.03285 R2 2.48784 -0.00019 0.00014 -0.00086 -0.00072 2.48711 R3 2.85240 0.00021 0.00000 0.00058 0.00058 2.85298 R4 2.03108 0.00000 -0.00001 0.00002 0.00002 2.03109 R5 2.02856 -0.00002 0.00000 -0.00006 -0.00006 2.02850 R6 2.05101 -0.00005 0.00010 -0.00020 -0.00009 2.05092 R7 2.04955 0.00006 0.00008 0.00010 0.00018 2.04972 R8 2.93749 0.00035 -0.00025 0.00134 0.00109 2.93858 R9 2.04955 0.00006 0.00008 0.00010 0.00018 2.04972 R10 2.05101 -0.00005 0.00010 -0.00020 -0.00009 2.05092 R11 2.85240 0.00021 0.00000 0.00058 0.00058 2.85298 R12 2.03306 -0.00009 0.00001 -0.00022 -0.00020 2.03285 R13 2.48784 -0.00019 0.00014 -0.00086 -0.00072 2.48711 R14 2.03108 0.00000 -0.00001 0.00002 0.00002 2.03109 R15 2.02856 -0.00002 0.00000 -0.00006 -0.00006 2.02850 A1 2.08554 0.00012 -0.00001 0.00049 0.00048 2.08602 A2 2.02463 0.00011 0.00008 0.00026 0.00034 2.02497 A3 2.17300 -0.00023 -0.00008 -0.00077 -0.00085 2.17215 A4 2.12711 -0.00005 0.00008 -0.00039 -0.00031 2.12680 A5 2.12739 -0.00007 -0.00003 -0.00032 -0.00036 2.12703 A6 2.02866 0.00012 -0.00005 0.00075 0.00069 2.02936 A7 1.91656 0.00003 -0.00025 0.00119 0.00094 1.91750 A8 1.91143 -0.00012 -0.00027 -0.00062 -0.00089 1.91054 A9 1.96152 0.00012 0.00066 -0.00086 -0.00020 1.96132 A10 1.88243 0.00011 -0.00009 0.00146 0.00137 1.88380 A11 1.89095 -0.00012 0.00019 -0.00102 -0.00083 1.89012 A12 1.89916 -0.00003 -0.00026 -0.00006 -0.00033 1.89883 A13 1.89916 -0.00003 -0.00026 -0.00006 -0.00033 1.89883 A14 1.89095 -0.00012 0.00019 -0.00102 -0.00083 1.89012 A15 1.96152 0.00012 0.00066 -0.00086 -0.00020 1.96132 A16 1.88243 0.00011 -0.00009 0.00146 0.00137 1.88380 A17 1.91143 -0.00012 -0.00027 -0.00062 -0.00089 1.91054 A18 1.91656 0.00003 -0.00025 0.00119 0.00094 1.91750 A19 2.02463 0.00011 0.00008 0.00026 0.00034 2.02497 A20 2.17300 -0.00023 -0.00008 -0.00077 -0.00085 2.17215 A21 2.08554 0.00012 -0.00001 0.00049 0.00048 2.08602 A22 2.12711 -0.00005 0.00008 -0.00039 -0.00031 2.12680 A23 2.12739 -0.00007 -0.00003 -0.00032 -0.00036 2.12703 A24 2.02866 0.00012 -0.00005 0.00075 0.00069 2.02936 D1 -3.12919 -0.00020 -0.00141 -0.00483 -0.00625 -3.13544 D2 0.00423 0.00005 -0.00041 0.00105 0.00065 0.00488 D3 0.01808 -0.00008 -0.00062 -0.00061 -0.00123 0.01685 D4 -3.13168 0.00017 0.00039 0.00528 0.00567 -3.12602 D5 0.88170 0.00002 0.00498 -0.00409 0.00089 0.88259 D6 2.94570 0.00010 0.00456 -0.00197 0.00259 2.94829 D7 -1.22446 0.00007 0.00447 -0.00304 0.00142 -1.22304 D8 -2.26539 -0.00009 0.00421 -0.00818 -0.00397 -2.26936 D9 -0.20139 -0.00001 0.00379 -0.00606 -0.00227 -0.20366 D10 1.91163 -0.00005 0.00370 -0.00713 -0.00344 1.90820 D11 -3.05013 -0.00001 0.00244 -0.00876 -0.00632 -3.05645 D12 -1.00784 0.00003 0.00229 -0.00762 -0.00533 -1.01316 D13 1.11301 0.00007 0.00253 -0.00738 -0.00484 1.10817 D14 1.11221 -0.00006 0.00219 -0.00900 -0.00680 1.10540 D15 -3.12868 -0.00001 0.00204 -0.00786 -0.00581 -3.13450 D16 -1.00784 0.00003 0.00229 -0.00762 -0.00533 -1.01316 D17 -0.93008 -0.00010 0.00234 -0.01014 -0.00780 -0.93788 D18 1.11221 -0.00006 0.00219 -0.00900 -0.00680 1.10540 D19 -3.05013 -0.00001 0.00244 -0.00876 -0.00632 -3.05645 D20 -1.22446 0.00007 0.00447 -0.00304 0.00142 -1.22304 D21 1.91163 -0.00005 0.00370 -0.00713 -0.00344 1.90820 D22 2.94570 0.00010 0.00456 -0.00197 0.00259 2.94829 D23 -0.20139 -0.00001 0.00379 -0.00606 -0.00227 -0.20366 D24 0.88170 0.00002 0.00498 -0.00409 0.00089 0.88259 D25 -2.26539 -0.00009 0.00421 -0.00818 -0.00397 -2.26936 D26 0.01808 -0.00008 -0.00062 -0.00061 -0.00123 0.01685 D27 -3.13168 0.00017 0.00039 0.00528 0.00567 -3.12602 D28 -3.12919 -0.00020 -0.00141 -0.00483 -0.00625 -3.13544 D29 0.00423 0.00005 -0.00041 0.00105 0.00065 0.00488 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.011313 0.001800 NO RMS Displacement 0.004597 0.001200 NO Predicted change in Energy=-4.990966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305435 1.508245 -0.436172 2 1 0 0.590965 1.105946 -1.392124 3 6 0 -0.189187 2.725903 -0.366593 4 1 0 -0.481389 3.166899 0.569009 5 1 0 -0.322216 3.334414 -1.240825 6 6 0 0.499360 0.595959 0.751017 7 1 0 1.507993 0.195308 0.747361 8 1 0 0.368100 1.161869 1.666996 9 6 0 -0.499360 -0.595959 0.751017 10 1 0 -0.368100 -1.161869 1.666996 11 1 0 -1.507993 -0.195308 0.747361 12 6 0 -0.305435 -1.508245 -0.436172 13 1 0 -0.590965 -1.105946 -1.392124 14 6 0 0.189187 -2.725903 -0.366593 15 1 0 0.481389 -3.166899 0.569009 16 1 0 0.322216 -3.334414 -1.240825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075740 0.000000 3 C 1.316124 2.069930 0.000000 4 H 2.092992 3.040315 1.074807 0.000000 5 H 2.091961 2.413060 1.073435 1.824526 0.000000 6 C 1.509732 2.204888 2.501961 2.757667 3.484473 7 H 2.137919 2.499519 3.244260 3.580475 4.142044 8 H 2.132421 3.067737 2.625311 2.438720 3.694849 9 C 2.546525 2.945903 3.518527 3.767301 4.409835 10 H 3.465036 3.926959 4.391158 4.467286 5.354819 11 H 2.755243 3.267458 3.393172 3.519966 4.221124 12 C 3.077723 2.924273 4.236315 4.785220 4.909083 13 H 2.924273 2.507873 3.987005 4.702686 4.451058 14 C 4.236315 3.987005 5.464921 6.004177 6.144368 15 H 4.785220 4.702686 6.004177 6.406555 6.796201 16 H 4.909083 4.451058 6.144368 6.796201 6.699892 6 7 8 9 10 6 C 0.000000 7 H 1.085300 0.000000 8 H 1.084666 1.754800 0.000000 9 C 1.555027 2.157680 2.163669 0.000000 10 H 2.163669 2.491462 2.437571 1.084666 0.000000 11 H 2.157680 3.041176 2.491462 1.085300 1.754800 12 C 2.546525 2.755243 3.465036 1.509732 2.132421 13 H 2.945903 3.267458 3.926959 2.204888 3.067737 14 C 3.518527 3.393172 4.391158 2.501961 2.625311 15 H 3.767301 3.519966 4.467286 2.757667 2.438720 16 H 4.409835 4.221124 5.354819 3.484473 3.694849 11 12 13 14 15 11 H 0.000000 12 C 2.137919 0.000000 13 H 2.499519 1.075740 0.000000 14 C 3.244260 1.316124 2.069930 0.000000 15 H 3.580475 2.092992 3.040315 1.074807 0.000000 16 H 4.142044 2.091961 2.413060 1.073435 1.824526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263927 1.516060 -0.437908 2 1 0 0.560390 1.121748 -1.393860 3 6 0 -0.263927 2.719684 -0.368329 4 1 0 -0.568121 3.152495 0.567273 5 1 0 -0.413605 3.324315 -1.242561 6 6 0 0.482816 0.609439 0.749281 7 1 0 1.502065 0.236621 0.745625 8 1 0 0.336075 1.171534 1.665260 9 6 0 -0.482816 -0.609439 0.749281 10 1 0 -0.336075 -1.171534 1.665260 11 1 0 -1.502065 -0.236621 0.745625 12 6 0 -0.263927 -1.516060 -0.437908 13 1 0 -0.560390 -1.121748 -1.393860 14 6 0 0.263927 -2.719684 -0.368329 15 1 0 0.568121 -3.152495 0.567273 16 1 0 0.413605 -3.324315 -1.242561 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9108585 1.6588211 1.5545495 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5104575611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 4 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000354 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691529386 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000126899 -0.000320073 -0.000169538 2 1 0.000033801 0.000020451 0.000043704 3 6 -0.000337938 0.000295932 0.000063787 4 1 0.000081024 0.000018427 0.000003758 5 1 0.000077167 0.000026394 0.000006620 6 6 0.000208333 0.000019051 0.000099499 7 1 -0.000032951 0.000034493 -0.000015395 8 1 -0.000036076 -0.000014112 -0.000032435 9 6 -0.000208333 -0.000019051 0.000099499 10 1 0.000036076 0.000014112 -0.000032435 11 1 0.000032951 -0.000034493 -0.000015395 12 6 -0.000126899 0.000320073 -0.000169538 13 1 -0.000033801 -0.000020451 0.000043704 14 6 0.000337938 -0.000295932 0.000063787 15 1 -0.000081024 -0.000018427 0.000003758 16 1 -0.000077167 -0.000026394 0.000006620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337938 RMS 0.000133691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386733 RMS 0.000079897 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.48D-06 DEPred=-4.99D-06 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.4459D+00 7.3078D-02 Trust test= 6.97D-01 RLast= 2.44D-02 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00237 0.00302 0.01253 0.01754 Eigenvalues --- 0.02668 0.02681 0.02681 0.03910 0.04001 Eigenvalues --- 0.04590 0.05287 0.05358 0.09109 0.09346 Eigenvalues --- 0.12724 0.12949 0.14157 0.15848 0.15999 Eigenvalues --- 0.16000 0.16000 0.16073 0.19872 0.21989 Eigenvalues --- 0.22000 0.23010 0.27528 0.28519 0.31379 Eigenvalues --- 0.36906 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37329 0.37720 Eigenvalues --- 0.53930 0.66620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.98472226D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74728 0.22502 0.01810 0.00961 Iteration 1 RMS(Cart)= 0.00311666 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 3.75D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 -0.00004 0.00005 -0.00018 -0.00013 2.03272 R2 2.48711 0.00039 0.00019 0.00045 0.00064 2.48776 R3 2.85298 0.00007 -0.00014 0.00057 0.00043 2.85341 R4 2.03109 -0.00001 -0.00001 -0.00004 -0.00005 2.03105 R5 2.02850 0.00000 0.00001 -0.00004 -0.00003 2.02847 R6 2.05092 -0.00004 0.00005 -0.00022 -0.00016 2.05076 R7 2.04972 -0.00003 -0.00002 -0.00007 -0.00009 2.04963 R8 2.93858 0.00014 -0.00035 0.00071 0.00036 2.93894 R9 2.04972 -0.00003 -0.00002 -0.00007 -0.00009 2.04963 R10 2.05092 -0.00004 0.00005 -0.00022 -0.00016 2.05076 R11 2.85298 0.00007 -0.00014 0.00057 0.00043 2.85341 R12 2.03285 -0.00004 0.00005 -0.00018 -0.00013 2.03272 R13 2.48711 0.00039 0.00019 0.00045 0.00064 2.48776 R14 2.03109 -0.00001 -0.00001 -0.00004 -0.00005 2.03105 R15 2.02850 0.00000 0.00001 -0.00004 -0.00003 2.02847 A1 2.08602 0.00006 -0.00013 0.00043 0.00030 2.08632 A2 2.02497 0.00003 -0.00005 0.00043 0.00038 2.02535 A3 2.17215 -0.00009 0.00018 -0.00086 -0.00068 2.17148 A4 2.12680 -0.00001 0.00009 -0.00025 -0.00016 2.12664 A5 2.12703 0.00000 0.00007 -0.00024 -0.00017 2.12686 A6 2.02936 0.00001 -0.00017 0.00049 0.00033 2.02968 A7 1.91750 -0.00003 -0.00028 0.00047 0.00019 1.91769 A8 1.91054 -0.00003 0.00014 -0.00065 -0.00051 1.91004 A9 1.96132 0.00007 0.00022 -0.00007 0.00015 1.96147 A10 1.88380 0.00002 -0.00035 0.00074 0.00039 1.88419 A11 1.89012 0.00001 0.00024 0.00000 0.00024 1.89035 A12 1.89883 -0.00005 0.00001 -0.00046 -0.00045 1.89839 A13 1.89883 -0.00005 0.00001 -0.00046 -0.00045 1.89839 A14 1.89012 0.00001 0.00024 0.00000 0.00024 1.89035 A15 1.96132 0.00007 0.00022 -0.00007 0.00015 1.96147 A16 1.88380 0.00002 -0.00035 0.00074 0.00039 1.88419 A17 1.91054 -0.00003 0.00014 -0.00065 -0.00051 1.91004 A18 1.91750 -0.00003 -0.00028 0.00047 0.00019 1.91769 A19 2.02497 0.00003 -0.00005 0.00043 0.00038 2.02535 A20 2.17215 -0.00009 0.00018 -0.00086 -0.00068 2.17148 A21 2.08602 0.00006 -0.00013 0.00043 0.00030 2.08632 A22 2.12680 -0.00001 0.00009 -0.00025 -0.00016 2.12664 A23 2.12703 0.00000 0.00007 -0.00024 -0.00017 2.12686 A24 2.02936 0.00001 -0.00017 0.00049 0.00033 2.02968 D1 -3.13544 0.00009 0.00131 0.00037 0.00168 -3.13375 D2 0.00488 -0.00005 -0.00022 -0.00069 -0.00091 0.00397 D3 0.01685 0.00005 0.00006 0.00048 0.00054 0.01739 D4 -3.12602 -0.00009 -0.00146 -0.00059 -0.00205 -3.12807 D5 0.88259 0.00000 0.00116 -0.00096 0.00020 0.88279 D6 2.94829 -0.00001 0.00065 -0.00016 0.00049 2.94877 D7 -1.22304 -0.00004 0.00090 -0.00124 -0.00033 -1.22337 D8 -2.26936 0.00003 0.00236 -0.00106 0.00130 -2.26806 D9 -0.20366 0.00002 0.00185 -0.00026 0.00159 -0.20207 D10 1.90820 -0.00001 0.00211 -0.00133 0.00077 1.90897 D11 -3.05645 0.00001 0.00201 0.00033 0.00235 -3.05410 D12 -1.01316 0.00002 0.00174 0.00096 0.00270 -1.01047 D13 1.10817 0.00004 0.00169 0.00151 0.00320 1.11137 D14 1.10540 -0.00001 0.00206 -0.00021 0.00185 1.10725 D15 -3.13450 0.00000 0.00178 0.00042 0.00220 -3.13230 D16 -1.01316 0.00002 0.00174 0.00096 0.00270 -1.01047 D17 -0.93788 -0.00001 0.00234 -0.00084 0.00150 -0.93638 D18 1.10540 -0.00001 0.00206 -0.00021 0.00185 1.10725 D19 -3.05645 0.00001 0.00201 0.00033 0.00235 -3.05410 D20 -1.22304 -0.00004 0.00090 -0.00124 -0.00033 -1.22337 D21 1.90820 -0.00001 0.00211 -0.00133 0.00077 1.90897 D22 2.94829 -0.00001 0.00065 -0.00016 0.00049 2.94877 D23 -0.20366 0.00002 0.00185 -0.00026 0.00159 -0.20207 D24 0.88259 0.00000 0.00116 -0.00096 0.00020 0.88279 D25 -2.26936 0.00003 0.00236 -0.00106 0.00130 -2.26806 D26 0.01685 0.00005 0.00006 0.00048 0.00054 0.01739 D27 -3.12602 -0.00009 -0.00146 -0.00059 -0.00205 -3.12807 D28 -3.13544 0.00009 0.00131 0.00037 0.00168 -3.13375 D29 0.00488 -0.00005 -0.00022 -0.00069 -0.00091 0.00397 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.007767 0.001800 NO RMS Displacement 0.003116 0.001200 NO Predicted change in Energy=-1.063192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304165 1.509805 -0.437028 2 1 0 0.588738 1.109053 -1.393837 3 6 0 -0.189736 2.727951 -0.364504 4 1 0 -0.479426 3.167601 0.572483 5 1 0 -0.322239 3.338524 -1.237358 6 6 0 0.499416 0.596037 0.749093 7 1 0 1.508063 0.195668 0.744304 8 1 0 0.368335 1.161174 1.665516 9 6 0 -0.499416 -0.596037 0.749093 10 1 0 -0.368335 -1.161174 1.665516 11 1 0 -1.508063 -0.195668 0.744304 12 6 0 -0.304165 -1.509805 -0.437028 13 1 0 -0.588738 -1.109053 -1.393837 14 6 0 0.189736 -2.727951 -0.364504 15 1 0 0.479426 -3.167601 0.572483 16 1 0 0.322239 -3.338524 -1.237358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075671 0.000000 3 C 1.316464 2.070357 0.000000 4 H 2.093183 3.040561 1.074783 0.000000 5 H 2.092158 2.413485 1.073420 1.824677 0.000000 6 C 1.509959 2.205292 2.502016 2.757220 3.484586 7 H 2.138194 2.500216 3.244139 3.579389 4.141804 8 H 2.132218 3.067725 2.624351 2.437042 3.693836 9 C 2.546998 2.946789 3.519218 3.767833 4.411140 10 H 3.465123 3.928048 4.390692 4.466022 5.355006 11 H 2.754697 3.266577 3.393374 3.521249 4.221810 12 C 3.080278 2.927658 4.239921 4.788315 4.913975 13 H 2.927658 2.511264 3.992659 4.708305 4.458301 14 C 4.239921 3.992659 5.469083 6.006934 6.150294 15 H 4.788315 4.708305 6.006934 6.407354 6.800578 16 H 4.913975 4.458301 6.150294 6.800578 6.708079 6 7 8 9 10 6 C 0.000000 7 H 1.085213 0.000000 8 H 1.084617 1.754940 0.000000 9 C 1.555220 2.157960 2.163473 0.000000 10 H 2.163473 2.492091 2.436387 1.084617 0.000000 11 H 2.157960 3.041408 2.492091 1.085213 1.754940 12 C 2.546998 2.754697 3.465123 1.509959 2.132218 13 H 2.946789 3.266577 3.928048 2.205292 3.067725 14 C 3.519218 3.393374 4.390692 2.502016 2.624351 15 H 3.767833 3.521249 4.466022 2.757220 2.437042 16 H 4.411140 4.221810 5.355006 3.484586 3.693836 11 12 13 14 15 11 H 0.000000 12 C 2.138194 0.000000 13 H 2.500216 1.075671 0.000000 14 C 3.244139 1.316464 2.070357 0.000000 15 H 3.579389 2.093183 3.040561 1.074783 0.000000 16 H 4.141804 2.092158 2.413485 1.073420 1.824677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263301 1.517465 -0.438613 2 1 0 0.558588 1.124540 -1.395423 3 6 0 -0.263301 2.721836 -0.366090 4 1 0 -0.564753 3.153506 0.570897 5 1 0 -0.412237 3.328610 -1.238944 6 6 0 0.483146 0.609301 0.747507 7 1 0 1.502232 0.236303 0.742719 8 1 0 0.336858 1.170693 1.663931 9 6 0 -0.483146 -0.609301 0.747507 10 1 0 -0.336858 -1.170693 1.663931 11 1 0 -1.502232 -0.236303 0.742719 12 6 0 -0.263301 -1.517465 -0.438613 13 1 0 -0.558588 -1.124540 -1.395423 14 6 0 0.263301 -2.721836 -0.366090 15 1 0 0.564753 -3.153506 0.570897 16 1 0 0.412237 -3.328610 -1.238944 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9353688 1.6564403 1.5528794 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4673339567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 4 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000128 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691530294 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000011711 0.000042451 0.000062290 2 1 -0.000001000 -0.000007461 -0.000002864 3 6 0.000030325 -0.000078789 -0.000017682 4 1 0.000007904 0.000007476 -0.000009256 5 1 -0.000017639 0.000014720 0.000002195 6 6 -0.000041980 0.000049458 -0.000037505 7 1 0.000000443 0.000013249 -0.000005436 8 1 0.000015300 -0.000004180 0.000008259 9 6 0.000041980 -0.000049458 -0.000037505 10 1 -0.000015300 0.000004180 0.000008259 11 1 -0.000000443 -0.000013249 -0.000005436 12 6 -0.000011711 -0.000042451 0.000062290 13 1 0.000001000 0.000007461 -0.000002864 14 6 -0.000030325 0.000078789 -0.000017682 15 1 -0.000007904 -0.000007476 -0.000009256 16 1 0.000017639 -0.000014720 0.000002195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078789 RMS 0.000029012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061454 RMS 0.000016827 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -9.08D-07 DEPred=-1.06D-06 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 9.00D-03 DXNew= 1.4459D+00 2.7007D-02 Trust test= 8.54D-01 RLast= 9.00D-03 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00307 0.01253 0.01746 Eigenvalues --- 0.02681 0.02681 0.02692 0.04001 0.04111 Eigenvalues --- 0.04812 0.05283 0.05359 0.09110 0.09412 Eigenvalues --- 0.12724 0.13206 0.14749 0.15778 0.16000 Eigenvalues --- 0.16000 0.16000 0.16096 0.20030 0.21990 Eigenvalues --- 0.22000 0.23129 0.28046 0.28519 0.30410 Eigenvalues --- 0.36773 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37323 0.37661 Eigenvalues --- 0.53930 0.68327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.26641054D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79552 0.14605 0.04481 0.00997 0.00366 Iteration 1 RMS(Cart)= 0.00070061 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 6.12D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00001 0.00004 -0.00002 0.00002 2.03274 R2 2.48776 -0.00006 -0.00008 -0.00003 -0.00011 2.48765 R3 2.85341 -0.00004 -0.00012 -0.00005 -0.00017 2.85324 R4 2.03105 -0.00001 0.00001 -0.00002 -0.00001 2.03104 R5 2.02847 0.00001 0.00001 0.00002 0.00003 2.02849 R6 2.05076 0.00000 0.00005 -0.00004 0.00002 2.05077 R7 2.04963 0.00000 0.00002 0.00001 0.00003 2.04965 R8 2.93894 0.00003 -0.00017 0.00028 0.00011 2.93905 R9 2.04963 0.00000 0.00002 0.00001 0.00003 2.04965 R10 2.05076 0.00000 0.00005 -0.00004 0.00002 2.05077 R11 2.85341 -0.00004 -0.00012 -0.00005 -0.00017 2.85324 R12 2.03272 0.00001 0.00004 -0.00002 0.00002 2.03274 R13 2.48776 -0.00006 -0.00008 -0.00003 -0.00011 2.48765 R14 2.03105 -0.00001 0.00001 -0.00002 -0.00001 2.03104 R15 2.02847 0.00001 0.00001 0.00002 0.00003 2.02849 A1 2.08632 -0.00001 -0.00009 0.00007 -0.00002 2.08630 A2 2.02535 -0.00002 -0.00008 -0.00004 -0.00013 2.02522 A3 2.17148 0.00002 0.00017 -0.00003 0.00015 2.17163 A4 2.12664 0.00000 0.00006 -0.00003 0.00003 2.12666 A5 2.12686 0.00002 0.00005 0.00008 0.00013 2.12699 A6 2.02968 -0.00002 -0.00011 -0.00005 -0.00016 2.02953 A7 1.91769 -0.00002 -0.00012 -0.00010 -0.00021 1.91748 A8 1.91004 0.00001 0.00012 0.00002 0.00014 1.91018 A9 1.96147 0.00000 0.00006 0.00005 0.00011 1.96157 A10 1.88419 -0.00001 -0.00017 0.00005 -0.00012 1.88407 A11 1.89035 0.00001 0.00002 -0.00004 -0.00002 1.89033 A12 1.89839 0.00000 0.00008 0.00002 0.00010 1.89849 A13 1.89839 0.00000 0.00008 0.00002 0.00010 1.89849 A14 1.89035 0.00001 0.00002 -0.00004 -0.00002 1.89033 A15 1.96147 0.00000 0.00006 0.00005 0.00011 1.96157 A16 1.88419 -0.00001 -0.00017 0.00005 -0.00012 1.88407 A17 1.91004 0.00001 0.00012 0.00002 0.00014 1.91018 A18 1.91769 -0.00002 -0.00012 -0.00010 -0.00021 1.91748 A19 2.02535 -0.00002 -0.00008 -0.00004 -0.00013 2.02522 A20 2.17148 0.00002 0.00017 -0.00003 0.00015 2.17163 A21 2.08632 -0.00001 -0.00009 0.00007 -0.00002 2.08630 A22 2.12664 0.00000 0.00006 -0.00003 0.00003 2.12666 A23 2.12686 0.00002 0.00005 0.00008 0.00013 2.12699 A24 2.02968 -0.00002 -0.00011 -0.00005 -0.00016 2.02953 D1 -3.13375 0.00000 -0.00012 0.00035 0.00023 -3.13353 D2 0.00397 0.00001 0.00011 -0.00014 -0.00002 0.00395 D3 0.01739 0.00001 -0.00013 0.00066 0.00053 0.01792 D4 -3.12807 0.00001 0.00010 0.00018 0.00028 -3.12779 D5 0.88279 0.00001 0.00052 0.00065 0.00118 0.88396 D6 2.94877 0.00000 0.00032 0.00066 0.00099 2.94976 D7 -1.22337 0.00001 0.00054 0.00073 0.00128 -1.22209 D8 -2.26806 0.00000 0.00054 0.00035 0.00089 -2.26717 D9 -0.20207 -0.00001 0.00034 0.00036 0.00070 -0.20137 D10 1.90897 0.00000 0.00056 0.00043 0.00099 1.90996 D11 -3.05410 -0.00001 0.00012 -0.00045 -0.00033 -3.05443 D12 -1.01047 -0.00001 -0.00002 -0.00041 -0.00043 -1.01089 D13 1.11137 -0.00002 -0.00012 -0.00052 -0.00064 1.11072 D14 1.10725 0.00001 0.00022 -0.00034 -0.00011 1.10714 D15 -3.13230 0.00001 0.00008 -0.00029 -0.00021 -3.13251 D16 -1.01047 -0.00001 -0.00002 -0.00041 -0.00043 -1.01089 D17 -0.93638 0.00001 0.00037 -0.00038 -0.00001 -0.93640 D18 1.10725 0.00001 0.00022 -0.00034 -0.00011 1.10714 D19 -3.05410 -0.00001 0.00012 -0.00045 -0.00033 -3.05443 D20 -1.22337 0.00001 0.00054 0.00073 0.00128 -1.22209 D21 1.90897 0.00000 0.00056 0.00043 0.00099 1.90996 D22 2.94877 0.00000 0.00032 0.00066 0.00099 2.94976 D23 -0.20207 -0.00001 0.00034 0.00036 0.00070 -0.20137 D24 0.88279 0.00001 0.00052 0.00065 0.00118 0.88396 D25 -2.26806 0.00000 0.00054 0.00035 0.00089 -2.26717 D26 0.01739 0.00001 -0.00013 0.00066 0.00053 0.01792 D27 -3.12807 0.00001 0.00010 0.00018 0.00028 -3.12779 D28 -3.13375 0.00000 -0.00012 0.00035 0.00023 -3.13353 D29 0.00397 0.00001 0.00011 -0.00014 -0.00002 0.00395 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-7.684827D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303846 1.509772 -0.436914 2 1 0 0.587787 1.108451 -1.393685 3 6 0 -0.189592 2.728066 -0.364766 4 1 0 -0.478467 3.168394 0.572150 5 1 0 -0.322377 3.338351 -1.237795 6 6 0 0.499134 0.596310 0.749319 7 1 0 1.507983 0.196425 0.744640 8 1 0 0.367839 1.161458 1.665720 9 6 0 -0.499134 -0.596310 0.749319 10 1 0 -0.367839 -1.161458 1.665720 11 1 0 -1.507983 -0.196425 0.744640 12 6 0 -0.303846 -1.509772 -0.436914 13 1 0 -0.587787 -1.108451 -1.393685 14 6 0 0.189592 -2.728066 -0.364766 15 1 0 0.478467 -3.168394 0.572150 16 1 0 0.322377 -3.338351 -1.237795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075682 0.000000 3 C 1.316407 2.070301 0.000000 4 H 2.093143 3.040521 1.074778 0.000000 5 H 2.092192 2.413536 1.073433 1.824595 0.000000 6 C 1.509867 2.205133 2.501982 2.757301 3.484579 7 H 2.137966 2.500197 3.243725 3.578874 4.141494 8 H 2.132249 3.067758 2.624474 2.437195 3.694003 9 C 2.547059 2.946196 3.519727 3.768927 4.411510 10 H 3.465213 3.927552 4.391247 4.467186 5.355441 11 H 2.754978 3.266096 3.394346 3.523018 4.222600 12 C 3.080088 2.926690 4.239992 4.788939 4.913864 13 H 2.926690 2.509308 3.992004 4.708275 4.457442 14 C 4.239992 3.992004 5.469293 6.007691 6.150261 15 H 4.788939 4.708275 6.007691 6.408635 6.801101 16 H 4.913864 4.457442 6.150261 6.801101 6.707761 6 7 8 9 10 6 C 0.000000 7 H 1.085221 0.000000 8 H 1.084630 1.754880 0.000000 9 C 1.555276 2.158001 2.163605 0.000000 10 H 2.163605 2.492176 2.436630 1.084630 0.000000 11 H 2.158001 3.041443 2.492176 1.085221 1.754880 12 C 2.547059 2.754978 3.465213 1.509867 2.132249 13 H 2.946196 3.266096 3.927552 2.205133 3.067758 14 C 3.519727 3.394346 4.391247 2.501982 2.624474 15 H 3.768927 3.523018 4.467186 2.757301 2.437195 16 H 4.411510 4.222600 5.355441 3.484579 3.694003 11 12 13 14 15 11 H 0.000000 12 C 2.137966 0.000000 13 H 2.500197 1.075682 0.000000 14 C 3.243725 1.316407 2.070301 0.000000 15 H 3.578874 2.093143 3.040521 1.074778 0.000000 16 H 4.141494 2.092192 2.413536 1.073433 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263047 1.517413 -0.438517 2 1 0 0.557700 1.123889 -1.395287 3 6 0 -0.263047 2.721966 -0.366369 4 1 0 -0.563684 3.154348 0.570547 5 1 0 -0.412231 3.328450 -1.239398 6 6 0 0.482882 0.609545 0.747716 7 1 0 1.502141 0.236995 0.743038 8 1 0 0.336404 1.170950 1.664117 9 6 0 -0.482882 -0.609545 0.747716 10 1 0 -0.336404 -1.170950 1.664117 11 1 0 -1.502141 -0.236995 0.743038 12 6 0 -0.263047 -1.517413 -0.438517 13 1 0 -0.557700 -1.123889 -1.395287 14 6 0 0.263047 -2.721966 -0.366369 15 1 0 0.563684 -3.154348 0.570547 16 1 0 0.412231 -3.328450 -1.239398 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9362638 1.6563877 1.5526847 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4678045296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 4 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691530348 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000020698 -0.000017802 0.000000396 2 1 0.000000672 0.000003532 0.000000542 3 6 0.000019206 0.000018323 -0.000001523 4 1 -0.000011213 -0.000004983 -0.000001127 5 1 -0.000001645 -0.000000708 0.000000835 6 6 0.000014133 0.000005795 0.000001081 7 1 -0.000000159 -0.000004598 0.000003572 8 1 -0.000000836 -0.000009378 -0.000003776 9 6 -0.000014133 -0.000005795 0.000001081 10 1 0.000000836 0.000009378 -0.000003776 11 1 0.000000159 0.000004598 0.000003572 12 6 0.000020698 0.000017802 0.000000396 13 1 -0.000000672 -0.000003532 0.000000542 14 6 -0.000019206 -0.000018323 -0.000001523 15 1 0.000011213 0.000004983 -0.000001127 16 1 0.000001645 0.000000708 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020698 RMS 0.000009112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012727 RMS 0.000004363 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 2 3 4 5 6 7 8 DE= -5.35D-08 DEPred=-7.68D-08 R= 6.96D-01 Trust test= 6.96D-01 RLast= 3.85D-03 DXMaxT set to 8.60D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00331 0.01253 0.01940 Eigenvalues --- 0.02681 0.02681 0.02928 0.04000 0.04681 Eigenvalues --- 0.04745 0.05259 0.05358 0.09111 0.09656 Eigenvalues --- 0.12725 0.13065 0.14630 0.15771 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.19856 0.21990 Eigenvalues --- 0.22000 0.23018 0.27786 0.28519 0.30698 Eigenvalues --- 0.36715 0.37183 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37385 0.37686 Eigenvalues --- 0.53930 0.68600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.38288442D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.64386 0.28562 0.05271 0.01382 0.00399 Iteration 1 RMS(Cart)= 0.00017581 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.58D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00000 0.00001 -0.00001 0.00000 2.03274 R2 2.48765 0.00001 0.00001 0.00000 0.00002 2.48766 R3 2.85324 0.00000 0.00002 -0.00002 0.00000 2.85324 R4 2.03104 0.00000 0.00001 -0.00001 0.00000 2.03103 R5 2.02849 0.00000 -0.00001 0.00000 0.00000 2.02849 R6 2.05077 0.00000 0.00001 -0.00001 0.00000 2.05077 R7 2.04965 -0.00001 0.00000 -0.00001 -0.00002 2.04963 R8 2.93905 -0.00001 -0.00009 0.00007 -0.00002 2.93903 R9 2.04965 -0.00001 0.00000 -0.00001 -0.00002 2.04963 R10 2.05077 0.00000 0.00001 -0.00001 0.00000 2.05077 R11 2.85324 0.00000 0.00002 -0.00002 0.00000 2.85324 R12 2.03274 0.00000 0.00001 -0.00001 0.00000 2.03274 R13 2.48765 0.00001 0.00001 0.00000 0.00002 2.48766 R14 2.03104 0.00000 0.00001 -0.00001 0.00000 2.03103 R15 2.02849 0.00000 -0.00001 0.00000 0.00000 2.02849 A1 2.08630 0.00000 -0.00002 0.00000 -0.00002 2.08628 A2 2.02522 0.00000 0.00001 0.00000 0.00001 2.02523 A3 2.17163 0.00000 0.00001 0.00000 0.00001 2.17164 A4 2.12666 0.00000 0.00001 -0.00002 -0.00001 2.12666 A5 2.12699 0.00000 -0.00003 0.00003 0.00001 2.12699 A6 2.02953 0.00000 0.00002 -0.00001 0.00000 2.02953 A7 1.91748 0.00001 0.00004 0.00000 0.00004 1.91752 A8 1.91018 0.00000 0.00000 0.00003 0.00002 1.91020 A9 1.96157 0.00000 -0.00003 0.00001 -0.00002 1.96155 A10 1.88407 0.00000 -0.00001 0.00001 -0.00001 1.88406 A11 1.89033 0.00000 0.00001 -0.00001 0.00000 1.89033 A12 1.89849 0.00000 0.00000 -0.00003 -0.00003 1.89846 A13 1.89849 0.00000 0.00000 -0.00003 -0.00003 1.89846 A14 1.89033 0.00000 0.00001 -0.00001 0.00000 1.89033 A15 1.96157 0.00000 -0.00003 0.00001 -0.00002 1.96155 A16 1.88407 0.00000 -0.00001 0.00001 -0.00001 1.88406 A17 1.91018 0.00000 0.00000 0.00003 0.00002 1.91020 A18 1.91748 0.00001 0.00004 0.00000 0.00004 1.91752 A19 2.02522 0.00000 0.00001 0.00000 0.00001 2.02523 A20 2.17163 0.00000 0.00001 0.00000 0.00001 2.17164 A21 2.08630 0.00000 -0.00002 0.00000 -0.00002 2.08628 A22 2.12666 0.00000 0.00001 -0.00002 -0.00001 2.12666 A23 2.12699 0.00000 -0.00003 0.00003 0.00001 2.12699 A24 2.02953 0.00000 0.00002 -0.00001 0.00000 2.02953 D1 -3.13353 -0.00001 -0.00014 0.00000 -0.00014 -3.13367 D2 0.00395 0.00000 0.00004 0.00010 0.00014 0.00409 D3 0.01792 -0.00001 -0.00021 -0.00011 -0.00032 0.01760 D4 -3.12779 0.00000 -0.00002 -0.00001 -0.00004 -3.12783 D5 0.88396 0.00000 -0.00033 0.00006 -0.00027 0.88369 D6 2.94976 0.00000 -0.00033 0.00008 -0.00025 2.94951 D7 -1.22209 0.00000 -0.00036 0.00007 -0.00029 -1.22238 D8 -2.26717 0.00000 -0.00027 0.00017 -0.00010 -2.26728 D9 -0.20137 0.00000 -0.00027 0.00019 -0.00008 -0.20145 D10 1.90996 0.00000 -0.00029 0.00018 -0.00011 1.90984 D11 -3.05443 0.00000 0.00016 0.00007 0.00023 -3.05420 D12 -1.01089 0.00000 0.00015 0.00005 0.00020 -1.01069 D13 1.11072 0.00000 0.00019 0.00005 0.00024 1.11096 D14 1.10714 0.00000 0.00012 0.00007 0.00020 1.10733 D15 -3.13251 0.00000 0.00011 0.00006 0.00017 -3.13234 D16 -1.01089 0.00000 0.00015 0.00005 0.00020 -1.01069 D17 -0.93640 0.00000 0.00014 0.00009 0.00022 -0.93617 D18 1.10714 0.00000 0.00012 0.00007 0.00020 1.10733 D19 -3.05443 0.00000 0.00016 0.00007 0.00023 -3.05420 D20 -1.22209 0.00000 -0.00036 0.00007 -0.00029 -1.22238 D21 1.90996 0.00000 -0.00029 0.00018 -0.00011 1.90984 D22 2.94976 0.00000 -0.00033 0.00008 -0.00025 2.94951 D23 -0.20137 0.00000 -0.00027 0.00019 -0.00008 -0.20145 D24 0.88396 0.00000 -0.00033 0.00006 -0.00027 0.88369 D25 -2.26717 0.00000 -0.00027 0.00017 -0.00010 -2.26728 D26 0.01792 -0.00001 -0.00021 -0.00011 -0.00032 0.01760 D27 -3.12779 0.00000 -0.00002 -0.00001 -0.00004 -3.12783 D28 -3.13353 -0.00001 -0.00014 0.00000 -0.00014 -3.13367 D29 0.00395 0.00000 0.00004 0.00010 0.00014 0.00409 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.063252D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3164 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0748 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.536 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.0367 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.425 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8489 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8674 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2833 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.8636 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.4453 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.3897 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9491 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3082 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7752 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7752 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3082 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3897 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9491 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4453 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8636 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0367 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.425 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.536 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8489 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2833 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.5379 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.2261 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 1.0267 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.2092 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 50.6473 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 169.0089 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -70.0208 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -129.8995 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -11.5379 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 109.4325 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -175.0059 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -57.9199 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 63.6398 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4343 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4797 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.9199 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.6516 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4343 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.0059 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.0208 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4325 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 169.0089 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5379 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6473 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.8995 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0267 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2092 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5379 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303846 1.509772 -0.436914 2 1 0 0.587787 1.108451 -1.393685 3 6 0 -0.189592 2.728066 -0.364766 4 1 0 -0.478467 3.168394 0.572150 5 1 0 -0.322377 3.338351 -1.237795 6 6 0 0.499134 0.596310 0.749319 7 1 0 1.507983 0.196425 0.744640 8 1 0 0.367839 1.161458 1.665720 9 6 0 -0.499134 -0.596310 0.749319 10 1 0 -0.367839 -1.161458 1.665720 11 1 0 -1.507983 -0.196425 0.744640 12 6 0 -0.303846 -1.509772 -0.436914 13 1 0 -0.587787 -1.108451 -1.393685 14 6 0 0.189592 -2.728066 -0.364766 15 1 0 0.478467 -3.168394 0.572150 16 1 0 0.322377 -3.338351 -1.237795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075682 0.000000 3 C 1.316407 2.070301 0.000000 4 H 2.093143 3.040521 1.074778 0.000000 5 H 2.092192 2.413536 1.073433 1.824595 0.000000 6 C 1.509867 2.205133 2.501982 2.757301 3.484579 7 H 2.137966 2.500197 3.243725 3.578874 4.141494 8 H 2.132249 3.067758 2.624474 2.437195 3.694003 9 C 2.547059 2.946196 3.519727 3.768927 4.411510 10 H 3.465213 3.927552 4.391247 4.467186 5.355441 11 H 2.754978 3.266096 3.394346 3.523018 4.222600 12 C 3.080088 2.926690 4.239992 4.788939 4.913864 13 H 2.926690 2.509308 3.992004 4.708275 4.457442 14 C 4.239992 3.992004 5.469293 6.007691 6.150261 15 H 4.788939 4.708275 6.007691 6.408635 6.801101 16 H 4.913864 4.457442 6.150261 6.801101 6.707761 6 7 8 9 10 6 C 0.000000 7 H 1.085221 0.000000 8 H 1.084630 1.754880 0.000000 9 C 1.555276 2.158001 2.163605 0.000000 10 H 2.163605 2.492176 2.436630 1.084630 0.000000 11 H 2.158001 3.041443 2.492176 1.085221 1.754880 12 C 2.547059 2.754978 3.465213 1.509867 2.132249 13 H 2.946196 3.266096 3.927552 2.205133 3.067758 14 C 3.519727 3.394346 4.391247 2.501982 2.624474 15 H 3.768927 3.523018 4.467186 2.757301 2.437195 16 H 4.411510 4.222600 5.355441 3.484579 3.694003 11 12 13 14 15 11 H 0.000000 12 C 2.137966 0.000000 13 H 2.500197 1.075682 0.000000 14 C 3.243725 1.316407 2.070301 0.000000 15 H 3.578874 2.093143 3.040521 1.074778 0.000000 16 H 4.141494 2.092192 2.413536 1.073433 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263047 1.517413 -0.438517 2 1 0 0.557700 1.123889 -1.395287 3 6 0 -0.263047 2.721966 -0.366369 4 1 0 -0.563684 3.154348 0.570547 5 1 0 -0.412231 3.328450 -1.239398 6 6 0 0.482882 0.609545 0.747716 7 1 0 1.502141 0.236995 0.743038 8 1 0 0.336404 1.170950 1.664117 9 6 0 -0.482882 -0.609545 0.747716 10 1 0 -0.336404 -1.170950 1.664117 11 1 0 -1.502141 -0.236995 0.743038 12 6 0 -0.263047 -1.517413 -0.438517 13 1 0 -0.557700 -1.123889 -1.395287 14 6 0 0.263047 -2.721966 -0.366369 15 1 0 0.563684 -3.154348 0.570547 16 1 0 0.412231 -3.328450 -1.239398 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9362638 1.6563877 1.5526847 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53462 -0.50903 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33532 0.34623 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39775 0.45087 0.49782 0.52816 Alpha virt. eigenvalues -- 0.58399 0.61658 0.85084 0.89122 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02238 1.03408 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11379 1.11962 1.13218 Alpha virt. eigenvalues -- 1.19801 1.20945 1.28284 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39429 1.41413 1.43198 Alpha virt. eigenvalues -- 1.43666 1.45674 1.63142 1.64855 1.67820 Alpha virt. eigenvalues -- 1.72744 1.76909 1.99124 2.09019 2.35746 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292917 0.398315 0.541313 -0.054865 -0.051310 0.269574 2 H 0.398315 0.454057 -0.041779 0.002279 -0.001997 -0.038320 3 C 0.541313 -0.041779 5.196559 0.399741 0.396484 -0.081034 4 H -0.054865 0.002279 0.399741 0.469884 -0.021692 -0.001878 5 H -0.051310 -0.001997 0.396484 -0.021692 0.466164 0.002588 6 C 0.269574 -0.038320 -0.081034 -0.001878 0.002588 5.452896 7 H -0.046036 -0.000702 0.001476 0.000056 -0.000060 0.382226 8 H -0.050740 0.002159 0.001129 0.002310 0.000060 0.391615 9 C -0.089703 -0.000601 0.000616 0.000052 -0.000067 0.249701 10 H 0.003775 -0.000032 -0.000035 -0.000002 0.000001 -0.039385 11 H -0.000134 0.000242 0.001358 0.000085 -0.000012 -0.048028 12 C 0.000230 0.001727 0.000114 0.000000 0.000002 -0.089703 13 H 0.001727 0.000276 0.000110 0.000000 -0.000002 -0.000601 14 C 0.000114 0.000110 0.000000 0.000000 0.000000 0.000616 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000002 -0.000002 0.000000 0.000000 0.000000 -0.000067 7 8 9 10 11 12 1 C -0.046036 -0.050740 -0.089703 0.003775 -0.000134 0.000230 2 H -0.000702 0.002159 -0.000601 -0.000032 0.000242 0.001727 3 C 0.001476 0.001129 0.000616 -0.000035 0.001358 0.000114 4 H 0.000056 0.002310 0.000052 -0.000002 0.000085 0.000000 5 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 6 C 0.382226 0.391615 0.249701 -0.039385 -0.048028 -0.089703 7 H 0.503043 -0.022053 -0.048028 -0.000592 0.003401 -0.000134 8 H -0.022053 0.496406 -0.039385 -0.002237 -0.000592 0.003775 9 C -0.048028 -0.039385 5.452896 0.391615 0.382226 0.269574 10 H -0.000592 -0.002237 0.391615 0.496406 -0.022053 -0.050740 11 H 0.003401 -0.000592 0.382226 -0.022053 0.503043 -0.046036 12 C -0.000134 0.003775 0.269574 -0.050740 -0.046036 5.292917 13 H 0.000242 -0.000032 -0.038320 0.002159 -0.000702 0.398315 14 C 0.001358 -0.000035 -0.081034 0.001129 0.001476 0.541313 15 H 0.000085 -0.000002 -0.001878 0.002310 0.000056 -0.054865 16 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051310 13 14 15 16 1 C 0.001727 0.000114 0.000000 0.000002 2 H 0.000276 0.000110 0.000000 -0.000002 3 C 0.000110 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.000601 0.000616 0.000052 -0.000067 7 H 0.000242 0.001358 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038320 -0.081034 -0.001878 0.002588 10 H 0.002159 0.001129 0.002310 0.000060 11 H -0.000702 0.001476 0.000056 -0.000060 12 C 0.398315 0.541313 -0.054865 -0.051310 13 H 0.454057 -0.041779 0.002279 -0.001997 14 C -0.041779 5.196559 0.399741 0.396484 15 H 0.002279 0.399741 0.469884 -0.021692 16 H -0.001997 0.396484 -0.021692 0.466164 Mulliken charges: 1 1 C -0.215180 2 H 0.224266 3 C -0.416054 4 H 0.204030 5 H 0.209841 6 C -0.450253 7 H 0.225730 8 H 0.217621 9 C -0.450253 10 H 0.217621 11 H 0.225730 12 C -0.215180 13 H 0.224266 14 C -0.416054 15 H 0.204030 16 H 0.209841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009086 3 C -0.002184 6 C -0.006902 9 C -0.006902 12 C 0.009086 14 C -0.002184 Electronic spatial extent (au): = 815.8533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4185 YY= -38.9445 ZZ= -36.5657 XY= -2.2400 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4422 YY= 0.0317 ZZ= 2.4105 XY= -2.2400 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6811 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3301 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5211 XYZ= -0.7026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6568 YYYY= -857.3960 ZZZZ= -147.3179 XXXY= 8.5653 XXXZ= 0.0000 YYYX= -27.5252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7481 XXZZ= -42.6759 YYZZ= -156.4004 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8125 N-N= 2.164678045296D+02 E-N=-9.711226229299D+02 KE= 2.312815268873D+02 Symmetry A KE= 1.167040056008D+02 Symmetry B KE= 1.145775212865D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AM2912|28-Jan-2015 |0||# opt rhf/3-21g geom=connectivity||Gauche 4 Opt||0,1|C,0.303846243 6,1.5097723697,-0.4369138436|H,0.5877868812,1.1084508379,-1.3936845692 |C,-0.1895921694,2.7280662931,-0.3647659718|H,-0.4784672648,3.16839377 64,0.5721495207|H,-0.3223772632,3.3383511071,-1.2377949569|C,0.4991344 827,0.5963099146,0.7493185502|H,1.5079827115,0.1964247967,0.7446403852 |H,0.3678393699,1.1614584045,1.6657198654|C,-0.4991344827,-0.596309914 6,0.7493185501|H,-0.3678393699,-1.1614584046,1.6657198653|H,-1.5079827 115,-0.1964247967,0.7446403852|C,-0.3038462436,-1.5097723696,-0.436913 8437|H,-0.5877868812,-1.1084508378,-1.3936845693|C,0.1895921694,-2.728 0662931,-0.364765972|H,0.4784672648,-3.1683937764,0.5721495205|H,0.322 3772632,-3.338351107,-1.2377949572||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6915303|RMSD=3.566e-009|RMSF=9.112e-006|Dipole=0.,0.,0.050403 6|Quadrupole=-1.9041401,0.1119754,1.7921647,-1.6134001,0.,0.|PG=C02 [X (C6H10)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 28 12:35:49 2015.