Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4544. 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 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\trailconformer_two_anti1co nformer.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) 1.31314 2.37024 1.38798 H(Iso=1) 0.60143 2.38539 2.18681 H(Iso=1) 2.20149 2.96327 1.45158 C(Iso=12) 1.08942 1.59994 0.29566 H(Iso=1) 1.80114 1.58479 -0.50318 C(Iso=12) -0.18913 0.74641 0.20411 H(Iso=1) -0.71132 0.98203 -0.69961 H(Iso=1) -0.81811 0.95497 1.04422 C(Iso=12) 0.18913 -0.74641 0.20411 H(Iso=1) 0.81811 -0.95497 1.04422 H(Iso=1) 0.71132 -0.98203 -0.69961 C(Iso=12) -1.08942 -1.59994 0.29566 H(Iso=1) -1.80114 -1.58479 -0.50318 C(Iso=12) -1.31314 -2.37024 1.38798 H(Iso=1) -0.60143 -2.38539 2.18681 H(Iso=1) -2.20149 -2.96327 1.45158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 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) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 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(2,1,4,5) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 125.1 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 5.1 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.9 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -54.9 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -174.9 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 65.1 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 52.77 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -67.23 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 172.77 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 172.77 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 52.77 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -67.23 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -67.23 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 172.77 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 52.77 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 65.1 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.9 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.9 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 5.1 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -54.9 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.1 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313141 2.370238 1.387975 2 1 0 0.601430 2.385391 2.186810 3 1 0 2.201489 2.963275 1.451582 4 6 0 1.089425 1.599940 0.295657 5 1 0 1.801137 1.584785 -0.503177 6 6 0 -0.189132 0.746411 0.204111 7 1 0 -0.711319 0.982033 -0.699606 8 1 0 -0.818114 0.954972 1.044220 9 6 0 0.189132 -0.746411 0.204111 10 1 0 0.818114 -0.954972 1.044220 11 1 0 0.711319 -0.982033 -0.699606 12 6 0 -1.089425 -1.599940 0.295657 13 1 0 -1.801137 -1.584785 -0.503177 14 6 0 -1.313141 -2.370238 1.387975 15 1 0 -0.601430 -2.385391 2.186810 16 1 0 -2.201489 -2.963275 1.451582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853295 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691160 3.490808 1.540000 2.272510 7 H 3.222351 3.467581 4.127636 2.148263 2.591202 8 H 2.581355 2.316617 3.649277 2.148263 3.106699 9 C 3.518300 3.729513 4.400856 2.514810 2.921180 10 H 3.379385 3.537017 4.175204 2.676104 3.132274 11 H 3.994735 4.436554 4.734308 2.792865 2.795505 12 C 4.767368 4.724225 5.743623 3.871255 4.374467 13 H 5.377490 5.363829 6.366078 4.374467 4.798183 14 C 5.419361 5.188422 6.387725 4.767368 5.377490 15 H 5.188422 4.920084 6.083185 4.724225 5.363829 16 H 6.387725 6.083185 7.383103 5.743623 6.366078 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 3.021934 2.514982 1.070000 0.000000 11 H 2.148263 2.425171 3.021934 1.070000 1.747303 12 C 2.514810 2.792865 2.676104 1.540000 2.148263 13 H 2.921180 2.795505 3.132274 2.272510 3.106699 14 C 3.518300 3.994735 3.379385 2.509019 2.581355 15 H 3.729513 4.436554 3.537017 2.691160 2.316617 16 H 4.400856 4.734308 4.175204 3.490808 3.649277 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.591202 1.070000 0.000000 14 C 3.222351 1.355200 2.105120 0.000000 15 H 3.467581 2.105120 3.052261 1.070000 0.000000 16 H 4.127636 2.105120 2.425200 1.070000 1.853295 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 0.376891 2.683342 0.744223 2 1 0 -0.293013 2.442529 1.543059 3 1 0 0.993835 3.555256 0.807830 4 6 0 0.443969 1.884023 -0.348094 5 1 0 1.113876 2.124834 -1.146928 6 6 0 -0.443969 0.629119 -0.439641 7 1 0 -1.015907 0.662039 -1.343357 8 1 0 -1.105921 0.598517 0.400469 9 6 0 0.443969 -0.629119 -0.439641 10 1 0 1.105921 -0.598517 0.400469 11 1 0 1.015907 -0.662039 -1.343357 12 6 0 -0.443969 -1.884023 -0.348094 13 1 0 -1.113876 -2.124834 -1.146928 14 6 0 -0.376891 -2.683342 0.744223 15 1 0 0.293013 -2.442529 1.543059 16 1 0 -0.993835 -3.555256 0.807830 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3596116 1.4961547 1.4190920 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 212.8593891224 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= 6.84D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (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) = -231.684176873 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17782 -11.17761 -11.16558 -11.16537 -11.16045 Alpha occ. eigenvalues -- -11.16045 -1.09392 -1.04150 -0.96959 -0.85880 Alpha occ. eigenvalues -- -0.76465 -0.75679 -0.66059 -0.63284 -0.59557 Alpha occ. eigenvalues -- -0.58836 -0.54967 -0.51470 -0.51150 -0.49201 Alpha occ. eigenvalues -- -0.45983 -0.36458 -0.34278 Alpha virt. eigenvalues -- 0.17670 0.18918 0.28254 0.29972 0.30327 Alpha virt. eigenvalues -- 0.30869 0.33352 0.36051 0.36575 0.37025 Alpha virt. eigenvalues -- 0.38977 0.39046 0.43804 0.49755 0.51460 Alpha virt. eigenvalues -- 0.58049 0.58362 0.86919 0.90405 0.95023 Alpha virt. eigenvalues -- 0.96123 0.97452 0.99486 0.99779 1.02513 Alpha virt. eigenvalues -- 1.08528 1.09748 1.10163 1.10302 1.12383 Alpha virt. eigenvalues -- 1.17075 1.19744 1.29501 1.31712 1.35388 Alpha virt. eigenvalues -- 1.37327 1.39282 1.39285 1.40024 1.40923 Alpha virt. eigenvalues -- 1.42629 1.47165 1.62314 1.65631 1.73636 Alpha virt. eigenvalues -- 1.75506 1.80324 1.99734 2.12321 2.23043 Alpha virt. eigenvalues -- 2.51299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212645 0.399633 0.393580 0.535699 -0.038666 -0.084675 2 H 0.399633 0.461678 -0.018868 -0.053589 0.001986 -0.001924 3 H 0.393580 -0.018868 0.465535 -0.051539 -0.001256 0.002700 4 C 0.535699 -0.053589 -0.051539 5.285889 0.396908 0.281100 5 H -0.038666 0.001986 -0.001256 0.396908 0.447205 -0.031708 6 C -0.084675 -0.001924 0.002700 0.281100 -0.031708 5.466518 7 H 0.001233 0.000082 -0.000061 -0.045477 -0.000209 0.383835 8 H 0.000926 0.002060 0.000094 -0.044558 0.001643 0.391220 9 C 0.000857 0.000110 -0.000078 -0.088177 0.000193 0.224536 10 H 0.001255 0.000080 -0.000014 0.000029 0.000265 -0.045008 11 H 0.000107 0.000000 0.000001 0.000577 0.000886 -0.048920 12 C -0.000058 -0.000007 0.000001 0.004996 -0.000044 -0.088177 13 H 0.000000 0.000000 0.000000 -0.000044 0.000001 0.000193 14 C 0.000000 -0.000001 0.000000 -0.000058 0.000000 0.000857 15 H -0.000001 0.000000 0.000000 -0.000007 0.000000 0.000110 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 7 8 9 10 11 12 1 C 0.001233 0.000926 0.000857 0.001255 0.000107 -0.000058 2 H 0.000082 0.002060 0.000110 0.000080 0.000000 -0.000007 3 H -0.000061 0.000094 -0.000078 -0.000014 0.000001 0.000001 4 C -0.045477 -0.044558 -0.088177 0.000029 0.000577 0.004996 5 H -0.000209 0.001643 0.000193 0.000265 0.000886 -0.000044 6 C 0.383835 0.391220 0.224536 -0.045008 -0.048920 -0.088177 7 H 0.506351 -0.021490 -0.048920 0.003208 -0.001626 0.000577 8 H -0.021490 0.478698 -0.045008 -0.000313 0.003208 0.000029 9 C -0.048920 -0.045008 5.466518 0.391220 0.383835 0.281100 10 H 0.003208 -0.000313 0.391220 0.478698 -0.021490 -0.044558 11 H -0.001626 0.003208 0.383835 -0.021490 0.506351 -0.045477 12 C 0.000577 0.000029 0.281100 -0.044558 -0.045477 5.285889 13 H 0.000886 0.000265 -0.031708 0.001643 -0.000209 0.396908 14 C 0.000107 0.001255 -0.084675 0.000926 0.001233 0.535699 15 H 0.000000 0.000080 -0.001924 0.002060 0.000082 -0.053589 16 H 0.000001 -0.000014 0.002700 0.000094 -0.000061 -0.051539 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000044 -0.000058 -0.000007 0.000001 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.000193 0.000857 0.000110 -0.000078 7 H 0.000886 0.000107 0.000000 0.000001 8 H 0.000265 0.001255 0.000080 -0.000014 9 C -0.031708 -0.084675 -0.001924 0.002700 10 H 0.001643 0.000926 0.002060 0.000094 11 H -0.000209 0.001233 0.000082 -0.000061 12 C 0.396908 0.535699 -0.053589 -0.051539 13 H 0.447205 -0.038666 0.001986 -0.001256 14 C -0.038666 5.212645 0.399633 0.393580 15 H 0.001986 0.399633 0.461678 -0.018868 16 H -0.001256 0.393580 -0.018868 0.465535 Mulliken charges: 1 1 C -0.422535 2 H 0.208759 3 H 0.209906 4 C -0.221751 5 H 0.222795 6 C -0.450579 7 H 0.221503 8 H 0.231903 9 C -0.450579 10 H 0.231903 11 H 0.221503 12 C -0.221751 13 H 0.222795 14 C -0.422535 15 H 0.208759 16 H 0.209906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003870 4 C 0.001044 6 C 0.002826 9 C 0.002826 12 C 0.001044 14 C -0.003870 Electronic spatial extent (au): = 873.5138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2999 Tot= 0.2999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6243 YY= -40.4038 ZZ= -37.1915 XY= 2.2822 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5511 YY= -1.3306 ZZ= 1.8817 XY= 2.2822 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8585 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2214 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.2158 XYZ= -4.1491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.3888 YYYY= -957.7394 ZZZZ= -142.7294 XXXY= -66.1492 XXXZ= 0.0000 YYYX= -18.7203 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -173.4265 XXZZ= -40.8426 YYZZ= -176.2715 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.2880 N-N= 2.128593891224D+02 E-N=-9.637950138763D+02 KE= 2.311177783392D+02 Symmetry A KE= 1.168691701423D+02 Symmetry B KE= 1.142486081969D+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 -0.002105646 -0.028747192 -0.045798556 2 1 0.001206486 0.003523258 0.003497508 3 1 0.000582960 0.002486247 0.005196908 4 6 -0.014826465 0.026006836 0.047950898 5 1 -0.000168120 -0.002980582 -0.004231422 6 6 0.033301663 0.005336820 -0.004226319 7 1 -0.007662520 0.002251101 -0.008383370 8 1 -0.005122151 0.002603237 0.005994355 9 6 -0.033301663 -0.005336820 -0.004226319 10 1 0.005122151 -0.002603237 0.005994355 11 1 0.007662520 -0.002251101 -0.008383370 12 6 0.014826465 -0.026006836 0.047950898 13 1 0.000168120 0.002980582 -0.004231422 14 6 0.002105646 0.028747192 -0.045798556 15 1 -0.001206486 -0.003523258 0.003497508 16 1 -0.000582960 -0.002486247 0.005196908 ------------------------------------------------------------------- Cartesian Forces: Max 0.047950898 RMS 0.017758344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042883013 RMS 0.008991120 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.41498582D-02 EMin= 2.36822537D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06565969 RMS(Int)= 0.00198178 Iteration 2 RMS(Cart)= 0.00274489 RMS(Int)= 0.00011573 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00011570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011570 ClnCor: largest displacement from symmetrization is 2.40D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00186 0.00000 0.00481 0.00481 2.02682 R2 2.02201 0.00217 0.00000 0.00562 0.00562 2.02762 R3 2.56096 -0.04288 0.00000 -0.07748 -0.07748 2.48347 R4 2.02201 0.00309 0.00000 0.00799 0.00799 2.03000 R5 2.91018 -0.01216 0.00000 -0.04062 -0.04062 2.86956 R6 2.02201 0.01132 0.00000 0.02928 0.02928 2.05129 R7 2.02201 0.00822 0.00000 0.02128 0.02128 2.04329 R8 2.91018 0.00888 0.00000 0.02966 0.02966 2.93984 R9 2.02201 0.00822 0.00000 0.02128 0.02128 2.04329 R10 2.02201 0.01132 0.00000 0.02928 0.02928 2.05129 R11 2.91018 -0.01216 0.00000 -0.04062 -0.04062 2.86956 R12 2.02201 0.00309 0.00000 0.00799 0.00799 2.03000 R13 2.56096 -0.04288 0.00000 -0.07748 -0.07748 2.48347 R14 2.02201 0.00186 0.00000 0.00481 0.00481 2.02682 R15 2.02201 0.00217 0.00000 0.00562 0.00562 2.02762 A1 2.09440 -0.00677 0.00000 -0.03890 -0.03890 2.05549 A2 2.09440 0.00278 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00400 0.00000 0.02294 0.02294 2.11734 A4 2.09440 -0.00308 0.00000 -0.00700 -0.00712 2.08728 A5 2.09440 0.01454 0.00000 0.06210 0.06199 2.15639 A6 2.09440 -0.01146 0.00000 -0.05510 -0.05520 2.03919 A7 1.91063 -0.00158 0.00000 -0.00104 -0.00115 1.90948 A8 1.91063 -0.00247 0.00000 -0.00899 -0.00911 1.90152 A9 1.91063 0.00749 0.00000 0.03723 0.03711 1.94774 A10 1.91063 0.00007 0.00000 -0.01695 -0.01706 1.89357 A11 1.91063 -0.00212 0.00000 -0.00715 -0.00733 1.90330 A12 1.91063 -0.00139 0.00000 -0.00310 -0.00317 1.90747 A13 1.91063 -0.00139 0.00000 -0.00310 -0.00317 1.90747 A14 1.91063 -0.00212 0.00000 -0.00715 -0.00733 1.90330 A15 1.91063 0.00749 0.00000 0.03723 0.03711 1.94774 A16 1.91063 0.00007 0.00000 -0.01695 -0.01706 1.89357 A17 1.91063 -0.00247 0.00000 -0.00899 -0.00911 1.90152 A18 1.91063 -0.00158 0.00000 -0.00104 -0.00115 1.90948 A19 2.09440 -0.01146 0.00000 -0.05510 -0.05520 2.03919 A20 2.09440 0.01454 0.00000 0.06210 0.06199 2.15639 A21 2.09440 -0.00308 0.00000 -0.00700 -0.00712 2.08728 A22 2.09440 0.00278 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00400 0.00000 0.02294 0.02294 2.11734 A24 2.09440 -0.00677 0.00000 -0.03890 -0.03890 2.05549 D1 -3.14159 -0.00013 0.00000 0.00172 0.00193 -3.13966 D2 0.00000 -0.00087 0.00000 -0.02613 -0.02634 -0.02634 D3 0.00000 -0.00022 0.00000 -0.00035 -0.00014 -0.00014 D4 -3.14159 -0.00095 0.00000 -0.02820 -0.02841 3.11318 D5 2.18341 -0.00072 0.00000 0.00386 0.00368 2.18709 D6 0.08901 0.00168 0.00000 0.03077 0.03060 0.11961 D7 -2.00538 0.00030 0.00000 0.01727 0.01719 -1.98819 D8 -0.95819 -0.00145 0.00000 -0.02398 -0.02387 -0.98206 D9 -3.05258 0.00095 0.00000 0.00292 0.00304 -3.04954 D10 1.13621 -0.00043 0.00000 -0.01057 -0.01036 1.12585 D11 0.92101 -0.00065 0.00000 0.01512 0.01513 0.93614 D12 -1.17338 0.00142 0.00000 0.04216 0.04217 -1.13121 D13 3.01541 0.00007 0.00000 0.02501 0.02506 3.04046 D14 3.01541 0.00071 0.00000 0.03227 0.03224 3.04765 D15 0.92101 0.00277 0.00000 0.05931 0.05928 0.98030 D16 -1.17338 0.00142 0.00000 0.04216 0.04217 -1.13121 D17 -1.17338 -0.00136 0.00000 0.00523 0.00520 -1.16818 D18 3.01541 0.00071 0.00000 0.03227 0.03224 3.04765 D19 0.92101 -0.00065 0.00000 0.01512 0.01513 0.93614 D20 1.13621 -0.00043 0.00000 -0.01057 -0.01036 1.12585 D21 -2.00538 0.00030 0.00000 0.01727 0.01719 -1.98819 D22 -3.05258 0.00095 0.00000 0.00292 0.00304 -3.04954 D23 0.08901 0.00168 0.00000 0.03077 0.03060 0.11961 D24 -0.95819 -0.00145 0.00000 -0.02398 -0.02387 -0.98206 D25 2.18341 -0.00072 0.00000 0.00386 0.00368 2.18709 D26 0.00000 -0.00087 0.00000 -0.02613 -0.02634 -0.02634 D27 -3.14159 -0.00095 0.00000 -0.02820 -0.02841 3.11318 D28 -3.14159 -0.00013 0.00000 0.00172 0.00193 -3.13966 D29 0.00000 -0.00022 0.00000 -0.00035 -0.00014 -0.00014 Item Value Threshold Converged? Maximum Force 0.042883 0.000450 NO RMS Force 0.008991 0.000300 NO Maximum Displacement 0.163789 0.001800 NO RMS Displacement 0.065463 0.001200 NO Predicted change in Energy=-7.488725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339692 2.402726 1.341296 2 1 0 0.680900 2.463629 2.185474 3 1 0 2.238072 2.988922 1.364909 4 6 0 1.053266 1.632783 0.315496 5 1 0 1.729206 1.586507 -0.518131 6 6 0 -0.184274 0.755707 0.244133 7 1 0 -0.737478 0.985515 -0.661103 8 1 0 -0.815652 0.969405 1.095499 9 6 0 0.184274 -0.755707 0.244133 10 1 0 0.815652 -0.969405 1.095499 11 1 0 0.737478 -0.985515 -0.661103 12 6 0 -1.053266 -1.632783 0.315496 13 1 0 -1.729206 -1.586507 -0.518131 14 6 0 -1.339692 -2.402726 1.341296 15 1 0 -0.680900 -2.463629 2.185474 16 1 0 -2.238072 -2.988922 1.364909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072545 0.000000 3 H 1.072973 1.836858 0.000000 4 C 1.314198 2.079850 2.084261 0.000000 5 H 2.067705 3.029483 2.402406 1.074231 0.000000 6 C 2.497781 2.726596 3.480107 1.518506 2.220964 7 H 3.214455 3.507080 4.119740 2.139969 2.542865 8 H 2.600063 2.379162 3.671002 2.131039 3.075861 9 C 3.537577 3.792039 4.415480 2.542661 2.907546 10 H 3.421447 3.604431 4.214762 2.726949 3.157700 11 H 3.981512 4.472448 4.706661 2.812287 2.760301 12 C 4.802483 4.825426 5.770124 3.886052 4.336002 13 H 5.365592 5.433386 6.341899 4.336002 4.693467 14 C 5.501950 5.336369 6.470766 4.802483 5.365592 15 H 5.336369 5.111983 6.238913 4.825426 5.433386 16 H 6.470766 6.238913 7.467964 5.770124 6.341899 6 7 8 9 10 6 C 0.000000 7 H 1.085495 0.000000 8 H 1.081263 1.758415 0.000000 9 C 1.555698 2.168163 2.168106 0.000000 10 H 2.168106 3.052798 2.533798 1.081263 0.000000 11 H 2.168163 2.461799 3.052798 1.085495 1.758415 12 C 2.542661 2.812287 2.726949 1.518506 2.131039 13 H 2.907546 2.760301 3.157700 2.220964 3.075861 14 C 3.537577 3.981512 3.421447 2.497781 2.600063 15 H 3.792039 4.472448 3.604431 2.726596 2.379162 16 H 4.415480 4.706661 4.214762 3.480107 3.671002 11 12 13 14 15 11 H 0.000000 12 C 2.139969 0.000000 13 H 2.542865 1.074231 0.000000 14 C 3.214455 1.314198 2.067705 0.000000 15 H 3.507080 2.079850 3.029483 1.072545 0.000000 16 H 4.119740 2.084261 2.402406 1.072973 1.836858 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 0.417877 2.719052 0.694678 2 1 0 -0.220809 2.546436 1.538856 3 1 0 1.055496 3.581697 0.718291 4 6 0 0.417877 1.897559 -0.331121 5 1 0 1.067535 2.089863 -1.164749 6 6 0 -0.436198 0.644034 -0.402484 7 1 0 -1.034813 0.666539 -1.307720 8 1 0 -1.102465 0.624184 0.448882 9 6 0 0.436198 -0.644034 -0.402484 10 1 0 1.102465 -0.624184 0.448882 11 1 0 1.034813 -0.666539 -1.307720 12 6 0 -0.417877 -1.897559 -0.331121 13 1 0 -1.067535 -2.089863 -1.164749 14 6 0 -0.417877 -2.719052 0.694678 15 1 0 0.220809 -2.546436 1.538856 16 1 0 -1.055496 -3.581697 0.718291 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1563228 1.4630862 1.3994815 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 213.4186187291 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= 6.60D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\trailconformer_two_anti1conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003411 Ang= 0.39 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.691794667 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.001267929 -0.000021013 -0.001130236 2 1 0.000981318 0.001869200 0.002322460 3 1 -0.000703354 0.001255230 0.001898010 4 6 -0.004297938 -0.004842589 -0.000074910 5 1 -0.000025068 -0.001213462 -0.002209910 6 6 0.006651825 0.001692622 -0.001478175 7 1 -0.001679812 -0.000512123 0.000286315 8 1 -0.002088408 -0.000895582 0.000386445 9 6 -0.006651825 -0.001692622 -0.001478175 10 1 0.002088408 0.000895582 0.000386445 11 1 0.001679812 0.000512123 0.000286315 12 6 0.004297938 0.004842589 -0.000074910 13 1 0.000025068 0.001213462 -0.002209910 14 6 -0.001267929 0.000021013 -0.001130236 15 1 -0.000981318 -0.001869200 0.002322460 16 1 0.000703354 -0.001255230 0.001898010 ------------------------------------------------------------------- Cartesian Forces: Max 0.006651825 RMS 0.002277334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004567194 RMS 0.001738026 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.62D-03 DEPred=-7.49D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2427D-01 Trust test= 1.02D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01246 0.01263 Eigenvalues --- 0.02681 0.02681 0.02681 0.02699 0.04097 Eigenvalues --- 0.04101 0.05299 0.05349 0.09016 0.09029 Eigenvalues --- 0.12632 0.12643 0.14528 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16019 0.20719 0.21992 Eigenvalues --- 0.22001 0.22649 0.27687 0.28519 0.28877 Eigenvalues --- 0.36712 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37428 Eigenvalues --- 0.53930 0.62081 RFO step: Lambda=-1.40843513D-03 EMin= 2.36544959D-03 Quartic linear search produced a step of 0.05437. Iteration 1 RMS(Cart)= 0.09778942 RMS(Int)= 0.00248871 Iteration 2 RMS(Cart)= 0.00392126 RMS(Int)= 0.00005302 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00005295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005295 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02682 0.00133 0.00026 0.00383 0.00409 2.03091 R2 2.02762 0.00014 0.00031 0.00049 0.00079 2.02842 R3 2.48347 0.00457 -0.00421 0.00745 0.00324 2.48671 R4 2.03000 0.00175 0.00043 0.00506 0.00550 2.03550 R5 2.86956 -0.00393 -0.00221 -0.01506 -0.01727 2.85230 R6 2.05129 0.00051 0.00159 0.00193 0.00352 2.05481 R7 2.04329 0.00135 0.00116 0.00415 0.00531 2.04860 R8 2.93984 -0.00262 0.00161 -0.00913 -0.00752 2.93232 R9 2.04329 0.00135 0.00116 0.00415 0.00531 2.04860 R10 2.05129 0.00051 0.00159 0.00193 0.00352 2.05481 R11 2.86956 -0.00393 -0.00221 -0.01506 -0.01727 2.85230 R12 2.03000 0.00175 0.00043 0.00506 0.00550 2.03550 R13 2.48347 0.00457 -0.00421 0.00745 0.00324 2.48671 R14 2.02682 0.00133 0.00026 0.00383 0.00409 2.03091 R15 2.02762 0.00014 0.00031 0.00049 0.00079 2.02842 A1 2.05549 -0.00350 -0.00211 -0.02319 -0.02533 2.03016 A2 2.11035 0.00226 0.00087 0.01493 0.01578 2.12613 A3 2.11734 0.00123 0.00125 0.00829 0.00951 2.12685 A4 2.08728 0.00021 -0.00039 0.00430 0.00384 2.09112 A5 2.15639 0.00326 0.00337 0.01648 0.01977 2.17616 A6 2.03919 -0.00346 -0.00300 -0.02022 -0.02330 2.01589 A7 1.90948 0.00084 -0.00006 0.00461 0.00451 1.91399 A8 1.90152 0.00215 -0.00050 0.02330 0.02279 1.92431 A9 1.94774 -0.00190 0.00202 -0.00654 -0.00452 1.94322 A10 1.89357 -0.00084 -0.00093 -0.01063 -0.01169 1.88188 A11 1.90330 0.00015 -0.00040 -0.00678 -0.00721 1.89609 A12 1.90747 -0.00039 -0.00017 -0.00417 -0.00438 1.90309 A13 1.90747 -0.00039 -0.00017 -0.00417 -0.00438 1.90309 A14 1.90330 0.00015 -0.00040 -0.00678 -0.00721 1.89609 A15 1.94774 -0.00190 0.00202 -0.00654 -0.00452 1.94322 A16 1.89357 -0.00084 -0.00093 -0.01063 -0.01169 1.88188 A17 1.90152 0.00215 -0.00050 0.02330 0.02279 1.92431 A18 1.90948 0.00084 -0.00006 0.00461 0.00451 1.91399 A19 2.03919 -0.00346 -0.00300 -0.02022 -0.02330 2.01589 A20 2.15639 0.00326 0.00337 0.01648 0.01977 2.17616 A21 2.08728 0.00021 -0.00039 0.00430 0.00384 2.09112 A22 2.11035 0.00226 0.00087 0.01493 0.01578 2.12613 A23 2.11734 0.00123 0.00125 0.00829 0.00951 2.12685 A24 2.05549 -0.00350 -0.00211 -0.02319 -0.02533 2.03016 D1 -3.13966 -0.00008 0.00011 -0.00977 -0.00975 3.13378 D2 -0.02634 0.00018 -0.00143 0.01475 0.01340 -0.01294 D3 -0.00014 0.00028 -0.00001 0.00350 0.00341 0.00327 D4 3.11318 0.00054 -0.00154 0.02802 0.02656 3.13974 D5 2.18709 0.00023 0.00020 -0.01603 -0.01575 2.17134 D6 0.11961 -0.00051 0.00166 -0.01953 -0.01782 0.10179 D7 -1.98819 -0.00025 0.00093 -0.02567 -0.02469 -2.01288 D8 -0.98206 0.00053 -0.00130 0.00821 0.00688 -0.97518 D9 -3.04954 -0.00021 0.00017 0.00472 0.00481 -3.04473 D10 1.12585 0.00006 -0.00056 -0.00143 -0.00206 1.12379 D11 0.93614 0.00004 0.00082 0.09407 0.09491 1.03105 D12 -1.13121 0.00119 0.00229 0.11332 0.11559 -1.01562 D13 3.04046 0.00125 0.00136 0.11627 0.11761 -3.12511 D14 3.04765 -0.00002 0.00175 0.09112 0.09289 3.14054 D15 0.98030 0.00113 0.00322 0.11037 0.11357 1.09386 D16 -1.13121 0.00119 0.00229 0.11332 0.11559 -1.01562 D17 -1.16818 -0.00118 0.00028 0.07187 0.07221 -1.09597 D18 3.04765 -0.00002 0.00175 0.09112 0.09289 3.14054 D19 0.93614 0.00004 0.00082 0.09407 0.09491 1.03105 D20 1.12585 0.00006 -0.00056 -0.00143 -0.00206 1.12379 D21 -1.98819 -0.00025 0.00093 -0.02567 -0.02469 -2.01288 D22 -3.04954 -0.00021 0.00017 0.00472 0.00481 -3.04473 D23 0.11961 -0.00051 0.00166 -0.01953 -0.01782 0.10179 D24 -0.98206 0.00053 -0.00130 0.00821 0.00688 -0.97518 D25 2.18709 0.00023 0.00020 -0.01603 -0.01575 2.17134 D26 -0.02634 0.00018 -0.00143 0.01475 0.01340 -0.01294 D27 3.11318 0.00054 -0.00154 0.02802 0.02656 3.13974 D28 -3.13966 -0.00008 0.00011 -0.00977 -0.00975 3.13378 D29 -0.00014 0.00028 -0.00001 0.00350 0.00341 0.00327 Item Value Threshold Converged? Maximum Force 0.004567 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.262104 0.001800 NO RMS Displacement 0.097863 0.001200 NO Predicted change in Energy=-8.250419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380564 2.446416 1.281613 2 1 0 0.787524 2.549687 2.171915 3 1 0 2.265263 3.051733 1.226209 4 6 0 1.034279 1.631723 0.307971 5 1 0 1.649060 1.558878 -0.573488 6 6 0 -0.191969 0.751735 0.319556 7 1 0 -0.797136 0.955857 -0.560478 8 1 0 -0.796742 0.962277 1.194275 9 6 0 0.191969 -0.751735 0.319556 10 1 0 0.796742 -0.962277 1.194275 11 1 0 0.797136 -0.955857 -0.560478 12 6 0 -1.034279 -1.631723 0.307971 13 1 0 -1.649060 -1.558878 -0.573488 14 6 0 -1.380564 -2.446416 1.281613 15 1 0 -0.787524 -2.549687 2.171915 16 1 0 -2.265263 -3.051733 1.226209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074709 0.000000 3 H 1.073392 1.824862 0.000000 4 C 1.315910 2.092328 2.091629 0.000000 5 H 2.073937 3.043220 2.418105 1.077140 0.000000 6 C 2.504068 2.761028 3.485684 1.509370 2.199634 7 H 3.218298 3.537996 4.118645 2.136605 2.519460 8 H 2.636467 2.446539 3.707117 2.141572 3.076177 9 C 3.544924 3.832142 4.425713 2.527942 2.873947 10 H 3.459431 3.645512 4.274324 2.751508 3.194942 11 H 3.912690 4.444649 4.626923 2.739709 2.655152 12 C 4.838457 4.927215 5.802146 3.863808 4.261128 13 H 5.353728 5.509491 6.310195 4.261128 4.538501 14 C 5.618152 5.518541 6.597330 4.838457 5.353728 15 H 5.518541 5.337078 6.449013 4.927215 5.509491 16 H 6.597330 6.449013 7.601181 5.802146 6.310195 6 7 8 9 10 6 C 0.000000 7 H 1.087360 0.000000 8 H 1.084072 1.754764 0.000000 9 C 1.551719 2.160708 2.163451 0.000000 10 H 2.163451 3.049400 2.498620 1.084072 0.000000 11 H 2.160708 2.489247 3.049400 1.087360 1.754764 12 C 2.527942 2.739709 2.751508 1.509370 2.141572 13 H 2.873947 2.655152 3.194942 2.199634 3.076177 14 C 3.544924 3.912690 3.459431 2.504068 2.636467 15 H 3.832142 4.444649 3.645512 2.761028 2.446539 16 H 4.425713 4.626923 4.274324 3.485684 3.707117 11 12 13 14 15 11 H 0.000000 12 C 2.136605 0.000000 13 H 2.519460 1.077140 0.000000 14 C 3.218298 1.315910 2.073937 0.000000 15 H 3.537996 2.092328 3.043220 1.074709 0.000000 16 H 4.118645 2.091629 2.418105 1.073392 1.824862 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 0.486517 2.766624 0.633210 2 1 0 -0.107044 2.666391 1.523512 3 1 0 1.118966 3.632135 0.577806 4 6 0 0.431480 1.883103 -0.340432 5 1 0 1.035400 2.019268 -1.221891 6 6 0 -0.431480 0.644813 -0.328847 7 1 0 -1.070079 0.635626 -1.208881 8 1 0 -1.071846 0.641810 0.545872 9 6 0 0.431480 -0.644813 -0.328847 10 1 0 1.071846 -0.641810 0.545872 11 1 0 1.070079 -0.635626 -1.208881 12 6 0 -0.431480 -1.883103 -0.340432 13 1 0 -1.035400 -2.019268 -1.221891 14 6 0 -0.486517 -2.766624 0.633210 15 1 0 0.107044 -2.666391 1.523512 16 1 0 -1.118966 -3.632135 0.577806 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1702735 1.4295646 1.3815602 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 213.3377420268 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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\trailconformer_two_anti1conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008305 Ang= 0.95 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.692559341 A.U. after 11 cycles NFock= 11 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 -0.000004000 0.000528151 -0.000049300 2 1 0.000120623 -0.000152481 -0.000026356 3 1 0.000233982 -0.000306885 0.000194568 4 6 -0.001164628 0.000510315 -0.000986051 5 1 0.000308052 -0.000163031 0.000348226 6 6 0.000291615 0.000049185 0.000339038 7 1 0.000039583 0.000267393 0.000508740 8 1 0.000158100 -0.000063524 -0.000328864 9 6 -0.000291615 -0.000049185 0.000339038 10 1 -0.000158100 0.000063524 -0.000328864 11 1 -0.000039583 -0.000267393 0.000508740 12 6 0.001164628 -0.000510315 -0.000986051 13 1 -0.000308052 0.000163031 0.000348226 14 6 0.000004000 -0.000528151 -0.000049300 15 1 -0.000120623 0.000152481 -0.000026356 16 1 -0.000233982 0.000306885 0.000194568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164628 RMS 0.000408756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652442 RMS 0.000233704 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= -7.65D-04 DEPred=-8.25D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7057D-01 Trust test= 9.27D-01 RLast= 3.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00247 0.01261 0.01348 Eigenvalues --- 0.02681 0.02682 0.02683 0.02776 0.04063 Eigenvalues --- 0.04097 0.05232 0.05374 0.08954 0.09108 Eigenvalues --- 0.12355 0.12617 0.14544 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16043 0.20339 0.21960 Eigenvalues --- 0.22000 0.22670 0.27495 0.28519 0.29074 Eigenvalues --- 0.36997 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37444 Eigenvalues --- 0.53930 0.62035 RFO step: Lambda=-1.46548621D-04 EMin= 2.35373494D-03 Quartic linear search produced a step of 0.02964. Iteration 1 RMS(Cart)= 0.03460929 RMS(Int)= 0.00031671 Iteration 2 RMS(Cart)= 0.00055972 RMS(Int)= 0.00003748 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003748 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 -0.00010 0.00012 -0.00018 -0.00006 2.03084 R2 2.02842 0.00001 0.00002 0.00002 0.00004 2.02846 R3 2.48671 0.00022 0.00010 0.00097 0.00107 2.48778 R4 2.03550 -0.00010 0.00016 -0.00014 0.00002 2.03552 R5 2.85230 -0.00016 -0.00051 -0.00090 -0.00141 2.85089 R6 2.05481 -0.00038 0.00010 -0.00112 -0.00102 2.05380 R7 2.04860 -0.00037 0.00016 -0.00097 -0.00081 2.04779 R8 2.93232 0.00065 -0.00022 0.00194 0.00172 2.93405 R9 2.04860 -0.00037 0.00016 -0.00097 -0.00081 2.04779 R10 2.05481 -0.00038 0.00010 -0.00112 -0.00102 2.05380 R11 2.85230 -0.00016 -0.00051 -0.00090 -0.00141 2.85089 R12 2.03550 -0.00010 0.00016 -0.00014 0.00002 2.03552 R13 2.48671 0.00022 0.00010 0.00097 0.00107 2.48778 R14 2.03091 -0.00010 0.00012 -0.00018 -0.00006 2.03084 R15 2.02842 0.00001 0.00002 0.00002 0.00004 2.02846 A1 2.03016 0.00002 -0.00075 -0.00040 -0.00120 2.02896 A2 2.12613 -0.00005 0.00047 0.00011 0.00053 2.12666 A3 2.12685 0.00004 0.00028 0.00046 0.00070 2.12754 A4 2.09112 -0.00031 0.00011 -0.00176 -0.00176 2.08936 A5 2.17616 0.00019 0.00059 0.00110 0.00157 2.17773 A6 2.01589 0.00013 -0.00069 0.00054 -0.00027 2.01563 A7 1.91399 -0.00032 0.00013 -0.00275 -0.00262 1.91137 A8 1.92431 0.00008 0.00068 0.00205 0.00272 1.92703 A9 1.94322 0.00023 -0.00013 0.00126 0.00113 1.94435 A10 1.88188 -0.00010 -0.00035 -0.00262 -0.00297 1.87891 A11 1.89609 0.00024 -0.00021 0.00200 0.00179 1.89788 A12 1.90309 -0.00012 -0.00013 -0.00006 -0.00019 1.90289 A13 1.90309 -0.00012 -0.00013 -0.00006 -0.00019 1.90289 A14 1.89609 0.00024 -0.00021 0.00200 0.00179 1.89788 A15 1.94322 0.00023 -0.00013 0.00126 0.00113 1.94435 A16 1.88188 -0.00010 -0.00035 -0.00262 -0.00297 1.87891 A17 1.92431 0.00008 0.00068 0.00205 0.00272 1.92703 A18 1.91399 -0.00032 0.00013 -0.00275 -0.00262 1.91137 A19 2.01589 0.00013 -0.00069 0.00054 -0.00027 2.01563 A20 2.17616 0.00019 0.00059 0.00110 0.00157 2.17773 A21 2.09112 -0.00031 0.00011 -0.00176 -0.00176 2.08936 A22 2.12613 -0.00005 0.00047 0.00011 0.00053 2.12666 A23 2.12685 0.00004 0.00028 0.00046 0.00070 2.12754 A24 2.03016 0.00002 -0.00075 -0.00040 -0.00120 2.02896 D1 3.13378 0.00033 -0.00029 0.02060 0.02030 -3.12911 D2 -0.01294 -0.00005 0.00040 -0.00945 -0.00904 -0.02198 D3 0.00327 -0.00018 0.00010 0.00140 0.00149 0.00476 D4 3.13974 -0.00056 0.00079 -0.02865 -0.02785 3.11189 D5 2.17134 -0.00001 -0.00047 0.00205 0.00160 2.17293 D6 0.10179 0.00027 -0.00053 0.00571 0.00519 0.10698 D7 -2.01288 0.00022 -0.00073 0.00355 0.00282 -2.01006 D8 -0.97518 -0.00038 0.00020 -0.02684 -0.02664 -1.00182 D9 -3.04473 -0.00010 0.00014 -0.02318 -0.02304 -3.06777 D10 1.12379 -0.00015 -0.00006 -0.02534 -0.02541 1.09838 D11 1.03105 0.00013 0.00281 0.04818 0.05099 1.08204 D12 -1.01562 0.00019 0.00343 0.05022 0.05365 -0.96198 D13 -3.12511 0.00030 0.00349 0.05153 0.05502 -3.07009 D14 3.14054 0.00003 0.00275 0.04687 0.04962 -3.09302 D15 1.09386 0.00009 0.00337 0.04891 0.05228 1.14614 D16 -1.01562 0.00019 0.00343 0.05022 0.05365 -0.96198 D17 -1.09597 -0.00003 0.00214 0.04483 0.04697 -1.04901 D18 3.14054 0.00003 0.00275 0.04687 0.04962 -3.09302 D19 1.03105 0.00013 0.00281 0.04818 0.05099 1.08204 D20 1.12379 -0.00015 -0.00006 -0.02534 -0.02541 1.09838 D21 -2.01288 0.00022 -0.00073 0.00355 0.00282 -2.01006 D22 -3.04473 -0.00010 0.00014 -0.02318 -0.02304 -3.06777 D23 0.10179 0.00027 -0.00053 0.00571 0.00519 0.10698 D24 -0.97518 -0.00038 0.00020 -0.02684 -0.02664 -1.00182 D25 2.17134 -0.00001 -0.00047 0.00205 0.00160 2.17293 D26 -0.01294 -0.00005 0.00040 -0.00945 -0.00904 -0.02198 D27 3.13974 -0.00056 0.00079 -0.02865 -0.02785 3.11189 D28 3.13378 0.00033 -0.00029 0.02060 0.02030 -3.12911 D29 0.00327 -0.00018 0.00010 0.00140 0.00149 0.00476 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.082484 0.001800 NO RMS Displacement 0.034572 0.001200 NO Predicted change in Energy=-7.635430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388149 2.463568 1.255836 2 1 0 0.816732 2.573627 2.159328 3 1 0 2.279527 3.057111 1.182561 4 6 0 1.019653 1.640478 0.296753 5 1 0 1.624631 1.548673 -0.589714 6 6 0 -0.197633 0.750737 0.346955 7 1 0 -0.826189 0.946342 -0.517822 8 1 0 -0.783691 0.961789 1.233677 9 6 0 0.197633 -0.750737 0.346955 10 1 0 0.783691 -0.961789 1.233677 11 1 0 0.826189 -0.946342 -0.517822 12 6 0 -1.019653 -1.640478 0.296753 13 1 0 -1.624631 -1.548673 -0.589714 14 6 0 -1.388149 -2.463568 1.255836 15 1 0 -0.816732 -2.573627 2.159328 16 1 0 -2.279527 -3.057111 1.182561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074675 0.000000 3 H 1.073414 1.824170 0.000000 4 C 1.316474 2.093114 2.092555 0.000000 5 H 2.073406 3.043101 2.417692 1.077150 0.000000 6 C 2.504907 2.763433 3.486248 1.508624 2.198795 7 H 3.217317 3.537567 4.122150 2.133656 2.524775 8 H 2.640590 2.452795 3.711642 2.142543 3.077207 9 C 3.546145 3.836584 4.419528 2.529060 2.863731 10 H 3.478352 3.654735 4.288554 2.775842 3.214709 11 H 3.884475 4.422375 4.585971 2.718934 2.620644 12 C 4.853920 4.959857 5.808320 3.863087 4.236596 13 H 5.346117 5.523662 6.292587 4.236596 4.489014 14 C 5.655483 5.572354 6.628356 4.853920 5.346117 15 H 5.572354 5.400225 6.499700 4.959857 5.523662 16 H 6.628356 6.499700 7.626840 5.808320 6.292587 6 7 8 9 10 6 C 0.000000 7 H 1.086822 0.000000 8 H 1.083643 1.752082 0.000000 9 C 1.552630 2.162436 2.163797 0.000000 10 H 2.163797 3.049660 2.481297 1.083643 0.000000 11 H 2.162436 2.512490 3.049660 1.086822 1.752082 12 C 2.529060 2.718934 2.775842 1.508624 2.142543 13 H 2.863731 2.620644 3.214709 2.198795 3.077207 14 C 3.546145 3.884475 3.478352 2.504907 2.640590 15 H 3.836584 4.422375 3.654735 2.763433 2.452795 16 H 4.419528 4.585971 4.288554 3.486248 3.711642 11 12 13 14 15 11 H 0.000000 12 C 2.133656 0.000000 13 H 2.524775 1.077150 0.000000 14 C 3.217317 1.316474 2.073406 0.000000 15 H 3.537567 2.093114 3.043101 1.074675 0.000000 16 H 4.122150 2.092555 2.417692 1.073414 1.824170 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 -0.049337 2.827311 0.609519 2 1 0 -0.597886 2.633086 1.513011 3 1 0 0.419141 3.790316 0.536244 4 6 0 0.049337 1.930913 -0.349564 5 1 0 0.617597 2.157866 -1.236031 6 6 0 -0.550357 0.547514 -0.299362 7 1 0 -1.191478 0.398159 -1.164139 8 1 0 -1.162639 0.432988 0.587360 9 6 0 0.550357 -0.547514 -0.299362 10 1 0 1.162639 -0.432988 0.587360 11 1 0 1.191478 -0.398159 -1.164139 12 6 0 -0.049337 -1.930913 -0.349564 13 1 0 -0.617597 -2.157866 -1.236031 14 6 0 0.049337 -2.827311 0.609519 15 1 0 0.597886 -2.633086 1.513011 16 1 0 -0.419141 -3.790316 0.536244 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5283173 1.4181827 1.3755075 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 213.2615832466 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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\trailconformer_two_anti1conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995351 0.000000 0.000000 -0.096314 Ang= -11.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.692570299 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000217147 -0.000596413 0.000048494 2 1 -0.000217042 0.000099095 -0.000222621 3 1 -0.000236626 0.000292721 -0.000331886 4 6 0.001021760 -0.000742536 0.001199755 5 1 -0.000312682 0.000460587 -0.000152981 6 6 -0.000599522 0.000239003 -0.000476100 7 1 -0.000168317 -0.000119595 -0.000066619 8 1 0.000082265 0.000061699 0.000001958 9 6 0.000599522 -0.000239003 -0.000476100 10 1 -0.000082265 -0.000061699 0.000001958 11 1 0.000168317 0.000119595 -0.000066619 12 6 -0.001021760 0.000742536 0.001199755 13 1 0.000312682 -0.000460587 -0.000152981 14 6 -0.000217147 0.000596413 0.000048494 15 1 0.000217042 -0.000099095 -0.000222621 16 1 0.000236626 -0.000292721 -0.000331886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199755 RMS 0.000448724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642978 RMS 0.000226274 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= -1.10D-05 DEPred=-7.64D-05 R= 1.44D-01 Trust test= 1.44D-01 RLast= 1.74D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.00237 0.00247 0.01262 0.01712 Eigenvalues --- 0.02681 0.02682 0.02698 0.03563 0.04082 Eigenvalues --- 0.04345 0.05130 0.05367 0.08972 0.09112 Eigenvalues --- 0.12412 0.12629 0.14364 0.15995 0.16000 Eigenvalues --- 0.16000 0.16014 0.16039 0.20010 0.21954 Eigenvalues --- 0.22001 0.22782 0.27404 0.28519 0.29154 Eigenvalues --- 0.36989 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37450 Eigenvalues --- 0.53930 0.62410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.34784059D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54089 0.45911 Iteration 1 RMS(Cart)= 0.00735387 RMS(Int)= 0.00003149 Iteration 2 RMS(Cart)= 0.00006079 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 ClnCor: largest displacement from symmetrization is 3.20D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03084 -0.00006 0.00003 -0.00023 -0.00020 2.03064 R2 2.02846 -0.00001 -0.00002 -0.00001 -0.00003 2.02843 R3 2.48778 -0.00056 -0.00049 -0.00021 -0.00070 2.48707 R4 2.03552 -0.00009 -0.00001 -0.00027 -0.00028 2.03524 R5 2.85089 0.00008 0.00065 -0.00015 0.00050 2.85139 R6 2.05380 0.00013 0.00047 -0.00040 0.00007 2.05387 R7 2.04779 -0.00003 0.00037 -0.00059 -0.00021 2.04757 R8 2.93405 -0.00024 -0.00079 0.00068 -0.00011 2.93393 R9 2.04779 -0.00003 0.00037 -0.00059 -0.00021 2.04757 R10 2.05380 0.00013 0.00047 -0.00040 0.00007 2.05387 R11 2.85089 0.00008 0.00065 -0.00015 0.00050 2.85139 R12 2.03552 -0.00009 -0.00001 -0.00027 -0.00028 2.03524 R13 2.48778 -0.00056 -0.00049 -0.00021 -0.00070 2.48707 R14 2.03084 -0.00006 0.00003 -0.00023 -0.00020 2.03064 R15 2.02846 -0.00001 -0.00002 -0.00001 -0.00003 2.02843 A1 2.02896 0.00020 0.00055 0.00072 0.00127 2.03023 A2 2.12666 -0.00011 -0.00024 -0.00052 -0.00077 2.12589 A3 2.12754 -0.00009 -0.00032 -0.00017 -0.00049 2.12705 A4 2.08936 -0.00006 0.00081 -0.00112 -0.00030 2.08906 A5 2.17773 0.00001 -0.00072 0.00044 -0.00026 2.17747 A6 2.01563 0.00007 0.00012 0.00078 0.00091 2.01654 A7 1.91137 0.00031 0.00120 0.00046 0.00166 1.91303 A8 1.92703 -0.00007 -0.00125 -0.00046 -0.00171 1.92531 A9 1.94435 -0.00032 -0.00052 -0.00012 -0.00063 1.94371 A10 1.87891 -0.00004 0.00136 -0.00108 0.00029 1.87920 A11 1.89788 0.00001 -0.00082 0.00154 0.00072 1.89860 A12 1.90289 0.00012 0.00009 -0.00035 -0.00026 1.90263 A13 1.90289 0.00012 0.00009 -0.00035 -0.00026 1.90263 A14 1.89788 0.00001 -0.00082 0.00154 0.00072 1.89860 A15 1.94435 -0.00032 -0.00052 -0.00012 -0.00063 1.94371 A16 1.87891 -0.00004 0.00136 -0.00108 0.00029 1.87920 A17 1.92703 -0.00007 -0.00125 -0.00046 -0.00171 1.92531 A18 1.91137 0.00031 0.00120 0.00046 0.00166 1.91303 A19 2.01563 0.00007 0.00012 0.00078 0.00091 2.01654 A20 2.17773 0.00001 -0.00072 0.00044 -0.00026 2.17747 A21 2.08936 -0.00006 0.00081 -0.00112 -0.00030 2.08906 A22 2.12666 -0.00011 -0.00024 -0.00052 -0.00077 2.12589 A23 2.12754 -0.00009 -0.00032 -0.00017 -0.00049 2.12705 A24 2.02896 0.00020 0.00055 0.00072 0.00127 2.03023 D1 -3.12911 -0.00047 -0.00932 -0.00406 -0.01337 3.14070 D2 -0.02198 -0.00001 0.00415 -0.00023 0.00391 -0.01807 D3 0.00476 0.00019 -0.00068 -0.00071 -0.00139 0.00337 D4 3.11189 0.00064 0.01279 0.00312 0.01590 3.12779 D5 2.17293 -0.00016 -0.00073 -0.00183 -0.00257 2.17036 D6 0.10698 -0.00026 -0.00238 -0.00052 -0.00291 0.10408 D7 -2.01006 -0.00015 -0.00130 0.00032 -0.00098 -2.01104 D8 -1.00182 0.00028 0.01223 0.00182 0.01405 -0.98777 D9 -3.06777 0.00018 0.01058 0.00313 0.01372 -3.05405 D10 1.09838 0.00029 0.01167 0.00397 0.01564 1.11402 D11 1.08204 -0.00010 -0.02341 0.01375 -0.00966 1.07238 D12 -0.96198 -0.00013 -0.02463 0.01436 -0.01027 -0.97224 D13 -3.07009 -0.00032 -0.02526 0.01285 -0.01241 -3.08250 D14 -3.09302 0.00009 -0.02278 0.01526 -0.00752 -3.10055 D15 1.14614 0.00006 -0.02400 0.01588 -0.00812 1.13802 D16 -0.96198 -0.00013 -0.02463 0.01436 -0.01027 -0.97224 D17 -1.04901 0.00011 -0.02156 0.01464 -0.00692 -1.05592 D18 -3.09302 0.00009 -0.02278 0.01526 -0.00752 -3.10055 D19 1.08204 -0.00010 -0.02341 0.01375 -0.00966 1.07238 D20 1.09838 0.00029 0.01167 0.00397 0.01564 1.11402 D21 -2.01006 -0.00015 -0.00130 0.00032 -0.00098 -2.01104 D22 -3.06777 0.00018 0.01058 0.00313 0.01372 -3.05405 D23 0.10698 -0.00026 -0.00238 -0.00052 -0.00291 0.10408 D24 -1.00182 0.00028 0.01223 0.00182 0.01405 -0.98777 D25 2.17293 -0.00016 -0.00073 -0.00183 -0.00257 2.17036 D26 -0.02198 -0.00001 0.00415 -0.00023 0.00391 -0.01807 D27 3.11189 0.00064 0.01279 0.00312 0.01590 3.12779 D28 -3.12911 -0.00047 -0.00932 -0.00406 -0.01337 3.14070 D29 0.00476 0.00019 -0.00068 -0.00071 -0.00139 0.00337 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.015188 0.001800 NO RMS Displacement 0.007379 0.001200 NO Predicted change in Energy=-3.315365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389075 2.458286 1.262101 2 1 0 0.813279 2.566043 2.162958 3 1 0 2.275143 3.059687 1.188733 4 6 0 1.024753 1.637384 0.300064 5 1 0 1.627116 1.556710 -0.589086 6 6 0 -0.195774 0.751192 0.341576 7 1 0 -0.820518 0.949994 -0.525278 8 1 0 -0.784190 0.962622 1.226505 9 6 0 0.195774 -0.751192 0.341576 10 1 0 0.784190 -0.962622 1.226505 11 1 0 0.820518 -0.949994 -0.525278 12 6 0 -1.024753 -1.637384 0.300064 13 1 0 -1.627116 -1.556710 -0.589086 14 6 0 -1.389075 -2.458286 1.262101 15 1 0 -0.813279 -2.566043 2.162958 16 1 0 -2.275143 -3.059687 1.188733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074568 0.000000 3 H 1.073398 1.824787 0.000000 4 C 1.316103 2.092248 2.091926 0.000000 5 H 2.072776 3.042175 2.416510 1.077004 0.000000 6 C 2.504652 2.762119 3.486009 1.508889 2.199527 7 H 3.217448 3.536598 4.119680 2.135117 2.522517 8 H 2.638439 2.449451 3.709263 2.141465 3.076314 9 C 3.545714 3.834422 4.423150 2.528681 2.870764 10 H 3.474157 3.650926 4.289911 2.770594 3.217752 11 H 3.890290 4.425967 4.596881 2.723495 2.634053 12 C 4.850422 4.951518 5.808746 3.863235 4.245613 13 H 5.352055 5.525067 6.300745 4.245613 4.503711 14 C 5.647194 5.559297 6.624191 4.850422 5.352055 15 H 5.559297 5.383678 6.491248 4.951518 5.525067 16 H 6.624191 6.491248 7.625736 5.808746 6.300745 6 7 8 9 10 6 C 0.000000 7 H 1.086859 0.000000 8 H 1.083529 1.752205 0.000000 9 C 1.552569 2.162943 2.163467 0.000000 10 H 2.163467 3.049907 2.483220 1.083529 0.000000 11 H 2.162943 2.510569 3.049907 1.086859 1.752205 12 C 2.528681 2.723495 2.770594 1.508889 2.141465 13 H 2.870764 2.634053 3.217752 2.199527 3.076314 14 C 3.545714 3.890290 3.474157 2.504652 2.638439 15 H 3.834422 4.425967 3.650926 2.762119 2.449451 16 H 4.423150 4.596881 4.289911 3.486009 3.709263 11 12 13 14 15 11 H 0.000000 12 C 2.135117 0.000000 13 H 2.522517 1.077004 0.000000 14 C 3.217448 1.316103 2.072776 0.000000 15 H 3.536598 2.092248 3.042175 1.074568 0.000000 16 H 4.119680 2.091926 2.416510 1.073398 1.824787 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 -0.051469 2.823128 0.614872 2 1 0 -0.602235 2.623606 1.515729 3 1 0 0.406532 3.791134 0.541504 4 6 0 0.051469 1.930931 -0.347165 5 1 0 0.611373 2.167274 -1.236316 6 6 0 -0.550072 0.547758 -0.305654 7 1 0 -1.189235 0.401819 -1.172508 8 1 0 -1.164350 0.431143 0.579275 9 6 0 0.550072 -0.547758 -0.305654 10 1 0 1.164350 -0.431143 0.579275 11 1 0 1.189235 -0.401819 -1.172508 12 6 0 -0.051469 -1.930931 -0.347165 13 1 0 -0.611373 -2.167274 -1.236316 14 6 0 0.051469 -2.823128 0.614872 15 1 0 0.602235 -2.623606 1.515729 16 1 0 -0.406532 -3.791134 0.541504 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4589290 1.4205278 1.3766157 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 213.2815571448 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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\trailconformer_two_anti1conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000448 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (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) = -231.692601683 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 -0.000037300 0.000074751 -0.000017504 2 1 0.000020129 -0.000041069 0.000041498 3 1 0.000011741 -0.000037532 -0.000000961 4 6 -0.000069857 0.000088273 -0.000002358 5 1 0.000033586 -0.000057311 0.000003177 6 6 0.000145707 -0.000046104 -0.000042128 7 1 0.000020661 -0.000025959 -0.000040555 8 1 -0.000033321 -0.000023255 0.000058831 9 6 -0.000145707 0.000046104 -0.000042128 10 1 0.000033321 0.000023255 0.000058831 11 1 -0.000020661 0.000025959 -0.000040555 12 6 0.000069857 -0.000088273 -0.000002358 13 1 -0.000033586 0.000057311 0.000003177 14 6 0.000037300 -0.000074751 -0.000017504 15 1 -0.000020129 0.000041069 0.000041498 16 1 -0.000011741 0.000037532 -0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145707 RMS 0.000051127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089043 RMS 0.000030011 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 1 2 3 4 5 DE= -3.14D-05 DEPred=-3.32D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 1.4270D+00 1.6407D-01 Trust test= 9.47D-01 RLast= 5.47D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00237 0.00238 0.00277 0.01260 0.01745 Eigenvalues --- 0.02681 0.02681 0.02712 0.03825 0.04087 Eigenvalues --- 0.04417 0.05220 0.05367 0.08966 0.09088 Eigenvalues --- 0.12538 0.12624 0.14394 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16037 0.20335 0.21954 Eigenvalues --- 0.22000 0.22975 0.27504 0.28519 0.29142 Eigenvalues --- 0.36696 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37238 0.37397 Eigenvalues --- 0.53930 0.61739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.32906085D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.68950 0.16609 0.14441 Iteration 1 RMS(Cart)= 0.00392498 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 ClnCor: largest displacement from symmetrization is 1.04D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00002 0.00007 -0.00003 0.00004 2.03068 R2 2.02843 -0.00001 0.00000 -0.00002 -0.00002 2.02841 R3 2.48707 0.00001 0.00006 -0.00005 0.00001 2.48708 R4 2.03524 0.00002 0.00008 -0.00004 0.00004 2.03529 R5 2.85139 -0.00002 0.00005 -0.00008 -0.00003 2.85135 R6 2.05387 0.00002 0.00012 -0.00007 0.00005 2.05392 R7 2.04757 0.00006 0.00018 -0.00005 0.00014 2.04771 R8 2.93393 -0.00009 -0.00021 -0.00006 -0.00027 2.93366 R9 2.04757 0.00006 0.00018 -0.00005 0.00014 2.04771 R10 2.05387 0.00002 0.00012 -0.00007 0.00005 2.05392 R11 2.85139 -0.00002 0.00005 -0.00008 -0.00003 2.85135 R12 2.03524 0.00002 0.00008 -0.00004 0.00004 2.03529 R13 2.48707 0.00001 0.00006 -0.00005 0.00001 2.48708 R14 2.03064 0.00002 0.00007 -0.00003 0.00004 2.03068 R15 2.02843 -0.00001 0.00000 -0.00002 -0.00002 2.02841 A1 2.03023 0.00001 -0.00022 0.00026 0.00005 2.03028 A2 2.12589 0.00001 0.00016 -0.00010 0.00006 2.12595 A3 2.12705 -0.00002 0.00005 -0.00016 -0.00010 2.12695 A4 2.08906 0.00001 0.00035 -0.00026 0.00010 2.08916 A5 2.17747 0.00000 -0.00014 0.00013 -0.00001 2.17746 A6 2.01654 -0.00002 -0.00024 0.00013 -0.00011 2.01643 A7 1.91303 0.00000 -0.00014 0.00032 0.00018 1.91321 A8 1.92531 -0.00001 0.00014 -0.00019 -0.00006 1.92526 A9 1.94371 0.00006 0.00003 0.00008 0.00011 1.94382 A10 1.87920 0.00003 0.00034 -0.00010 0.00024 1.87944 A11 1.89860 -0.00004 -0.00048 0.00027 -0.00021 1.89839 A12 1.90263 -0.00004 0.00011 -0.00037 -0.00026 1.90237 A13 1.90263 -0.00004 0.00011 -0.00037 -0.00026 1.90237 A14 1.89860 -0.00004 -0.00048 0.00027 -0.00021 1.89839 A15 1.94371 0.00006 0.00003 0.00008 0.00011 1.94382 A16 1.87920 0.00003 0.00034 -0.00010 0.00024 1.87944 A17 1.92531 -0.00001 0.00014 -0.00019 -0.00006 1.92526 A18 1.91303 0.00000 -0.00014 0.00032 0.00018 1.91321 A19 2.01654 -0.00002 -0.00024 0.00013 -0.00011 2.01643 A20 2.17747 0.00000 -0.00014 0.00013 -0.00001 2.17746 A21 2.08906 0.00001 0.00035 -0.00026 0.00010 2.08916 A22 2.12589 0.00001 0.00016 -0.00010 0.00006 2.12595 A23 2.12705 -0.00002 0.00005 -0.00016 -0.00010 2.12695 A24 2.03023 0.00001 -0.00022 0.00026 0.00005 2.03028 D1 3.14070 0.00007 0.00122 0.00065 0.00187 -3.14062 D2 -0.01807 0.00003 0.00009 0.00038 0.00047 -0.01760 D3 0.00337 -0.00001 0.00022 0.00007 0.00029 0.00366 D4 3.12779 -0.00005 -0.00091 -0.00019 -0.00111 3.12668 D5 2.17036 0.00003 0.00057 0.00109 0.00166 2.17202 D6 0.10408 0.00000 0.00015 0.00114 0.00129 0.10537 D7 -2.01104 0.00002 -0.00010 0.00169 0.00159 -2.00945 D8 -0.98777 0.00000 -0.00052 0.00083 0.00032 -0.98745 D9 -3.05405 -0.00003 -0.00093 0.00088 -0.00005 -3.05410 D10 1.11402 -0.00001 -0.00119 0.00143 0.00025 1.11427 D11 1.07238 -0.00002 -0.00436 -0.00071 -0.00508 1.06730 D12 -0.97224 -0.00001 -0.00456 -0.00053 -0.00509 -0.97733 D13 -3.08250 -0.00003 -0.00409 -0.00116 -0.00525 -3.08775 D14 -3.10055 -0.00001 -0.00483 -0.00009 -0.00492 -3.10546 D15 1.13802 0.00000 -0.00503 0.00009 -0.00493 1.13308 D16 -0.97224 -0.00001 -0.00456 -0.00053 -0.00509 -0.97733 D17 -1.05592 -0.00002 -0.00463 -0.00027 -0.00490 -1.06083 D18 -3.10055 -0.00001 -0.00483 -0.00009 -0.00492 -3.10546 D19 1.07238 -0.00002 -0.00436 -0.00071 -0.00508 1.06730 D20 1.11402 -0.00001 -0.00119 0.00143 0.00025 1.11427 D21 -2.01104 0.00002 -0.00010 0.00169 0.00159 -2.00945 D22 -3.05405 -0.00003 -0.00093 0.00088 -0.00005 -3.05410 D23 0.10408 0.00000 0.00015 0.00114 0.00129 0.10537 D24 -0.98777 0.00000 -0.00052 0.00083 0.00032 -0.98745 D25 2.17036 0.00003 0.00057 0.00109 0.00166 2.17202 D26 -0.01807 0.00003 0.00009 0.00038 0.00047 -0.01760 D27 3.12779 -0.00005 -0.00091 -0.00019 -0.00111 3.12668 D28 3.14070 0.00007 0.00122 0.00065 0.00187 -3.14062 D29 0.00337 -0.00001 0.00022 0.00007 0.00029 0.00366 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010458 0.001800 NO RMS Displacement 0.003926 0.001200 NO Predicted change in Energy=-8.034366D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387582 2.456456 1.264707 2 1 0 0.810592 2.562169 2.165070 3 1 0 2.274298 3.057232 1.194267 4 6 0 1.024833 1.637420 0.300481 5 1 0 1.629267 1.557466 -0.587357 6 6 0 -0.195722 0.751132 0.338303 7 1 0 -0.818386 0.950286 -0.530001 8 1 0 -0.786243 0.961784 1.222103 9 6 0 0.195722 -0.751132 0.338303 10 1 0 0.786243 -0.961784 1.222103 11 1 0 0.818386 -0.950286 -0.530001 12 6 0 -1.024833 -1.637420 0.300481 13 1 0 -1.629267 -1.557466 -0.587357 14 6 0 -1.387582 -2.456456 1.264707 15 1 0 -0.810592 -2.562169 2.165070 16 1 0 -2.274298 -3.057232 1.194267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073387 1.824823 0.000000 4 C 1.316108 2.092307 2.091861 0.000000 5 H 2.072857 3.042286 2.416515 1.077028 0.000000 6 C 2.504637 2.762173 3.485939 1.508871 2.199456 7 H 3.218046 3.537675 4.120318 2.135254 2.522491 8 H 2.638442 2.449551 3.709257 2.141464 3.076308 9 C 3.545050 3.833159 4.422306 2.528644 2.870806 10 H 3.470993 3.648016 4.285741 2.768064 3.214259 11 H 3.892410 4.427279 4.599237 2.725535 2.636217 12 C 4.848639 4.947932 5.807141 3.863381 4.247329 13 H 5.351924 5.522695 6.301385 4.247329 4.507865 14 C 5.642539 5.552407 6.619297 4.848639 5.351924 15 H 5.552407 5.374669 6.483569 4.947932 5.522695 16 H 6.619297 6.483569 7.620788 5.807141 6.301385 6 7 8 9 10 6 C 0.000000 7 H 1.086887 0.000000 8 H 1.083602 1.752437 0.000000 9 C 1.552426 2.162681 2.163202 0.000000 10 H 2.163202 3.049707 2.484518 1.083602 0.000000 11 H 2.162681 2.508226 3.049707 1.086887 1.752437 12 C 2.528644 2.725535 2.768064 1.508871 2.141464 13 H 2.870806 2.636217 3.214259 2.199456 3.076308 14 C 3.545050 3.892410 3.470993 2.504637 2.638442 15 H 3.833159 4.427279 3.648016 2.762173 2.449551 16 H 4.422306 4.599237 4.285741 3.485939 3.709257 11 12 13 14 15 11 H 0.000000 12 C 2.135254 0.000000 13 H 2.522491 1.077028 0.000000 14 C 3.218046 1.316108 2.072857 0.000000 15 H 3.537675 2.092307 3.042286 1.074591 0.000000 16 H 4.120318 2.091861 2.416515 1.073387 1.824823 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 -0.051644 2.820797 0.617532 2 1 0 -0.602414 2.618944 1.517895 3 1 0 0.407295 3.788563 0.547092 4 6 0 0.051644 1.931000 -0.346694 5 1 0 0.612981 2.168978 -1.234532 6 6 0 -0.549961 0.547768 -0.308872 7 1 0 -1.187520 0.403230 -1.177176 8 1 0 -1.165665 0.429455 0.574928 9 6 0 0.549961 -0.547768 -0.308872 10 1 0 1.165665 -0.429455 0.574928 11 1 0 1.187520 -0.403230 -1.177176 12 6 0 -0.051644 -1.931000 -0.346694 13 1 0 -0.612981 -2.168978 -1.234532 14 6 0 0.051644 -2.820797 0.617532 15 1 0 0.602414 -2.618944 1.517895 16 1 0 -0.407295 -3.788563 0.547092 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4132833 1.4220542 1.3775057 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 213.2953055538 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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp Part One\trailconformer_two_anti1conformer.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (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) = -231.692602360 A.U. after 9 cycles NFock= 9 Conv=0.19D-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 0.000010559 -0.000010868 0.000020955 2 1 -0.000011285 0.000008663 -0.000007739 3 1 0.000000080 -0.000005096 -0.000006496 4 6 -0.000017175 -0.000009414 -0.000019513 5 1 0.000003853 0.000008421 -0.000005009 6 6 0.000010582 0.000013334 0.000005996 7 1 0.000007268 0.000003827 0.000002274 8 1 -0.000010739 -0.000001257 0.000009532 9 6 -0.000010582 -0.000013334 0.000005996 10 1 0.000010739 0.000001257 0.000009532 11 1 -0.000007268 -0.000003827 0.000002274 12 6 0.000017175 0.000009414 -0.000019513 13 1 -0.000003853 -0.000008421 -0.000005009 14 6 -0.000010559 0.000010868 0.000020955 15 1 0.000011285 -0.000008663 -0.000007739 16 1 -0.000000080 0.000005096 -0.000006496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020955 RMS 0.000010166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015725 RMS 0.000006516 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 1 2 3 4 5 6 DE= -6.77D-07 DEPred=-8.03D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 1.59D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00294 0.01260 0.01722 Eigenvalues --- 0.02681 0.02681 0.02897 0.04087 0.04089 Eigenvalues --- 0.04395 0.05189 0.05368 0.08966 0.09247 Eigenvalues --- 0.12543 0.12624 0.14599 0.15989 0.15998 Eigenvalues --- 0.16000 0.16000 0.16097 0.20279 0.21955 Eigenvalues --- 0.22000 0.23143 0.27482 0.28519 0.29454 Eigenvalues --- 0.36829 0.37181 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37393 Eigenvalues --- 0.53930 0.62163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.78206133D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82816 0.12443 0.02597 0.02144 Iteration 1 RMS(Cart)= 0.00016692 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 3.47D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R3 2.48708 0.00000 0.00001 0.00000 0.00000 2.48709 R4 2.03529 0.00001 0.00001 0.00001 0.00001 2.03530 R5 2.85135 -0.00002 0.00001 -0.00006 -0.00005 2.85131 R6 2.05392 -0.00001 0.00001 -0.00002 -0.00001 2.05391 R7 2.04771 0.00001 0.00000 0.00003 0.00003 2.04774 R8 2.93366 0.00001 0.00001 0.00000 0.00002 2.93368 R9 2.04771 0.00001 0.00000 0.00003 0.00003 2.04774 R10 2.05392 -0.00001 0.00001 -0.00002 -0.00001 2.05391 R11 2.85135 -0.00002 0.00001 -0.00006 -0.00005 2.85131 R12 2.03529 0.00001 0.00001 0.00001 0.00001 2.03530 R13 2.48708 0.00000 0.00001 0.00000 0.00000 2.48709 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 A1 2.03028 0.00001 -0.00004 0.00009 0.00005 2.03032 A2 2.12595 0.00000 0.00001 -0.00002 0.00000 2.12595 A3 2.12695 -0.00001 0.00003 -0.00007 -0.00004 2.12690 A4 2.08916 0.00000 0.00004 -0.00005 -0.00001 2.08915 A5 2.17746 -0.00001 -0.00002 -0.00002 -0.00004 2.17742 A6 2.01643 0.00001 -0.00002 0.00007 0.00005 2.01648 A7 1.91321 -0.00001 -0.00005 -0.00001 -0.00006 1.91315 A8 1.92526 0.00001 0.00003 0.00003 0.00007 1.92533 A9 1.94382 0.00000 -0.00001 0.00000 -0.00002 1.94381 A10 1.87944 0.00000 0.00001 0.00000 0.00001 1.87945 A11 1.89839 0.00000 -0.00004 0.00003 0.00000 1.89839 A12 1.90237 0.00000 0.00006 -0.00006 0.00000 1.90237 A13 1.90237 0.00000 0.00006 -0.00006 0.00000 1.90237 A14 1.89839 0.00000 -0.00004 0.00003 0.00000 1.89839 A15 1.94382 0.00000 -0.00001 0.00000 -0.00002 1.94381 A16 1.87944 0.00000 0.00001 0.00000 0.00001 1.87945 A17 1.92526 0.00001 0.00003 0.00003 0.00007 1.92533 A18 1.91321 -0.00001 -0.00005 -0.00001 -0.00006 1.91315 A19 2.01643 0.00001 -0.00002 0.00007 0.00005 2.01648 A20 2.17746 -0.00001 -0.00002 -0.00002 -0.00004 2.17742 A21 2.08916 0.00000 0.00004 -0.00005 -0.00001 2.08915 A22 2.12595 0.00000 0.00001 -0.00002 0.00000 2.12595 A23 2.12695 -0.00001 0.00003 -0.00007 -0.00004 2.12690 A24 2.03028 0.00001 -0.00004 0.00009 0.00005 2.03032 D1 -3.14062 -0.00001 -0.00012 -0.00020 -0.00032 -3.14094 D2 -0.01760 -0.00001 -0.00007 -0.00036 -0.00044 -0.01803 D3 0.00366 0.00000 -0.00002 0.00003 0.00002 0.00368 D4 3.12668 0.00000 0.00003 -0.00013 -0.00010 3.12658 D5 2.17202 0.00000 -0.00020 0.00019 0.00000 2.17202 D6 0.10537 0.00000 -0.00020 0.00017 -0.00002 0.10535 D7 -2.00945 0.00000 -0.00029 0.00023 -0.00006 -2.00951 D8 -0.98745 0.00000 -0.00015 0.00004 -0.00011 -0.98756 D9 -3.05410 0.00000 -0.00015 0.00002 -0.00013 -3.05423 D10 1.11427 0.00000 -0.00024 0.00007 -0.00017 1.11410 D11 1.06730 0.00000 0.00024 -0.00023 0.00001 1.06731 D12 -0.97733 0.00000 0.00021 -0.00022 -0.00001 -0.97734 D13 -3.08775 0.00001 0.00031 -0.00023 0.00008 -3.08767 D14 -3.10546 0.00000 0.00014 -0.00022 -0.00008 -3.10555 D15 1.13308 0.00000 0.00011 -0.00021 -0.00010 1.13298 D16 -0.97733 0.00000 0.00021 -0.00022 -0.00001 -0.97734 D17 -1.06083 0.00000 0.00016 -0.00023 -0.00007 -1.06089 D18 -3.10546 0.00000 0.00014 -0.00022 -0.00008 -3.10555 D19 1.06730 0.00000 0.00024 -0.00023 0.00001 1.06731 D20 1.11427 0.00000 -0.00024 0.00007 -0.00017 1.11410 D21 -2.00945 0.00000 -0.00029 0.00023 -0.00006 -2.00951 D22 -3.05410 0.00000 -0.00015 0.00002 -0.00013 -3.05423 D23 0.10537 0.00000 -0.00020 0.00017 -0.00002 0.10535 D24 -0.98745 0.00000 -0.00015 0.00004 -0.00011 -0.98756 D25 2.17202 0.00000 -0.00020 0.00019 0.00000 2.17202 D26 -0.01760 -0.00001 -0.00007 -0.00036 -0.00044 -0.01803 D27 3.12668 0.00000 0.00003 -0.00013 -0.00010 3.12658 D28 -3.14062 -0.00001 -0.00012 -0.00020 -0.00032 -3.14094 D29 0.00366 0.00000 -0.00002 0.00003 0.00002 0.00368 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.723848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3264 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8082 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8652 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7594 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5329 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6191 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3092 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3729 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6838 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7697 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9977 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9977 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7697 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3729 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6838 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3092 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6191 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5329 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7594 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8082 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8652 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3264 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9441 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0082 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2096 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1455 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.4477 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.0371 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.133 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.5766 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.9872 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8427 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.152 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.9971 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9151 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.93 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.9209 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.9971 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -60.7808 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.93 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 61.152 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8427 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.133 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.9872 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0371 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.5766 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.4477 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0082 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1455 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9441 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387582 2.456456 1.264707 2 1 0 0.810592 2.562169 2.165070 3 1 0 2.274298 3.057232 1.194267 4 6 0 1.024833 1.637420 0.300481 5 1 0 1.629267 1.557466 -0.587357 6 6 0 -0.195722 0.751132 0.338303 7 1 0 -0.818386 0.950286 -0.530001 8 1 0 -0.786243 0.961784 1.222103 9 6 0 0.195722 -0.751132 0.338303 10 1 0 0.786243 -0.961784 1.222103 11 1 0 0.818386 -0.950286 -0.530001 12 6 0 -1.024833 -1.637420 0.300481 13 1 0 -1.629267 -1.557466 -0.587357 14 6 0 -1.387582 -2.456456 1.264707 15 1 0 -0.810592 -2.562169 2.165070 16 1 0 -2.274298 -3.057232 1.194267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073387 1.824823 0.000000 4 C 1.316108 2.092307 2.091861 0.000000 5 H 2.072857 3.042286 2.416515 1.077028 0.000000 6 C 2.504637 2.762173 3.485939 1.508871 2.199456 7 H 3.218046 3.537675 4.120318 2.135254 2.522491 8 H 2.638442 2.449551 3.709257 2.141464 3.076308 9 C 3.545050 3.833159 4.422306 2.528644 2.870806 10 H 3.470993 3.648016 4.285741 2.768064 3.214259 11 H 3.892410 4.427279 4.599237 2.725535 2.636217 12 C 4.848639 4.947932 5.807141 3.863381 4.247329 13 H 5.351924 5.522695 6.301385 4.247329 4.507865 14 C 5.642539 5.552407 6.619297 4.848639 5.351924 15 H 5.552407 5.374669 6.483569 4.947932 5.522695 16 H 6.619297 6.483569 7.620788 5.807141 6.301385 6 7 8 9 10 6 C 0.000000 7 H 1.086887 0.000000 8 H 1.083602 1.752437 0.000000 9 C 1.552426 2.162681 2.163202 0.000000 10 H 2.163202 3.049707 2.484518 1.083602 0.000000 11 H 2.162681 2.508226 3.049707 1.086887 1.752437 12 C 2.528644 2.725535 2.768064 1.508871 2.141464 13 H 2.870806 2.636217 3.214259 2.199456 3.076308 14 C 3.545050 3.892410 3.470993 2.504637 2.638442 15 H 3.833159 4.427279 3.648016 2.762173 2.449551 16 H 4.422306 4.599237 4.285741 3.485939 3.709257 11 12 13 14 15 11 H 0.000000 12 C 2.135254 0.000000 13 H 2.522491 1.077028 0.000000 14 C 3.218046 1.316108 2.072857 0.000000 15 H 3.537675 2.092307 3.042286 1.074591 0.000000 16 H 4.120318 2.091861 2.416515 1.073387 1.824823 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 -0.051644 2.820797 0.617532 2 1 0 -0.602414 2.618944 1.517895 3 1 0 0.407295 3.788563 0.547092 4 6 0 0.051644 1.931000 -0.346694 5 1 0 0.612981 2.168978 -1.234532 6 6 0 -0.549961 0.547768 -0.308872 7 1 0 -1.187520 0.403230 -1.177176 8 1 0 -1.165665 0.429455 0.574928 9 6 0 0.549961 -0.547768 -0.308872 10 1 0 1.165665 -0.429455 0.574928 11 1 0 1.187520 -0.403230 -1.177176 12 6 0 -0.051644 -1.931000 -0.346694 13 1 0 -0.612981 -2.168978 -1.234532 14 6 0 0.051644 -2.820797 0.617532 15 1 0 0.602414 -2.618944 1.517895 16 1 0 -0.407295 -3.788563 0.547092 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4132833 1.4220542 1.3775057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59554 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19668 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33671 0.35885 0.36286 0.36850 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43975 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60498 0.60505 0.86229 0.89316 0.93989 Alpha virt. eigenvalues -- 0.94997 0.97507 0.99923 1.01451 1.02000 Alpha virt. eigenvalues -- 1.08620 1.10571 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16558 1.19382 1.28795 1.31661 1.34269 Alpha virt. eigenvalues -- 1.36629 1.38631 1.39103 1.41124 1.41351 Alpha virt. eigenvalues -- 1.45483 1.47147 1.62021 1.64186 1.73403 Alpha virt. eigenvalues -- 1.73432 1.79838 1.99835 2.14840 2.23390 Alpha virt. eigenvalues -- 2.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194343 0.399767 0.396080 0.545302 -0.040749 -0.079754 2 H 0.399767 0.468210 -0.021618 -0.054732 0.002314 -0.001870 3 H 0.396080 -0.021618 0.466460 -0.051320 -0.002133 0.002630 4 C 0.545302 -0.054732 -0.051320 5.269449 0.397882 0.272587 5 H -0.040749 0.002314 -0.002133 0.397882 0.460082 -0.040300 6 C -0.079754 -0.001870 0.002630 0.272587 -0.040300 5.464855 7 H 0.000965 0.000057 -0.000062 -0.048095 -0.000488 0.385500 8 H 0.001736 0.002200 0.000057 -0.047382 0.002134 0.389214 9 C 0.000820 0.000055 -0.000068 -0.081847 -0.000068 0.233672 10 H 0.000842 0.000055 -0.000009 0.000413 0.000191 -0.042665 11 H 0.000192 0.000004 0.000000 0.000340 0.001576 -0.050090 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081847 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000068 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000820 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000965 0.001736 0.000820 0.000842 0.000192 -0.000035 2 H 0.000057 0.002200 0.000055 0.000055 0.000004 -0.000002 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 C -0.048095 -0.047382 -0.081847 0.000413 0.000340 0.004569 5 H -0.000488 0.002134 -0.000068 0.000191 0.001576 -0.000063 6 C 0.385500 0.389214 0.233672 -0.042665 -0.050090 -0.081847 7 H 0.512164 -0.022516 -0.050090 0.003074 -0.000966 0.000340 8 H -0.022516 0.488040 -0.042665 -0.001120 0.003074 0.000413 9 C -0.050090 -0.042665 5.464855 0.389214 0.385500 0.272587 10 H 0.003074 -0.001120 0.389214 0.488040 -0.022516 -0.047382 11 H -0.000966 0.003074 0.385500 -0.022516 0.512164 -0.048095 12 C 0.000340 0.000413 0.272587 -0.047382 -0.048095 5.269449 13 H 0.001576 0.000191 -0.040300 0.002134 -0.000488 0.397882 14 C 0.000192 0.000842 -0.079754 0.001736 0.000965 0.545302 15 H 0.000004 0.000055 -0.001870 0.002200 0.000057 -0.054732 16 H 0.000000 -0.000009 0.002630 0.000057 -0.000062 -0.051320 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000068 0.000820 0.000055 -0.000068 7 H 0.001576 0.000192 0.000004 0.000000 8 H 0.000191 0.000842 0.000055 -0.000009 9 C -0.040300 -0.079754 -0.001870 0.002630 10 H 0.002134 0.001736 0.002200 0.000057 11 H -0.000488 0.000965 0.000057 -0.000062 12 C 0.397882 0.545302 -0.054732 -0.051320 13 H 0.460082 -0.040749 0.002314 -0.002133 14 C -0.040749 5.194343 0.399767 0.396080 15 H 0.002314 0.399767 0.468210 -0.021618 16 H -0.002133 0.396080 -0.021618 0.466460 Mulliken charges: 1 1 C -0.419510 2 H 0.205561 3 H 0.209982 4 C -0.207065 5 H 0.219620 6 C -0.452669 7 H 0.218344 8 H 0.225736 9 C -0.452669 10 H 0.225736 11 H 0.218344 12 C -0.207065 13 H 0.219620 14 C -0.419510 15 H 0.205561 16 H 0.209982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003966 4 C 0.012556 6 C -0.008589 9 C -0.008589 12 C 0.012556 14 C -0.003966 Electronic spatial extent (au): = 894.9504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2020 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7762 YY= -39.1231 ZZ= -37.1299 XY= 1.8405 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7665 YY= -0.1134 ZZ= 1.8798 XY= 1.8405 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0802 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5311 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6157 XYZ= -5.1216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3746 YYYY= -982.8302 ZZZZ= -120.6583 XXXY= 10.8342 XXXZ= 0.0000 YYYX= 48.9489 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2078 XXZZ= -33.6306 YYZZ= -185.2643 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9540 N-N= 2.132953055538D+02 E-N=-9.647711838339D+02 KE= 2.312828342884D+02 Symmetry A KE= 1.169397956069D+02 Symmetry B KE= 1.143430386816D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RHF|3-21G|C6H10|OI513|08-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.3875818225,2.4564563962,1.2647070243|H,0.810592428 4,2.5621685883,2.1650697443|H,2.274297988,3.0572323274,1.1942670992|C, 1.0248329025,1.6374204414,0.3004806555|H,1.6292668663,1.5574664736,-0. 5873567556|C,-0.1957221417,0.7511323099,0.3383028958|H,-0.8183860101,0 .9502858242,-0.5300009334|H,-0.7862429324,0.9617842097,1.2221034299|C, 0.1957221417,-0.7511323099,0.3383028958|H,0.7862429324,-0.9617842097,1 .2221034299|H,0.8183860101,-0.9502858242,-0.5300009334|C,-1.0248329025 ,-1.6374204414,0.3004806555|H,-1.6292668663,-1.5574664736,-0.587356755 6|C,-1.3875818225,-2.4564563962,1.2647070243|H,-0.8105924284,-2.562168 5883,2.1650697443|H,-2.274297988,-3.0572323274,1.1942670992||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=1.933e-009|RMSF=1.017e- 005|Dipole=0.,0.,-0.0794566|Quadrupole=0.2004573,-1.5980491,1.3975919, 1.2005449,0.,0.|PG=C02 [X(C6H10)]||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 09:45:52 2015.