Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2564. 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-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)i)step44minimizatoin.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- f)i)step44minimizatoin ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73086 -1.08958 0.26215 H -1.20686 -2.01762 -0.04317 H -0.72635 -1.06612 1.34677 C -1.51892 0.07697 -0.2781 H -1.61461 0.10959 -1.3507 C -2.06644 1.02301 0.45446 H -1.98765 1.02799 1.52652 H -2.61346 1.8347 0.01404 C 2.06686 1.02216 -0.45444 H 2.61423 1.83361 -0.01401 H 1.98808 1.02719 -1.5265 C 1.51896 0.07633 0.2781 H 1.61466 0.1089 1.3507 C 0.73041 -1.08988 -0.26217 H 0.72591 -1.0664 -1.34679 H 1.20602 -2.01812 0.04313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(1,14) 1.5525 estimate D2E/DX2 ! ! R5 R(4,5) 1.0774 estimate D2E/DX2 ! ! R6 R(4,6) 1.3158 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.075 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.0774 estimate D2E/DX2 ! ! R13 R(12,14) 1.5079 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5274 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3342 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.4944 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0986 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.4958 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.7813 estimate D2E/DX2 ! ! A7 A(1,4,5) 115.2485 estimate D2E/DX2 ! ! A8 A(1,4,6) 125.0448 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.7052 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.8742 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.8253 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3001 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8254 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8742 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.7052 estimate D2E/DX2 ! ! A17 A(9,12,14) 125.0447 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.2485 estimate D2E/DX2 ! ! A19 A(1,14,12) 111.7813 estimate D2E/DX2 ! ! A20 A(1,14,15) 109.4957 estimate D2E/DX2 ! ! A21 A(1,14,16) 108.4943 estimate D2E/DX2 ! ! A22 A(12,14,15) 110.0986 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.3342 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5275 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -59.4375 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 121.0116 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -177.3581 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 3.091 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 60.7094 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -118.8415 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -172.1757 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 65.5459 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -51.5382 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -55.0916 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -177.37 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 65.5459 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 67.1867 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -55.0917 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -172.1758 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.1006 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 179.6645 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -179.633 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 0.1321 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 0.1322 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 179.6645 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -179.633 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -0.1007 estimate D2E/DX2 ! ! D24 D(9,12,14,1) -118.8415 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 3.091 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 121.0117 estimate D2E/DX2 ! ! D27 D(13,12,14,1) 60.7094 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -177.3582 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -59.4375 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730862 -1.089581 0.262150 2 1 0 -1.206855 -2.017619 -0.043168 3 1 0 -0.726351 -1.066122 1.346774 4 6 0 -1.518923 0.076967 -0.278095 5 1 0 -1.614612 0.109594 -1.350701 6 6 0 -2.066435 1.023010 0.454459 7 1 0 -1.987653 1.027987 1.526515 8 1 0 -2.613464 1.834695 0.014038 9 6 0 2.066860 1.022159 -0.454441 10 1 0 2.614227 1.833609 -0.014006 11 1 0 1.988081 1.027188 -1.526497 12 6 0 1.518955 0.076330 0.278097 13 1 0 1.614657 0.108899 1.350703 14 6 0 0.730409 -1.089880 -0.262170 15 1 0 0.725907 -1.066400 -1.346793 16 1 0 1.206016 -2.018122 0.043133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751619 0.000000 4 C 1.507892 2.130697 2.138930 0.000000 5 H 2.195523 2.530009 3.073709 1.077360 0.000000 6 C 2.506747 3.198740 2.637522 1.315828 2.072939 7 H 2.768075 3.514152 2.451221 2.093027 3.043185 8 H 3.486709 4.101481 3.708385 2.091165 2.415821 9 C 3.577736 4.486269 3.925216 3.712455 3.897344 10 H 4.450946 5.425263 4.628134 4.498718 4.758367 11 H 3.882347 4.656042 4.472781 3.841940 3.721865 12 C 2.534024 3.452227 2.736543 3.088374 3.531760 13 H 2.850046 3.798142 2.619353 3.531760 4.210197 14 C 1.552490 2.159086 2.170579 2.534024 2.850046 15 H 2.170578 2.517901 3.060124 2.736543 2.619352 16 H 2.159086 2.414414 2.517901 3.452228 3.798143 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073333 1.824830 0.000000 9 C 4.232048 4.512571 4.773376 0.000000 10 H 4.773377 4.919302 5.227766 1.073333 0.000000 11 H 4.512572 5.012718 4.919302 1.074958 1.824829 12 C 3.712456 3.841939 4.498718 1.315828 2.091166 13 H 3.897344 3.721864 4.758367 2.072939 2.415822 14 C 3.577736 3.882347 4.450946 2.506747 3.486710 15 H 3.925216 4.472780 4.628133 2.637523 3.708386 16 H 4.486269 4.656042 5.425262 3.198741 4.101482 11 12 13 14 15 11 H 0.000000 12 C 2.093029 0.000000 13 H 3.043186 1.077359 0.000000 14 C 2.768075 1.507892 2.195524 0.000000 15 H 2.451222 2.138931 3.073709 1.084886 0.000000 16 H 3.514154 2.130697 2.530009 1.086759 1.751620 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 0.389455 0.671477 1.087290 2 1 0 0.174825 1.194481 2.015430 3 1 0 1.455533 0.471712 1.063821 4 6 0 0.000000 1.544187 -0.079089 5 1 0 -1.037835 1.831486 -0.111687 6 6 0 0.819206 1.951015 -1.025025 7 1 0 1.859546 1.680453 -1.030028 8 1 0 0.484525 2.568583 -1.836592 9 6 0 -0.819206 -1.951015 -1.025025 10 1 0 -0.484525 -2.568583 -1.836592 11 1 0 -1.859546 -1.680453 -1.030028 12 6 0 0.000000 -1.544187 -0.079089 13 1 0 1.037835 -1.831486 -0.111687 14 6 0 -0.389455 -0.671477 1.087290 15 1 0 -1.455533 -0.471712 1.063821 16 1 0 -0.174825 -1.194481 2.015430 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5329202 2.2747068 1.8233367 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 219.2348264605 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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (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) = -231.691579035 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27657 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459645 0.387636 0.391173 0.268842 -0.041344 -0.078619 2 H 0.387636 0.504487 -0.023300 -0.048455 -0.000441 0.000914 3 H 0.391173 -0.023300 0.500307 -0.049951 0.002264 0.001887 4 C 0.268842 -0.048455 -0.049951 5.267893 0.398271 0.548313 5 H -0.041344 -0.000441 0.002264 0.398271 0.462422 -0.040426 6 C -0.078619 0.000914 0.001887 0.548313 -0.040426 5.185864 7 H -0.002003 0.000067 0.002350 -0.054759 0.002328 0.399826 8 H 0.002621 -0.000063 0.000054 -0.051179 -0.002170 0.396278 9 C 0.000742 -0.000048 0.000117 0.000818 0.000025 -0.000011 10 H -0.000071 0.000001 0.000000 0.000007 0.000000 0.000009 11 H -0.000006 0.000000 0.000006 0.000060 0.000032 0.000002 12 C -0.091707 0.003914 -0.001501 0.001076 0.000144 0.000818 13 H -0.000211 -0.000032 0.001932 0.000144 0.000013 0.000025 14 C 0.246647 -0.044729 -0.041275 -0.091707 -0.000211 0.000742 15 H -0.041275 -0.000989 0.002894 -0.001501 0.001932 0.000117 16 H -0.044729 -0.001539 -0.000989 0.003914 -0.000032 -0.000048 7 8 9 10 11 12 1 C -0.002003 0.002621 0.000742 -0.000071 -0.000006 -0.091707 2 H 0.000067 -0.000063 -0.000048 0.000001 0.000000 0.003914 3 H 0.002350 0.000054 0.000117 0.000000 0.000006 -0.001501 4 C -0.054759 -0.051179 0.000818 0.000007 0.000060 0.001076 5 H 0.002328 -0.002170 0.000025 0.000000 0.000032 0.000144 6 C 0.399826 0.396278 -0.000011 0.000009 0.000002 0.000818 7 H 0.471517 -0.021811 0.000002 0.000000 0.000000 0.000060 8 H -0.021811 0.467698 0.000009 0.000000 0.000000 0.000007 9 C 0.000002 0.000009 5.185864 0.396278 0.399826 0.548313 10 H 0.000000 0.000000 0.396278 0.467698 -0.021811 -0.051179 11 H 0.000000 0.000000 0.399826 -0.021811 0.471517 -0.054759 12 C 0.000060 0.000007 0.548313 -0.051179 -0.054759 5.267893 13 H 0.000032 0.000000 -0.040426 -0.002170 0.002328 0.398271 14 C -0.000006 -0.000071 -0.078619 0.002621 -0.002003 0.268842 15 H 0.000006 0.000000 0.001887 0.000054 0.002350 -0.049951 16 H 0.000000 0.000001 0.000914 -0.000063 0.000067 -0.048455 13 14 15 16 1 C -0.000211 0.246647 -0.041275 -0.044729 2 H -0.000032 -0.044729 -0.000989 -0.001539 3 H 0.001932 -0.041275 0.002894 -0.000989 4 C 0.000144 -0.091707 -0.001501 0.003914 5 H 0.000013 -0.000211 0.001932 -0.000032 6 C 0.000025 0.000742 0.000117 -0.000048 7 H 0.000032 -0.000006 0.000006 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.040426 -0.078619 0.001887 0.000914 10 H -0.002170 0.002621 0.000054 -0.000063 11 H 0.002328 -0.002003 0.002350 0.000067 12 C 0.398271 0.268842 -0.049951 -0.048455 13 H 0.462422 -0.041344 0.002264 -0.000441 14 C -0.041344 5.459645 0.391173 0.387636 15 H 0.002264 0.391173 0.500307 -0.023300 16 H -0.000441 0.387636 -0.023300 0.504487 Mulliken charges: 1 1 C -0.457341 2 H 0.222577 3 H 0.214033 4 C -0.191787 5 H 0.217193 6 C -0.415692 7 H 0.202392 8 H 0.208625 9 C -0.415692 10 H 0.208625 11 H 0.202392 12 C -0.191787 13 H 0.217193 14 C -0.457341 15 H 0.214033 16 H 0.222577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025406 6 C -0.004675 9 C -0.004675 12 C 0.025406 14 C -0.020731 Electronic spatial extent (au): = 723.7153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7110 YY= -41.5575 ZZ= -38.1962 XY= -1.5456 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1106 YY= -2.7359 ZZ= 0.6253 XY= -1.5456 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8845 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6190 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.0395 XYZ= -2.0232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.8176 YYYY= -632.4403 ZZZZ= -258.7906 XXXY= -72.9624 XXXZ= 0.0000 YYYX= -92.1177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.1490 XXZZ= -69.3218 YYZZ= -125.4289 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.9417 N-N= 2.192348264605D+02 E-N=-9.767309232364D+02 KE= 2.312753298265D+02 Symmetry A KE= 1.166859326172D+02 Symmetry B KE= 1.145893972093D+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 -0.000017034 0.000000413 -0.000030985 2 1 0.000014879 0.000029411 -0.000000673 3 1 -0.000009069 -0.000001660 -0.000039701 4 6 -0.000154732 0.000370235 0.000099135 5 1 0.000028153 0.000063954 0.000328670 6 6 -0.000026954 -0.000378577 0.000027258 7 1 -0.000039597 -0.000076124 -0.000340090 8 1 -0.000012631 -0.000007607 0.000029011 9 6 0.000026797 -0.000378588 -0.000027264 10 1 0.000012628 -0.000007612 -0.000029011 11 1 0.000039566 -0.000076146 0.000340088 12 6 0.000154886 0.000370172 -0.000099128 13 1 -0.000028126 0.000063972 -0.000328669 14 6 0.000017034 0.000000405 0.000030985 15 1 0.000009068 -0.000001665 0.000039701 16 1 -0.000014867 0.000029417 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378588 RMS 0.000152291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771659 RMS 0.000213682 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27441 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62982 0.62982 RFO step: Lambda=-5.22082237D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02648197 RMS(Int)= 0.00022552 Iteration 2 RMS(Cart)= 0.00033026 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 9.81D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R2 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R5 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R6 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R7 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R10 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R14 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R15 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05359 A1 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A2 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A3 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A4 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A5 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A6 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A7 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A8 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A9 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A10 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A14 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A15 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A16 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A17 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A18 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A20 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A21 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -1.03738 -0.00011 0.00000 -0.01635 -0.01635 -1.05373 D2 2.11205 -0.00022 0.00000 -0.02265 -0.02265 2.08940 D3 -3.09548 0.00005 0.00000 -0.01450 -0.01450 -3.10998 D4 0.05395 -0.00006 0.00000 -0.02079 -0.02079 0.03315 D5 1.05958 -0.00016 0.00000 -0.01755 -0.01755 1.04203 D6 -2.07418 -0.00027 0.00000 -0.02385 -0.02385 -2.09802 D7 -3.00503 0.00003 0.00000 -0.01552 -0.01552 -3.02055 D8 1.14399 -0.00006 0.00000 -0.01773 -0.01773 1.12626 D9 -0.89951 0.00006 0.00000 -0.01596 -0.01596 -0.91547 D10 -0.96153 -0.00009 0.00000 -0.01729 -0.01729 -0.97882 D11 -3.09569 -0.00018 0.00000 -0.01949 -0.01949 -3.11518 D12 1.14399 -0.00006 0.00000 -0.01773 -0.01773 1.12626 D13 1.17263 -0.00001 0.00000 -0.01508 -0.01508 1.15755 D14 -0.96153 -0.00009 0.00000 -0.01729 -0.01729 -0.97882 D15 -3.00503 0.00003 0.00000 -0.01552 -0.01552 -3.02055 D16 -0.00176 0.00001 0.00000 0.00187 0.00187 0.00012 D17 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 D18 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D19 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D20 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D21 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 D22 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D23 -0.00176 0.00001 0.00000 0.00187 0.00187 0.00012 D24 -2.07418 -0.00027 0.00000 -0.02385 -0.02385 -2.09802 D25 0.05395 -0.00006 0.00000 -0.02079 -0.02079 0.03315 D26 2.11205 -0.00022 0.00000 -0.02265 -0.02265 2.08940 D27 1.05958 -0.00016 0.00000 -0.01755 -0.01755 1.04203 D28 -3.09548 0.00005 0.00000 -0.01450 -0.01450 -3.10998 D29 -1.03738 -0.00011 0.00000 -0.01635 -0.01635 -1.05373 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082474 0.001800 NO RMS Displacement 0.026420 0.001200 NO Predicted change in Energy=-2.630012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732069 -1.083443 0.259418 2 1 0 -1.207145 -2.008568 -0.055839 3 1 0 -0.732446 -1.069953 1.344162 4 6 0 -1.519817 0.087145 -0.272644 5 1 0 -1.599617 0.138252 -1.345349 6 6 0 -2.090339 1.012548 0.467981 7 1 0 -2.031296 0.996197 1.540696 8 1 0 -2.638812 1.826769 0.034126 9 6 0 2.090760 1.011687 -0.467963 10 1 0 2.639571 1.825673 -0.034093 11 1 0 2.031710 0.995380 -1.540678 12 6 0 1.519853 0.086509 0.272646 13 1 0 1.599675 0.137563 1.345352 14 6 0 0.731619 -1.083742 -0.259437 15 1 0 0.732001 -1.070234 -1.344180 16 1 0 1.206309 -2.009070 0.055804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086711 0.000000 3 H 1.084828 1.751096 0.000000 4 C 1.507950 2.129972 2.138432 0.000000 5 H 2.195553 2.534898 3.073307 1.076882 0.000000 6 C 2.506306 3.190856 2.635977 1.315443 2.072044 7 H 2.766689 3.500966 2.448390 2.091934 3.041656 8 H 3.486511 4.094823 3.706943 2.091064 2.415360 9 C 3.589849 4.490875 3.948102 3.732183 3.892503 10 H 4.462853 5.431307 4.653465 4.514409 4.747368 11 H 3.898760 4.660325 4.497606 3.878936 3.736223 12 C 2.537738 3.454528 2.749254 3.088193 3.514496 13 H 2.847304 3.800980 2.626192 3.514496 4.180352 14 C 1.552931 2.157674 2.171452 2.537738 2.847304 15 H 2.171452 2.510096 3.061338 2.749254 2.626192 16 H 2.157674 2.416035 2.510096 3.454528 3.800980 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 H 1.073317 1.824467 0.000000 9 C 4.284574 4.585444 4.825484 0.000000 10 H 4.825484 4.998499 5.278824 1.073317 0.000000 11 H 4.585444 5.099303 4.998499 1.074463 1.824467 12 C 3.732183 3.878936 4.514409 1.315443 2.091064 13 H 3.892503 3.736223 4.747368 2.072044 2.415360 14 C 3.589849 3.898760 4.462853 2.506306 3.486511 15 H 3.948102 4.497606 4.653465 2.635977 3.706943 16 H 4.490875 4.660325 5.431307 3.190856 4.094823 11 12 13 14 15 11 H 0.000000 12 C 2.091934 0.000000 13 H 3.041656 1.076882 0.000000 14 C 2.766689 1.507950 2.195553 0.000000 15 H 2.448390 2.138432 3.073307 1.084828 0.000000 16 H 3.500966 2.129972 2.534898 1.086711 1.751096 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 0.145396 0.762731 1.082424 2 1 0 -0.238249 1.184290 2.007650 3 1 0 1.217526 0.927673 1.068924 4 6 0 -0.500064 1.460879 -0.087996 5 1 0 -1.572461 1.377026 -0.139077 6 6 0 0.145396 2.137347 -1.013286 7 1 0 1.214653 2.241727 -0.996957 8 1 0 -0.366679 2.613817 -1.827390 9 6 0 -0.145396 -2.137347 -1.013286 10 1 0 0.366679 -2.613817 -1.827390 11 1 0 -1.214653 -2.241727 -0.996957 12 6 0 0.500064 -1.460879 -0.087996 13 1 0 1.572461 -1.377026 -0.139077 14 6 0 -0.145396 -0.762731 1.082424 15 1 0 -1.217526 -0.927673 1.068924 16 1 0 0.238249 -1.184290 2.007650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5985015 2.2416270 1.8083071 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 219.0086215868 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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)i)step44minimizatoin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986284 0.000000 0.000000 -0.165056 Ang= -19.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691618611 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000301245 0.000002076 -0.000120332 2 1 -0.000057741 -0.000066623 0.000017013 3 1 0.000114748 0.000047439 0.000024220 4 6 0.000057868 -0.000115053 -0.000127473 5 1 0.000208706 0.000138792 -0.000027377 6 6 -0.000224620 -0.000047070 0.000103627 7 1 0.000064618 0.000068246 0.000060686 8 1 -0.000017695 -0.000027898 0.000005501 9 6 0.000224600 -0.000047162 -0.000103628 10 1 0.000017683 -0.000027905 -0.000005501 11 1 -0.000064589 0.000068274 -0.000060684 12 6 -0.000057916 -0.000115031 0.000127471 13 1 -0.000208649 0.000138878 0.000027379 14 6 -0.000301244 0.000002199 0.000120332 15 1 -0.000114728 0.000047487 -0.000024220 16 1 0.000057714 -0.000066647 -0.000017014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301245 RMS 0.000112315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442863 RMS 0.000085202 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.96D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5662D-01 Trust test= 1.50D+00 RLast= 8.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09218 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23476 0.29577 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38609 Eigenvalues --- 0.62982 0.65782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81055257D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04676 -1.04676 Iteration 1 RMS(Cart)= 0.05553348 RMS(Int)= 0.00120434 Iteration 2 RMS(Cart)= 0.00165214 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 ClnCor: largest displacement from symmetrization is 3.41D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05396 R2 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.93461 -0.00044 0.00087 -0.00344 -0.00257 2.93204 R5 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R6 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R7 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R8 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R9 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R10 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R13 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R14 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R15 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05396 A1 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A2 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A3 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A4 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A5 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A6 1.95480 0.00003 0.00403 -0.00044 0.00359 1.95839 A7 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A8 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A9 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A13 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A14 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A15 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A16 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A17 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00403 -0.00044 0.00359 1.95839 A20 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A22 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A23 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 D1 -1.05373 -0.00009 -0.01711 -0.02970 -0.04681 -1.10054 D2 2.08940 -0.00008 -0.02370 -0.02644 -0.05014 2.03926 D3 -3.10998 -0.00013 -0.01518 -0.03096 -0.04613 3.12708 D4 0.03315 -0.00011 -0.02177 -0.02769 -0.04946 -0.01630 D5 1.04203 -0.00011 -0.01837 -0.02936 -0.04773 0.99430 D6 -2.09802 -0.00009 -0.02496 -0.02609 -0.05106 -2.14908 D7 -3.02055 -0.00003 -0.01625 -0.02408 -0.04032 -3.06088 D8 1.12626 -0.00001 -0.01856 -0.02273 -0.04129 1.08497 D9 -0.91547 0.00000 -0.01671 -0.02295 -0.03966 -0.95514 D10 -0.97882 -0.00004 -0.01809 -0.02386 -0.04195 -1.02077 D11 -3.11518 -0.00002 -0.02040 -0.02251 -0.04292 3.12508 D12 1.12626 -0.00001 -0.01856 -0.02273 -0.04129 1.08497 D13 1.15755 -0.00006 -0.01578 -0.02521 -0.04099 1.11656 D14 -0.97882 -0.00004 -0.01809 -0.02386 -0.04195 -1.02077 D15 -3.02055 -0.00003 -0.01625 -0.02408 -0.04032 -3.06088 D16 0.00012 0.00007 0.00196 0.00345 0.00541 0.00552 D17 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D18 -3.13987 0.00009 -0.00490 0.00685 0.00194 -3.13793 D19 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D20 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D21 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D22 -3.13987 0.00009 -0.00490 0.00685 0.00194 -3.13793 D23 0.00012 0.00007 0.00196 0.00345 0.00541 0.00552 D24 -2.09802 -0.00009 -0.02496 -0.02609 -0.05106 -2.14908 D25 0.03315 -0.00011 -0.02177 -0.02769 -0.04946 -0.01630 D26 2.08940 -0.00008 -0.02370 -0.02644 -0.05014 2.03926 D27 1.04203 -0.00011 -0.01837 -0.02936 -0.04773 0.99430 D28 -3.10998 -0.00013 -0.01518 -0.03096 -0.04613 3.12708 D29 -1.05373 -0.00009 -0.01711 -0.02970 -0.04681 -1.10054 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158666 0.001800 NO RMS Displacement 0.055261 0.001200 NO Predicted change in Energy=-3.699599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733501 -1.075143 0.253262 2 1 0 -1.209617 -1.992010 -0.084427 3 1 0 -0.742594 -1.083590 1.338042 4 6 0 -1.513373 0.109077 -0.259658 5 1 0 -1.548082 0.208698 -1.330995 6 6 0 -2.130314 0.990408 0.497245 7 1 0 -2.115259 0.925893 1.569415 8 1 0 -2.673604 1.815639 0.078057 9 6 0 2.130726 0.989531 -0.497227 10 1 0 2.674358 1.814529 -0.078025 11 1 0 2.115644 0.925042 -1.569399 12 6 0 1.513418 0.108443 0.259660 13 1 0 1.548168 0.208031 1.330998 14 6 0 0.733054 -1.075444 -0.253281 15 1 0 0.742144 -1.083875 -1.338061 16 1 0 1.208789 -1.992515 0.084392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086906 0.000000 3 H 1.084851 1.751216 0.000000 4 C 1.507868 2.130151 2.137569 0.000000 5 H 2.195828 2.551785 3.072877 1.076518 0.000000 6 C 2.505417 3.175034 2.633282 1.315394 2.071841 7 H 2.765079 3.474125 2.444538 2.091642 3.041124 8 H 3.485874 4.082628 3.704307 2.091062 2.415468 9 C 3.609697 4.496430 3.990239 3.756474 3.852076 10 H 4.480341 5.438294 4.698925 4.525334 4.688030 11 H 3.929435 4.666014 4.545034 3.943473 3.740704 12 C 2.539599 3.456186 2.770098 3.071019 3.451524 13 H 2.830913 3.801183 2.629815 3.451524 4.083255 14 C 1.551570 2.154664 2.170233 2.539599 2.830913 15 H 2.170233 2.491120 3.060388 2.770098 2.629815 16 H 2.154664 2.424291 2.491120 3.456186 3.801183 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.073261 1.824156 0.000000 9 C 4.375550 4.722653 4.908665 0.000000 10 H 4.908665 5.142389 5.350239 1.073261 0.000000 11 H 4.722653 5.268082 5.142389 1.074215 1.824156 12 C 3.756474 3.943473 4.525334 1.315394 2.091062 13 H 3.852076 3.740704 4.688030 2.071841 2.415468 14 C 3.609697 3.929435 4.480341 2.505417 3.485874 15 H 3.990239 4.545034 4.698925 2.633282 3.704307 16 H 4.496430 4.666014 5.438294 3.175034 4.082628 11 12 13 14 15 11 H 0.000000 12 C 2.091642 0.000000 13 H 3.041124 1.076518 0.000000 14 C 2.765079 1.507868 2.195828 0.000000 15 H 2.444538 2.137569 3.072877 1.084851 0.000000 16 H 3.474125 2.130151 2.551785 1.086906 1.751216 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 0.123371 0.765912 1.075882 2 1 0 -0.291137 1.176663 1.992851 3 1 0 1.190421 0.961453 1.084321 4 6 0 -0.516097 1.446179 -0.108172 5 1 0 -1.577441 1.296118 -0.207776 6 6 0 0.123371 2.184294 -0.989381 7 1 0 1.182156 2.353865 -0.924879 8 1 0 -0.383053 2.647553 -1.814495 9 6 0 -0.123371 -2.184294 -0.989381 10 1 0 0.383053 -2.647553 -1.814495 11 1 0 -1.182156 -2.353865 -0.924879 12 6 0 0.516097 -1.446179 -0.108172 13 1 0 1.577441 -1.296118 -0.207776 14 6 0 -0.123371 -0.765912 1.075882 15 1 0 -1.190421 -0.961453 1.084321 16 1 0 0.291137 -1.176663 1.992851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224454 2.1935214 1.7868458 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 218.7655686644 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)i)step44minimizatoin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008229 Ang= -0.94 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691659019 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000288777 -0.000158611 0.000043886 2 1 -0.000168248 -0.000020769 0.000145369 3 1 0.000027069 0.000038741 0.000059647 4 6 0.000169466 -0.000181092 -0.000190755 5 1 0.000112403 0.000087247 -0.000238428 6 6 -0.000082671 0.000240775 0.000003193 7 1 -0.000015635 0.000020870 0.000289165 8 1 -0.000050197 -0.000027220 -0.000027421 9 6 0.000082771 0.000240741 -0.000003189 10 1 0.000050186 -0.000027242 0.000027420 11 1 0.000015643 0.000020869 -0.000289165 12 6 -0.000169541 -0.000181025 0.000190752 13 1 -0.000112366 0.000087289 0.000238429 14 6 -0.000288842 -0.000158491 -0.000043889 15 1 -0.000027053 0.000038753 -0.000059647 16 1 0.000168240 -0.000020836 -0.000145370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289165 RMS 0.000143507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545683 RMS 0.000156743 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.04D-05 DEPred=-3.70D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2755D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24961 0.29947 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40101 Eigenvalues --- 0.62982 0.67099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.99348204D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14522 -0.37613 0.23091 Iteration 1 RMS(Cart)= 0.00839790 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 3.64D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 0.00005 0.00007 0.00003 0.00011 2.05406 R2 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R3 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R4 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R5 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R6 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R7 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R8 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R9 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R10 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R13 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R14 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R15 2.05396 0.00005 0.00007 0.00003 0.00011 2.05406 A1 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A2 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A3 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A4 1.91976 0.00018 0.00000 -0.00001 0.00000 1.91975 A5 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A6 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95687 A7 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A8 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A9 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A15 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A16 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A17 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95687 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A22 1.91976 0.00018 0.00000 -0.00001 0.00000 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -1.10054 -0.00008 -0.00302 -0.00974 -0.01276 -1.11331 D2 2.03926 -0.00004 -0.00205 -0.01074 -0.01279 2.02647 D3 3.12708 -0.00009 -0.00335 -0.00886 -0.01221 3.11486 D4 -0.01630 -0.00005 -0.00238 -0.00986 -0.01224 -0.02855 D5 0.99430 0.00001 -0.00288 -0.00882 -0.01170 0.98260 D6 -2.14908 0.00004 -0.00191 -0.00982 -0.01172 -2.16081 D7 -3.06088 -0.00003 -0.00227 0.00781 0.00553 -3.05535 D8 1.08497 0.00003 -0.00190 0.00818 0.00628 1.09125 D9 -0.95514 -0.00007 -0.00207 0.00766 0.00559 -0.94955 D10 -1.02077 0.00007 -0.00210 0.00832 0.00622 -1.01455 D11 3.12508 0.00013 -0.00173 0.00870 0.00697 3.13205 D12 1.08497 0.00003 -0.00190 0.00818 0.00628 1.09125 D13 1.11656 0.00001 -0.00247 0.00795 0.00548 1.12204 D14 -1.02077 0.00007 -0.00210 0.00832 0.00622 -1.01455 D15 -3.06088 -0.00003 -0.00227 0.00781 0.00553 -3.05535 D16 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D17 -3.13994 0.00003 -0.00031 0.00218 0.00188 -3.13807 D18 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13838 D19 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00164 D20 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00164 D21 -3.13994 0.00003 -0.00031 0.00218 0.00188 -3.13807 D22 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13838 D23 0.00552 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D24 -2.14908 0.00004 -0.00191 -0.00982 -0.01172 -2.16081 D25 -0.01630 -0.00005 -0.00238 -0.00986 -0.01224 -0.02855 D26 2.03926 -0.00004 -0.00205 -0.01074 -0.01279 2.02647 D27 0.99430 0.00001 -0.00288 -0.00882 -0.01170 0.98260 D28 3.12708 -0.00009 -0.00335 -0.00886 -0.01221 3.11486 D29 -1.10054 -0.00008 -0.00302 -0.00974 -0.01276 -1.11331 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027270 0.001800 NO RMS Displacement 0.008404 0.001200 NO Predicted change in Energy=-4.919540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732284 -1.072863 0.256267 2 1 0 -1.210526 -1.990593 -0.076213 3 1 0 -0.737286 -1.077748 1.341171 4 6 0 -1.513621 0.110219 -0.257652 5 1 0 -1.542531 0.213081 -1.329075 6 6 0 -2.138283 0.987051 0.498513 7 1 0 -2.129690 0.919267 1.570835 8 1 0 -2.683537 1.810563 0.078447 9 6 0 2.138693 0.986170 -0.498496 10 1 0 2.684289 1.809449 -0.078415 11 1 0 2.130072 0.918409 -1.570819 12 6 0 1.513667 0.109585 0.257653 13 1 0 1.542619 0.212416 1.329078 14 6 0 0.731838 -1.073163 -0.256286 15 1 0 0.736838 -1.078031 -1.341190 16 1 0 1.209699 -1.991098 0.076178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086963 0.000000 3 H 1.084927 1.751063 0.000000 4 C 1.508073 2.130305 2.137802 0.000000 5 H 2.196237 2.556574 3.073251 1.076737 0.000000 6 C 2.505746 3.171341 2.633678 1.315606 2.072203 7 H 2.765757 3.467696 2.445323 2.092238 3.041863 8 H 3.486137 4.079518 3.704687 2.091132 2.415567 9 C 3.612727 4.500746 3.989410 3.763602 3.852134 10 H 4.482489 5.441499 4.696628 4.532324 4.688128 11 H 3.936557 4.675012 4.548194 3.956524 3.747524 12 C 2.538204 3.455929 2.765965 3.070833 3.445107 13 H 2.824544 3.795774 2.619664 3.445107 4.072337 14 C 1.551245 2.155663 2.170303 2.538204 2.824544 15 H 2.170303 2.495028 3.060736 2.765965 2.619664 16 H 2.155663 2.425018 2.495028 3.455929 3.795774 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 H 1.073280 1.824384 0.000000 9 C 4.391646 4.744017 4.926093 0.000000 10 H 4.926093 5.165931 5.370118 1.073280 0.000000 11 H 4.744017 5.292973 5.165931 1.074497 1.824384 12 C 3.763602 3.956524 4.532324 1.315606 2.091132 13 H 3.852134 3.747524 4.688128 2.072203 2.415567 14 C 3.612727 3.936557 4.482489 2.505746 3.486137 15 H 3.989410 4.548194 4.696628 2.633678 3.704687 16 H 4.500746 4.675012 5.441499 3.171341 4.079518 11 12 13 14 15 11 H 0.000000 12 C 2.092238 0.000000 13 H 3.041863 1.076737 0.000000 14 C 2.765757 1.508073 2.196237 0.000000 15 H 2.445323 2.137802 3.073251 1.084927 0.000000 16 H 3.467696 2.130305 2.556574 1.086963 1.751063 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 0.128305 0.764937 1.073615 2 1 0 -0.280482 1.179622 1.991448 3 1 0 1.196619 0.954007 1.078492 4 6 0 -0.510825 1.447951 -0.109300 5 1 0 -1.571614 1.294608 -0.212146 6 6 0 0.128305 2.192071 -0.986008 7 1 0 1.186530 2.365594 -0.918235 8 1 0 -0.378248 2.658283 -1.809403 9 6 0 -0.128305 -2.192071 -0.986008 10 1 0 0.378248 -2.658283 -1.809403 11 1 0 -1.186530 -2.365594 -0.918235 12 6 0 0.510825 -1.447951 -0.109300 13 1 0 1.571614 -1.294608 -0.212146 14 6 0 -0.128305 -0.764937 1.073615 15 1 0 -1.196619 -0.954007 1.078492 16 1 0 0.280482 -1.179622 1.991448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477840 2.1837435 1.7825014 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 218.7038890374 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)i)step44minimizatoin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001311 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665673 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000180530 -0.000140318 -0.000090256 2 1 -0.000072732 0.000001495 0.000049146 3 1 0.000035509 0.000024340 0.000001845 4 6 0.000033889 0.000024166 -0.000008639 5 1 0.000071049 0.000028487 -0.000064574 6 6 -0.000119070 0.000006045 -0.000014586 7 1 0.000047940 0.000042361 0.000073437 8 1 0.000019802 0.000013384 -0.000007855 9 6 0.000119072 0.000005995 0.000014586 10 1 -0.000019797 0.000013392 0.000007855 11 1 -0.000047923 0.000042382 -0.000073436 12 6 -0.000033879 0.000024180 0.000008639 13 1 -0.000071037 0.000028515 0.000064575 14 6 -0.000180588 -0.000140245 0.000090254 15 1 -0.000035499 0.000024355 -0.000001845 16 1 0.000072732 0.000001466 -0.000049146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180588 RMS 0.000066575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266305 RMS 0.000073017 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 1 2 3 4 DE= -6.65D-06 DEPred=-4.92D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3926D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03512 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21305 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37789 Eigenvalues --- 0.62982 0.65038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.58840078D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13758 0.00450 -0.47923 0.33715 Iteration 1 RMS(Cart)= 0.00229648 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 3.83D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R2 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R5 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R6 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R7 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R10 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R14 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 A1 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A2 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A3 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A4 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A5 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A6 1.95687 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A8 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A9 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A15 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A16 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A17 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95687 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -1.11331 -0.00003 -0.00290 -0.00103 -0.00392 -1.11723 D2 2.02647 0.00000 -0.00125 -0.00156 -0.00280 2.02367 D3 3.11486 -0.00006 -0.00335 -0.00056 -0.00391 3.11095 D4 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D5 0.98260 0.00003 -0.00247 -0.00008 -0.00256 0.98004 D6 -2.16081 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D7 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05623 D8 1.09125 0.00002 0.00097 -0.00050 0.00048 1.09173 D9 -0.94955 -0.00004 0.00052 -0.00079 -0.00028 -0.94982 D10 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D11 3.13205 0.00007 0.00143 -0.00021 0.00123 3.13328 D12 1.09125 0.00002 0.00097 -0.00050 0.00048 1.09173 D13 1.12204 -0.00004 0.00001 -0.00151 -0.00150 1.12054 D14 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D15 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05623 D16 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D17 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D18 -3.13838 0.00007 0.00179 0.00009 0.00188 -3.13650 D19 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D20 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D21 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D22 -3.13838 0.00007 0.00179 0.00009 0.00188 -3.13650 D23 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D24 -2.16081 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D25 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D26 2.02647 0.00000 -0.00125 -0.00156 -0.00280 2.02367 D27 0.98260 0.00003 -0.00247 -0.00008 -0.00256 0.98004 D28 3.11486 -0.00006 -0.00335 -0.00056 -0.00391 3.11095 D29 -1.11331 -0.00003 -0.00290 -0.00103 -0.00392 -1.11723 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008500 0.001800 NO RMS Displacement 0.002298 0.001200 NO Predicted change in Energy=-1.342887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732024 -1.074136 0.256544 2 1 0 -1.211949 -1.991321 -0.075056 3 1 0 -0.736318 -1.078395 1.341458 4 6 0 -1.511757 0.110301 -0.257257 5 1 0 -1.538033 0.214735 -1.328685 6 6 0 -2.136890 0.987070 0.498696 7 1 0 -2.129550 0.918840 1.571097 8 1 0 -2.680011 1.811880 0.078385 9 6 0 2.137300 0.986191 -0.498679 10 1 0 2.680764 1.810767 -0.078353 11 1 0 2.129932 0.917982 -1.571080 12 6 0 1.511802 0.109668 0.257259 13 1 0 1.538122 0.214072 1.328689 14 6 0 0.731577 -1.074436 -0.256563 15 1 0 0.735870 -1.078677 -1.341477 16 1 0 1.211121 -1.991826 0.075021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086974 0.000000 3 H 1.084932 1.751049 0.000000 4 C 1.508266 2.130703 2.137801 0.000000 5 H 2.196313 2.558241 3.073206 1.076826 0.000000 6 C 2.506164 3.171044 2.634008 1.315668 2.072306 7 H 2.766421 3.467110 2.445972 2.092434 3.042103 8 H 3.486472 4.079594 3.704995 2.091135 2.415540 9 C 3.612247 4.501388 3.988270 3.760463 3.846053 10 H 4.481288 5.441424 4.694632 4.527784 4.680694 11 H 3.936946 4.676569 4.547944 3.954792 3.742630 12 C 2.536957 3.455923 2.764241 3.067024 3.439149 13 H 2.821797 3.794357 2.616049 3.439149 4.065016 14 C 1.550937 2.156598 2.169885 2.536957 2.821797 15 H 2.169885 2.496144 3.060307 2.764241 2.616049 16 H 2.156598 2.427712 2.496144 3.455923 3.794357 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.073291 1.824477 0.000000 9 C 4.389015 4.742839 4.921509 0.000000 10 H 4.921509 5.162882 5.363067 1.073291 0.000000 11 H 4.742839 5.293059 5.162882 1.074594 1.824477 12 C 3.760463 3.954792 4.527784 1.315668 2.091135 13 H 3.846053 3.742630 4.680694 2.072306 2.415540 14 C 3.612247 3.936946 4.481288 2.506164 3.486472 15 H 3.988270 4.547944 4.694632 2.634008 3.704995 16 H 4.501388 4.676569 5.441424 3.171044 4.079594 11 12 13 14 15 11 H 0.000000 12 C 2.092434 0.000000 13 H 3.042103 1.076826 0.000000 14 C 2.766421 1.508266 2.196313 0.000000 15 H 2.445972 2.137801 3.073206 1.084932 0.000000 16 H 3.467110 2.130703 2.558241 1.086974 1.751049 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 0.128568 0.764736 1.074634 2 1 0 -0.279667 1.181200 1.991921 3 1 0 1.196999 0.953185 1.078884 4 6 0 -0.510221 1.446144 -0.109636 5 1 0 -1.570557 1.290132 -0.214056 6 6 0 0.128568 2.190738 -0.986283 7 1 0 1.186645 2.365585 -0.918063 8 1 0 -0.377898 2.654772 -1.810976 9 6 0 -0.128568 -2.190738 -0.986283 10 1 0 0.377898 -2.654772 -1.810976 11 1 0 -1.186645 -2.365585 -0.918063 12 6 0 0.510221 -1.446144 -0.109636 13 1 0 1.570557 -1.290132 -0.214056 14 6 0 -0.128568 -0.764736 1.074634 15 1 0 -1.196999 -0.953185 1.078884 16 1 0 0.279667 -1.181200 1.991921 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429800 2.1870232 1.7840743 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 218.7375706863 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)i)step44minimizatoin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 0.000047351 -0.000021646 0.000011046 2 1 0.000014018 0.000013032 -0.000009983 3 1 0.000002214 -0.000001856 0.000010927 4 6 -0.000021319 0.000030450 -0.000009467 5 1 0.000006376 -0.000008954 -0.000002281 6 6 0.000026264 0.000001804 0.000005460 7 1 -0.000009109 -0.000002192 -0.000002242 8 1 -0.000004063 -0.000010651 -0.000000987 9 6 -0.000026263 0.000001815 -0.000005460 10 1 0.000004059 -0.000010652 0.000000987 11 1 0.000009108 -0.000002196 0.000002242 12 6 0.000021331 0.000030441 0.000009468 13 1 -0.000006380 -0.000008952 0.000002280 14 6 -0.000047360 -0.000021626 -0.000011046 15 1 -0.000002215 -0.000001855 -0.000010927 16 1 -0.000014012 0.000013038 0.000009983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047360 RMS 0.000015772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057437 RMS 0.000010073 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= -1.32D-06 DEPred=-1.34D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5025D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00308 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27938 0.31563 0.31573 Eigenvalues --- 0.35190 0.35268 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37554 Eigenvalues --- 0.62982 0.65043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67715630D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88864 0.14267 -0.00110 -0.07218 0.04197 Iteration 1 RMS(Cart)= 0.00081888 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.99D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R2 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R5 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R6 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R10 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 A1 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A2 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A3 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A4 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A5 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A8 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A9 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A15 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A16 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A17 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D2 2.02367 0.00001 -0.00065 0.00001 -0.00064 2.02302 D3 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D4 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D5 0.98004 -0.00001 -0.00079 0.00003 -0.00075 0.97929 D6 -2.16225 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D7 -3.05623 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D8 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D9 -0.94982 -0.00001 -0.00032 -0.00054 -0.00087 -0.95069 D10 -1.01468 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D11 3.13328 0.00000 -0.00040 -0.00037 -0.00076 3.13252 D12 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D13 1.12054 0.00001 -0.00027 -0.00031 -0.00057 1.11997 D14 -1.01468 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D15 -3.05623 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D16 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D17 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D18 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D19 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D20 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D21 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D22 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D23 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D24 -2.16225 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D25 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D26 2.02367 0.00001 -0.00065 0.00001 -0.00064 2.02302 D27 0.98004 -0.00001 -0.00079 0.00003 -0.00075 0.97929 D28 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D29 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002384 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-3.541042D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731971 -1.074026 0.256520 2 1 0 -1.211918 -1.991024 -0.075505 3 1 0 -0.736342 -1.078675 1.341448 4 6 0 -1.511536 0.110668 -0.257013 5 1 0 -1.537120 0.215742 -1.328396 6 6 0 -2.137313 0.986812 0.499120 7 1 0 -2.130812 0.917807 1.571474 8 1 0 -2.680473 1.811669 0.078969 9 6 0 2.137723 0.985933 -0.499102 10 1 0 2.681226 1.810556 -0.078937 11 1 0 2.131193 0.916949 -1.571458 12 6 0 1.511582 0.110035 0.257015 13 1 0 1.537210 0.215079 1.328400 14 6 0 0.731524 -1.074325 -0.256539 15 1 0 0.735894 -1.078957 -1.341467 16 1 0 1.211090 -1.991529 0.075470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 H 2.196298 2.558380 3.073244 1.076828 0.000000 6 C 2.506171 3.170814 2.634098 1.315660 2.072341 7 H 2.766452 3.466728 2.446098 2.092448 3.042139 8 H 3.486462 4.079338 3.705076 2.091101 2.415557 9 C 3.612414 4.501311 3.988794 3.760557 3.845179 10 H 4.481434 5.441378 4.695202 4.527757 4.679639 11 H 3.937409 4.676598 4.548658 3.955671 3.742632 12 C 2.536834 3.455788 2.764451 3.066507 3.437919 13 H 2.821329 3.794146 2.615914 3.437919 4.063259 14 C 1.550822 2.156403 2.169842 2.536834 2.821329 15 H 2.169842 2.495695 3.060313 2.764451 2.615914 16 H 2.156403 2.427706 2.495695 3.455788 3.794146 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 4.390032 4.744715 4.922501 0.000000 10 H 4.922501 5.164936 5.364023 1.073284 0.000000 11 H 4.744715 5.295537 5.164936 1.074592 1.824469 12 C 3.760557 3.955671 4.527757 1.315660 2.091101 13 H 3.845179 3.742632 4.679639 2.072341 2.415557 14 C 3.612414 3.937409 4.481434 2.506171 3.486462 15 H 3.988794 4.548658 4.695202 2.634098 3.705076 16 H 4.501311 4.676598 5.441378 3.170814 4.079338 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 H 3.042139 1.076828 0.000000 14 C 2.766452 1.508290 2.196298 0.000000 15 H 2.446098 2.137882 3.073244 1.084947 0.000000 16 H 3.466728 2.130687 2.558380 1.086957 1.751089 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 0.128362 0.764712 1.074571 2 1 0 -0.280402 1.181023 1.991673 3 1 0 1.196745 0.953509 1.079212 4 6 0 -0.510308 1.445840 -0.109956 5 1 0 -1.570443 1.288887 -0.215015 6 6 0 0.128362 2.191260 -0.985977 7 1 0 1.186207 2.367191 -0.916982 8 1 0 -0.378069 2.655231 -1.810717 9 6 0 -0.128362 -2.191260 -0.985977 10 1 0 0.378069 -2.655231 -1.810717 11 1 0 -1.186207 -2.367191 -0.916982 12 6 0 0.510308 -1.445840 -0.109956 13 1 0 1.570443 -1.288887 -0.215015 14 6 0 -0.128362 -0.764712 1.074571 15 1 0 -1.196745 -0.953509 1.079212 16 1 0 0.280402 -1.181023 1.991673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446569 2.1866106 1.7839110 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 218.7382899705 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)i)step44minimizatoin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000089 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000009267 -0.000004928 -0.000002021 2 1 -0.000004070 0.000001327 -0.000000559 3 1 -0.000001420 0.000001251 -0.000002351 4 6 -0.000014627 0.000007089 0.000002977 5 1 0.000003529 -0.000002592 0.000001129 6 6 -0.000005288 -0.000006971 -0.000000126 7 1 0.000002298 0.000001714 -0.000001496 8 1 0.000002853 0.000003111 0.000000021 9 6 0.000005285 -0.000006973 0.000000125 10 1 -0.000002852 0.000003112 -0.000000021 11 1 -0.000002298 0.000001715 0.000001496 12 6 0.000014630 0.000007083 -0.000002977 13 1 -0.000003530 -0.000002591 -0.000001129 14 6 -0.000009269 -0.000004924 0.000002021 15 1 0.000001421 0.000001251 0.000002351 16 1 0.000004071 0.000001326 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014630 RMS 0.000004745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010277 RMS 0.000003235 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= -2.75D-08 DEPred=-3.54D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.37D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03734 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15444 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20606 0.21963 Eigenvalues --- 0.22000 0.22803 0.28650 0.31563 0.32101 Eigenvalues --- 0.35190 0.35283 0.35410 0.35714 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37726 Eigenvalues --- 0.62982 0.65014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60883124D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84571 0.15579 -0.00224 0.00472 -0.00398 Iteration 1 RMS(Cart)= 0.00009087 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R2 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A2 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A3 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A4 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A5 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A8 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A9 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A15 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A16 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A17 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D2 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D3 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D4 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D5 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D6 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D7 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D8 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D9 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D10 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D11 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D12 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D13 1.11997 0.00000 -0.00008 0.00011 0.00003 1.11999 D14 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D15 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D16 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D17 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D18 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D19 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D20 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D21 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D22 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D23 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D25 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D26 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D27 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D28 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D29 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.409049D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3157 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2943 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9836 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5498 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.0405 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.3201 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9751 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7048 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.7048 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.9751 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(1,14,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(1,14,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(1,14,16) 108.389 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0447 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 115.9106 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.2065 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.8382 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 56.1091 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -175.1506 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 62.5047 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -54.4705 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -58.1754 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 179.4799 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.5047 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 64.1694 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -58.1754 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -175.1506 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.3267 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -179.8392 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.7198 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 0.1143 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -179.8392 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -179.7198 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 0.3267 -DE/DX = 0.0 ! ! D24 D(9,12,14,1) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) -1.8382 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) 115.9106 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) 56.1091 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.2065 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -64.0447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731971 -1.074026 0.256520 2 1 0 -1.211918 -1.991024 -0.075505 3 1 0 -0.736342 -1.078675 1.341448 4 6 0 -1.511536 0.110668 -0.257013 5 1 0 -1.537120 0.215742 -1.328396 6 6 0 -2.137313 0.986812 0.499120 7 1 0 -2.130812 0.917807 1.571474 8 1 0 -2.680473 1.811669 0.078969 9 6 0 2.137723 0.985933 -0.499102 10 1 0 2.681226 1.810556 -0.078937 11 1 0 2.131193 0.916949 -1.571458 12 6 0 1.511582 0.110035 0.257015 13 1 0 1.537210 0.215079 1.328400 14 6 0 0.731524 -1.074325 -0.256539 15 1 0 0.735894 -1.078957 -1.341467 16 1 0 1.211090 -1.991529 0.075470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 H 2.196298 2.558380 3.073244 1.076828 0.000000 6 C 2.506171 3.170814 2.634098 1.315660 2.072341 7 H 2.766452 3.466728 2.446098 2.092448 3.042139 8 H 3.486462 4.079338 3.705076 2.091101 2.415557 9 C 3.612414 4.501311 3.988794 3.760557 3.845179 10 H 4.481434 5.441378 4.695202 4.527757 4.679639 11 H 3.937409 4.676598 4.548658 3.955671 3.742632 12 C 2.536834 3.455788 2.764451 3.066507 3.437919 13 H 2.821329 3.794146 2.615914 3.437919 4.063259 14 C 1.550822 2.156403 2.169842 2.536834 2.821329 15 H 2.169842 2.495695 3.060313 2.764451 2.615914 16 H 2.156403 2.427706 2.495695 3.455788 3.794146 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 4.390032 4.744715 4.922501 0.000000 10 H 4.922501 5.164936 5.364023 1.073284 0.000000 11 H 4.744715 5.295537 5.164936 1.074592 1.824469 12 C 3.760557 3.955671 4.527757 1.315660 2.091101 13 H 3.845179 3.742632 4.679639 2.072341 2.415557 14 C 3.612414 3.937409 4.481434 2.506171 3.486462 15 H 3.988794 4.548658 4.695202 2.634098 3.705076 16 H 4.501311 4.676598 5.441378 3.170814 4.079338 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 H 3.042139 1.076828 0.000000 14 C 2.766452 1.508290 2.196298 0.000000 15 H 2.446098 2.137882 3.073244 1.084947 0.000000 16 H 3.466728 2.130687 2.558380 1.086957 1.751089 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 0.128362 0.764712 1.074571 2 1 0 -0.280402 1.181023 1.991673 3 1 0 1.196745 0.953509 1.079212 4 6 0 -0.510308 1.445840 -0.109956 5 1 0 -1.570443 1.288887 -0.215015 6 6 0 0.128362 2.191260 -0.985977 7 1 0 1.186207 2.367191 -0.916982 8 1 0 -0.378069 2.655231 -1.810717 9 6 0 -0.128362 -2.191260 -0.985977 10 1 0 0.378069 -2.655231 -1.810717 11 1 0 -1.186207 -2.367191 -0.916982 12 6 0 0.510308 -1.445840 -0.109956 13 1 0 1.570443 -1.288887 -0.215015 14 6 0 -0.128362 -0.764712 1.074571 15 1 0 -1.196745 -0.953509 1.079212 16 1 0 0.280402 -1.181023 1.991673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446569 2.1866106 1.7839110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458653 0.387702 0.391223 0.267077 -0.041260 -0.078349 2 H 0.387702 0.503809 -0.023223 -0.048812 -0.000154 0.000533 3 H 0.391223 -0.023223 0.501007 -0.050528 0.002267 0.001954 4 C 0.267077 -0.048812 -0.050528 5.266748 0.398152 0.549010 5 H -0.041260 -0.000154 0.002267 0.398152 0.461019 -0.040205 6 C -0.078349 0.000533 0.001954 0.549010 -0.040205 5.187656 7 H -0.001964 0.000080 0.002358 -0.055068 0.002328 0.399978 8 H 0.002631 -0.000064 0.000056 -0.051146 -0.002165 0.396374 9 C 0.000848 -0.000049 0.000080 0.000696 0.000060 -0.000064 10 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 11 H 0.000001 0.000000 0.000004 0.000027 0.000028 0.000000 12 C -0.090307 0.003923 -0.001258 0.001762 0.000186 0.000696 13 H -0.000404 -0.000024 0.001946 0.000186 0.000019 0.000060 14 C 0.248416 -0.045026 -0.041200 -0.090307 -0.000404 0.000848 15 H -0.041200 -0.001294 0.002908 -0.001258 0.001946 0.000080 16 H -0.045026 -0.001409 -0.001294 0.003923 -0.000024 -0.000049 7 8 9 10 11 12 1 C -0.001964 0.002631 0.000848 -0.000071 0.000001 -0.090307 2 H 0.000080 -0.000064 -0.000049 0.000001 0.000000 0.003923 3 H 0.002358 0.000056 0.000080 0.000001 0.000004 -0.001258 4 C -0.055068 -0.051146 0.000696 0.000006 0.000027 0.001762 5 H 0.002328 -0.002165 0.000060 0.000001 0.000028 0.000186 6 C 0.399978 0.396374 -0.000064 0.000004 0.000000 0.000696 7 H 0.472004 -0.021818 0.000000 0.000000 0.000000 0.000027 8 H -0.021818 0.467188 0.000004 0.000000 0.000000 0.000006 9 C 0.000000 0.000004 5.187656 0.396374 0.399978 0.549010 10 H 0.000000 0.000000 0.396374 0.467188 -0.021818 -0.051146 11 H 0.000000 0.000000 0.399978 -0.021818 0.472004 -0.055068 12 C 0.000027 0.000006 0.549010 -0.051146 -0.055068 5.266748 13 H 0.000028 0.000001 -0.040205 -0.002165 0.002328 0.398152 14 C 0.000001 -0.000071 -0.078349 0.002631 -0.001964 0.267077 15 H 0.000004 0.000001 0.001954 0.000056 0.002358 -0.050528 16 H 0.000000 0.000001 0.000533 -0.000064 0.000080 -0.048812 13 14 15 16 1 C -0.000404 0.248416 -0.041200 -0.045026 2 H -0.000024 -0.045026 -0.001294 -0.001409 3 H 0.001946 -0.041200 0.002908 -0.001294 4 C 0.000186 -0.090307 -0.001258 0.003923 5 H 0.000019 -0.000404 0.001946 -0.000024 6 C 0.000060 0.000848 0.000080 -0.000049 7 H 0.000028 0.000001 0.000004 0.000000 8 H 0.000001 -0.000071 0.000001 0.000001 9 C -0.040205 -0.078349 0.001954 0.000533 10 H -0.002165 0.002631 0.000056 -0.000064 11 H 0.002328 -0.001964 0.002358 0.000080 12 C 0.398152 0.267077 -0.050528 -0.048812 13 H 0.461019 -0.041260 0.002267 -0.000154 14 C -0.041260 5.458653 0.391223 0.387702 15 H 0.002267 0.391223 0.501007 -0.023223 16 H -0.000154 0.387702 -0.023223 0.503809 Mulliken charges: 1 1 C -0.457970 2 H 0.224008 3 H 0.213698 4 C -0.190465 5 H 0.218208 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.418525 10 H 0.209003 11 H 0.202042 12 C -0.190465 13 H 0.218208 14 C -0.457970 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C 0.027743 6 C -0.007480 9 C -0.007480 12 C 0.027743 14 C -0.020263 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6060 ZZZZ= -250.2974 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3869 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382899705D+02 E-N=-9.757276599883D+02 KE= 2.312793205423D+02 Symmetry A KE= 1.166988398466D+02 Symmetry B KE= 1.145804806956D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RHF|3-21G|C6H10|WD812|08-Nov-2014| 0||# opt freq hf/3-21g geom=connectivity||f)i)step44minimizatoin||0,1| C,-0.7319707385,-1.0740256634,0.2565202952|H,-1.2119175021,-1.99102430 82,-0.0755054623|H,-0.736342004,-1.078674689,1.3414482139|C,-1.5115360 624,0.1106682217,-0.2570126727|H,-1.5371204465,0.2157417404,-1.3283963 106|C,-2.1373131326,0.9868123777,0.4991195308|H,-2.1308120685,0.917806 7064,1.5714739663|H,-2.6804726633,1.8116693883,0.0789694025|C,2.137723 224,0.9859325524,-0.4991021212|H,2.6812256341,1.8105562428,-0.07893739 95|H,2.1311934758,0.9169485646,-1.5714577775|C,1.5115819549,0.11003525 49,0.2570145815|H,1.5372100164,0.2150791705,1.3284000784|C,0.731524172 8,-1.0743253426,-0.2565393459|H,0.7358935092,-1.0789569879,-1.34146734 68|H,1.2110896586,-1.9915293173,0.0754701839||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.691667|RMSD=4.721e-009|RMSF=4.745e-006|Dipole=-0.00 00311,-0.1497263,-0.0000013|Quadrupole=-2.2073705,0.3270824,1.880288,0 .0005258,0.1174945,-0.0000382|PG=C02 [X(C6H10)]||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 15:30:19 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)i)step44minimizatoin.chk" ---------------------- f)i)step44minimizatoin ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7319707385,-1.0740256634,0.2565202952 H,0,-1.2119175021,-1.9910243082,-0.0755054623 H,0,-0.736342004,-1.078674689,1.3414482139 C,0,-1.5115360624,0.1106682217,-0.2570126727 H,0,-1.5371204465,0.2157417404,-1.3283963106 C,0,-2.1373131326,0.9868123777,0.4991195308 H,0,-2.1308120685,0.9178067064,1.5714739663 H,0,-2.6804726633,1.8116693883,0.0789694025 C,0,2.137723224,0.9859325524,-0.4991021212 H,0,2.6812256341,1.8105562428,-0.0789373995 H,0,2.1311934758,0.9169485646,-1.5714577775 C,0,1.5115819549,0.1100352549,0.2570145815 H,0,1.5372100164,0.2150791705,1.3284000784 C,0,0.7315241728,-1.0743253426,-0.2565393459 H,0,0.7358935092,-1.0789569879,-1.3414673468 H,0,1.2110896586,-1.9915293173,0.0754701839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0849 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5083 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5508 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0768 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3157 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0746 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0733 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0746 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3157 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.5083 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4615 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2943 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.389 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.9836 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.5498 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 112.0405 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 115.3201 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.9751 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 119.7048 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.8623 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.8382 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.2993 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 116.2993 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 121.8382 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 121.8623 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 119.7048 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 124.9751 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 115.3201 calculate D2E/DX2 analytically ! ! A19 A(1,14,12) 112.0405 calculate D2E/DX2 analytically ! ! A20 A(1,14,15) 109.5498 calculate D2E/DX2 analytically ! ! A21 A(1,14,16) 108.389 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 109.9836 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 109.2943 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 107.4615 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -64.0447 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 115.9106 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 178.2065 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -1.8382 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 56.1091 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -123.9356 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -175.1506 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 62.5047 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -54.4705 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -58.1754 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 179.4799 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 62.5047 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 64.1694 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -58.1754 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -175.1506 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 0.3267 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -179.8392 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -179.7198 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 0.1143 calculate D2E/DX2 analytically ! ! D20 D(10,9,12,13) 0.1143 calculate D2E/DX2 analytically ! ! D21 D(10,9,12,14) -179.8392 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,13) -179.7198 calculate D2E/DX2 analytically ! ! D23 D(11,9,12,14) 0.3267 calculate D2E/DX2 analytically ! ! D24 D(9,12,14,1) -123.9356 calculate D2E/DX2 analytically ! ! D25 D(9,12,14,15) -1.8382 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,16) 115.9106 calculate D2E/DX2 analytically ! ! D27 D(13,12,14,1) 56.1091 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 178.2065 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -64.0447 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731971 -1.074026 0.256520 2 1 0 -1.211918 -1.991024 -0.075505 3 1 0 -0.736342 -1.078675 1.341448 4 6 0 -1.511536 0.110668 -0.257013 5 1 0 -1.537120 0.215742 -1.328396 6 6 0 -2.137313 0.986812 0.499120 7 1 0 -2.130812 0.917807 1.571474 8 1 0 -2.680473 1.811669 0.078969 9 6 0 2.137723 0.985933 -0.499102 10 1 0 2.681226 1.810556 -0.078937 11 1 0 2.131193 0.916949 -1.571458 12 6 0 1.511582 0.110035 0.257015 13 1 0 1.537210 0.215079 1.328400 14 6 0 0.731524 -1.074325 -0.256539 15 1 0 0.735894 -1.078957 -1.341467 16 1 0 1.211090 -1.991529 0.075470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086957 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 H 2.196298 2.558380 3.073244 1.076828 0.000000 6 C 2.506171 3.170814 2.634098 1.315660 2.072341 7 H 2.766452 3.466728 2.446098 2.092448 3.042139 8 H 3.486462 4.079338 3.705076 2.091101 2.415557 9 C 3.612414 4.501311 3.988794 3.760557 3.845179 10 H 4.481434 5.441378 4.695202 4.527757 4.679639 11 H 3.937409 4.676598 4.548658 3.955671 3.742632 12 C 2.536834 3.455788 2.764451 3.066507 3.437919 13 H 2.821329 3.794146 2.615914 3.437919 4.063259 14 C 1.550822 2.156403 2.169842 2.536834 2.821329 15 H 2.169842 2.495695 3.060313 2.764451 2.615914 16 H 2.156403 2.427706 2.495695 3.455788 3.794146 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 4.390032 4.744715 4.922501 0.000000 10 H 4.922501 5.164936 5.364023 1.073284 0.000000 11 H 4.744715 5.295537 5.164936 1.074592 1.824469 12 C 3.760557 3.955671 4.527757 1.315660 2.091101 13 H 3.845179 3.742632 4.679639 2.072341 2.415557 14 C 3.612414 3.937409 4.481434 2.506171 3.486462 15 H 3.988794 4.548658 4.695202 2.634098 3.705076 16 H 4.501311 4.676598 5.441378 3.170814 4.079338 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 H 3.042139 1.076828 0.000000 14 C 2.766452 1.508290 2.196298 0.000000 15 H 2.446098 2.137882 3.073244 1.084947 0.000000 16 H 3.466728 2.130687 2.558380 1.086957 1.751089 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 0.128362 0.764712 1.074571 2 1 0 -0.280402 1.181023 1.991673 3 1 0 1.196745 0.953509 1.079212 4 6 0 -0.510308 1.445840 -0.109956 5 1 0 -1.570443 1.288887 -0.215015 6 6 0 0.128362 2.191260 -0.985977 7 1 0 1.186207 2.367191 -0.916982 8 1 0 -0.378069 2.655231 -1.810717 9 6 0 -0.128362 -2.191260 -0.985977 10 1 0 0.378069 -2.655231 -1.810717 11 1 0 -1.186207 -2.367191 -0.916982 12 6 0 0.510308 -1.445840 -0.109956 13 1 0 1.570443 -1.288887 -0.215015 14 6 0 -0.128362 -0.764712 1.074571 15 1 0 -1.196745 -0.953509 1.079212 16 1 0 0.280402 -1.181023 1.991673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446569 2.1866106 1.7839110 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 218.7382899705 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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\f)i)step44minimizatoin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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) = -231.691667021 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 8.71D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 5.03D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.75D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.37D-02 4.91D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.83D-03 1.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.75D-05 2.44D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.14D-07 1.82D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.33D-09 9.82D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.15D-11 1.02D-06. 17 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.55D-13 7.85D-08. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.67D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458653 0.387702 0.391223 0.267077 -0.041260 -0.078349 2 H 0.387702 0.503809 -0.023223 -0.048812 -0.000154 0.000533 3 H 0.391223 -0.023223 0.501007 -0.050528 0.002267 0.001954 4 C 0.267077 -0.048812 -0.050528 5.266748 0.398152 0.549010 5 H -0.041260 -0.000154 0.002267 0.398152 0.461019 -0.040205 6 C -0.078349 0.000533 0.001954 0.549010 -0.040205 5.187656 7 H -0.001964 0.000080 0.002358 -0.055068 0.002328 0.399978 8 H 0.002631 -0.000064 0.000056 -0.051146 -0.002165 0.396374 9 C 0.000848 -0.000049 0.000080 0.000696 0.000060 -0.000064 10 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 11 H 0.000001 0.000000 0.000004 0.000027 0.000028 0.000000 12 C -0.090307 0.003923 -0.001258 0.001762 0.000186 0.000696 13 H -0.000404 -0.000024 0.001946 0.000186 0.000019 0.000060 14 C 0.248416 -0.045026 -0.041200 -0.090307 -0.000404 0.000848 15 H -0.041200 -0.001294 0.002908 -0.001258 0.001946 0.000080 16 H -0.045026 -0.001409 -0.001294 0.003923 -0.000024 -0.000049 7 8 9 10 11 12 1 C -0.001964 0.002631 0.000848 -0.000071 0.000001 -0.090307 2 H 0.000080 -0.000064 -0.000049 0.000001 0.000000 0.003923 3 H 0.002358 0.000056 0.000080 0.000001 0.000004 -0.001258 4 C -0.055068 -0.051146 0.000696 0.000006 0.000027 0.001762 5 H 0.002328 -0.002165 0.000060 0.000001 0.000028 0.000186 6 C 0.399978 0.396374 -0.000064 0.000004 0.000000 0.000696 7 H 0.472004 -0.021818 0.000000 0.000000 0.000000 0.000027 8 H -0.021818 0.467188 0.000004 0.000000 0.000000 0.000006 9 C 0.000000 0.000004 5.187656 0.396374 0.399978 0.549010 10 H 0.000000 0.000000 0.396374 0.467188 -0.021818 -0.051146 11 H 0.000000 0.000000 0.399978 -0.021818 0.472004 -0.055068 12 C 0.000027 0.000006 0.549010 -0.051146 -0.055068 5.266748 13 H 0.000028 0.000001 -0.040205 -0.002165 0.002328 0.398152 14 C 0.000001 -0.000071 -0.078349 0.002631 -0.001964 0.267077 15 H 0.000004 0.000001 0.001954 0.000056 0.002358 -0.050528 16 H 0.000000 0.000001 0.000533 -0.000064 0.000080 -0.048812 13 14 15 16 1 C -0.000404 0.248416 -0.041200 -0.045026 2 H -0.000024 -0.045026 -0.001294 -0.001409 3 H 0.001946 -0.041200 0.002908 -0.001294 4 C 0.000186 -0.090307 -0.001258 0.003923 5 H 0.000019 -0.000404 0.001946 -0.000024 6 C 0.000060 0.000848 0.000080 -0.000049 7 H 0.000028 0.000001 0.000004 0.000000 8 H 0.000001 -0.000071 0.000001 0.000001 9 C -0.040205 -0.078349 0.001954 0.000533 10 H -0.002165 0.002631 0.000056 -0.000064 11 H 0.002328 -0.001964 0.002358 0.000080 12 C 0.398152 0.267077 -0.050528 -0.048812 13 H 0.461019 -0.041260 0.002267 -0.000154 14 C -0.041260 5.458653 0.391223 0.387702 15 H 0.002267 0.391223 0.501007 -0.023223 16 H -0.000154 0.387702 -0.023223 0.503809 Mulliken charges: 1 1 C -0.457970 2 H 0.224008 3 H 0.213698 4 C -0.190465 5 H 0.218208 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.418525 10 H 0.209003 11 H 0.202042 12 C -0.190465 13 H 0.218208 14 C -0.457970 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C 0.027743 6 C -0.007480 9 C -0.007480 12 C 0.027743 14 C -0.020263 APT charges: 1 1 C 0.101869 2 H -0.042521 3 H -0.020669 4 C 0.012785 5 H 0.013574 6 C -0.133329 7 H 0.035500 8 H 0.032792 9 C -0.133329 10 H 0.032792 11 H 0.035500 12 C 0.012785 13 H 0.013574 14 C 0.101869 15 H -0.020669 16 H -0.042521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038679 4 C 0.026359 6 C -0.065038 9 C -0.065038 12 C 0.026359 14 C 0.038679 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6060 ZZZZ= -250.2974 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3869 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382899705D+02 E-N=-9.757276603977D+02 KE= 2.312793206932D+02 Symmetry A KE= 1.166988399215D+02 Symmetry B KE= 1.145804807717D+02 Exact polarizability: 53.213 9.324 55.278 0.000 0.000 59.713 Approx polarizability: 49.803 8.864 40.919 0.000 0.000 50.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3033 -0.8760 -0.0052 0.0010 0.0013 1.3985 Low frequencies --- 63.6547 98.2280 113.3917 Diagonal vibrational polarizability: 0.7516294 4.0105368 2.1095791 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.2453566 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 63.6547 98.2280 113.3917 Red. masses -- 2.4697 2.2027 2.1780 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1683 6.2217 4.3551 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.03 0.02 0.07 -0.10 0.02 0.07 2 1 -0.09 -0.01 -0.06 -0.02 -0.05 0.10 -0.29 -0.01 -0.01 3 1 -0.03 0.04 0.03 -0.03 0.01 0.08 -0.12 0.15 0.22 4 6 0.03 -0.01 -0.08 -0.03 0.12 0.12 0.01 -0.13 -0.07 5 1 0.08 -0.20 -0.26 -0.08 0.37 0.27 0.05 -0.27 -0.25 6 6 0.03 0.21 0.11 0.05 -0.13 -0.03 0.08 -0.11 0.00 7 1 -0.02 0.41 0.29 0.11 -0.39 -0.18 0.04 0.03 0.18 8 1 0.07 0.21 0.08 0.07 -0.07 -0.01 0.17 -0.23 -0.13 9 6 -0.03 -0.21 0.11 0.05 -0.13 0.03 -0.08 0.11 0.00 10 1 -0.07 -0.21 0.08 0.07 -0.07 0.01 -0.17 0.23 -0.13 11 1 0.02 -0.41 0.29 0.11 -0.39 0.18 -0.04 -0.03 0.18 12 6 -0.03 0.01 -0.08 -0.03 0.12 -0.12 -0.01 0.13 -0.07 13 1 -0.08 0.20 -0.26 -0.08 0.37 -0.27 -0.05 0.27 -0.25 14 6 0.02 0.00 -0.04 -0.03 0.02 -0.07 0.10 -0.02 0.07 15 1 0.03 -0.04 0.03 -0.03 0.01 -0.08 0.12 -0.15 0.22 16 1 0.09 0.01 -0.06 -0.02 -0.05 -0.10 0.29 0.01 -0.01 4 5 6 A B A Frequencies -- 289.7652 386.6374 465.5271 Red. masses -- 2.1465 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8053 0.4526 Raman Activ -- 3.3588 2.1894 5.1086 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.03 0.01 0.07 0.13 0.03 -0.04 -0.10 2 1 0.27 0.11 0.03 -0.22 -0.07 0.09 0.28 0.02 -0.02 3 1 0.17 -0.20 -0.08 -0.01 0.17 0.33 0.05 -0.10 -0.37 4 6 0.10 -0.13 0.00 0.06 -0.03 0.06 -0.11 -0.08 -0.01 5 1 0.14 -0.36 -0.03 0.11 -0.27 -0.04 -0.11 -0.07 -0.03 6 6 -0.06 -0.02 -0.02 -0.04 -0.03 -0.02 0.03 -0.07 0.11 7 1 -0.10 0.25 -0.03 -0.09 0.24 0.02 0.04 -0.20 0.31 8 1 -0.18 -0.18 -0.04 -0.11 -0.30 -0.13 0.23 0.05 0.07 9 6 0.06 0.02 -0.02 -0.04 -0.03 0.02 -0.03 0.07 0.11 10 1 0.18 0.18 -0.04 -0.11 -0.30 0.13 -0.23 -0.05 0.07 11 1 0.10 -0.25 -0.03 -0.09 0.24 -0.02 -0.04 0.20 0.31 12 6 -0.10 0.13 0.00 0.06 -0.03 -0.06 0.11 0.08 -0.01 13 1 -0.14 0.36 -0.03 0.11 -0.27 0.04 0.11 0.07 -0.03 14 6 -0.14 0.03 0.03 0.01 0.07 -0.13 -0.03 0.04 -0.10 15 1 -0.17 0.20 -0.08 -0.01 0.17 -0.33 -0.05 0.10 -0.37 16 1 -0.27 -0.11 0.03 -0.22 -0.07 -0.09 -0.28 -0.02 -0.02 7 8 9 B A B Frequencies -- 483.6840 683.0917 729.2823 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2777 0.4070 0.4388 IR Inten -- 0.2445 8.0809 17.3758 Raman Activ -- 5.1382 22.6644 0.3656 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 0.01 0.01 0.05 0.02 0.03 0.07 -0.01 2 1 -0.21 -0.12 -0.06 0.18 -0.01 0.12 -0.26 0.05 -0.13 3 1 -0.04 -0.14 0.24 0.02 0.00 -0.13 -0.01 0.28 0.21 4 6 0.11 0.03 -0.02 -0.05 0.12 0.04 0.00 -0.09 -0.03 5 1 0.07 0.19 0.09 0.01 -0.14 -0.16 -0.04 0.08 0.16 6 6 -0.03 0.08 -0.10 0.01 0.00 -0.03 -0.01 -0.02 0.04 7 1 -0.01 0.05 -0.39 -0.04 0.24 0.21 0.03 -0.26 -0.06 8 1 -0.26 0.17 0.09 0.15 -0.37 -0.33 -0.04 0.32 0.25 9 6 -0.03 0.08 0.10 -0.01 0.00 -0.03 -0.01 -0.02 -0.04 10 1 -0.26 0.17 -0.09 -0.15 0.37 -0.33 -0.04 0.32 -0.25 11 1 -0.01 0.05 0.39 0.04 -0.24 0.21 0.03 -0.26 0.06 12 6 0.11 0.03 0.02 0.05 -0.12 0.04 0.00 -0.09 0.03 13 1 0.07 0.19 -0.09 -0.01 0.14 -0.16 -0.04 0.08 -0.16 14 6 -0.04 -0.12 -0.01 -0.01 -0.05 0.02 0.03 0.07 0.01 15 1 -0.04 -0.14 -0.24 -0.02 0.00 -0.13 -0.01 0.28 -0.21 16 1 -0.21 -0.12 0.06 -0.18 0.01 0.12 -0.26 0.05 0.13 10 11 12 A B A Frequencies -- 878.1897 928.9991 1050.9521 Red. masses -- 2.3745 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4113 2.9397 Raman Activ -- 15.7785 2.9062 2.2345 Depolar (P) -- 0.2007 0.7500 0.2654 Depolar (U) -- 0.3344 0.8571 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.17 0.11 -0.08 0.05 0.10 0.04 -0.03 2 1 0.26 0.39 0.13 -0.17 -0.33 0.04 -0.22 -0.05 -0.12 3 1 0.05 -0.02 -0.12 0.06 0.22 0.24 0.09 0.06 0.33 4 6 -0.07 -0.02 -0.12 -0.10 0.06 -0.06 -0.01 0.01 0.00 5 1 -0.09 0.09 -0.05 -0.09 -0.02 -0.02 -0.01 -0.15 0.24 6 6 0.00 0.04 -0.06 -0.02 0.04 -0.06 -0.05 0.01 -0.02 7 1 0.03 -0.17 0.02 -0.01 -0.11 0.21 -0.03 -0.19 0.27 8 1 0.14 0.34 0.02 0.29 0.09 -0.22 0.26 0.11 -0.15 9 6 0.00 -0.04 -0.06 -0.02 0.04 0.06 0.05 -0.01 -0.02 10 1 -0.14 -0.34 0.02 0.29 0.09 0.22 -0.26 -0.11 -0.15 11 1 -0.03 0.17 0.02 -0.01 -0.11 -0.21 0.03 0.19 0.27 12 6 0.07 0.02 -0.12 -0.10 0.06 0.06 0.01 -0.01 0.00 13 1 0.09 -0.09 -0.05 -0.09 -0.02 0.02 0.01 0.15 0.24 14 6 -0.03 -0.09 0.17 0.11 -0.08 -0.05 -0.10 -0.04 -0.03 15 1 -0.05 0.02 -0.12 0.06 0.22 -0.24 -0.09 -0.06 0.33 16 1 -0.26 -0.39 0.13 -0.17 -0.33 -0.04 0.22 0.05 -0.12 13 14 15 B A B Frequencies -- 1072.5000 1077.2829 1108.3354 Red. masses -- 1.8485 3.0836 1.2250 Frc consts -- 1.2528 2.1084 0.8866 IR Inten -- 13.2242 0.5963 100.8388 Raman Activ -- 1.3666 13.0275 0.4314 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.17 0.01 0.27 -0.09 0.00 0.01 0.03 2 1 0.30 0.03 0.30 -0.03 0.35 -0.14 0.06 0.01 0.05 3 1 0.03 -0.22 -0.12 0.00 0.37 -0.17 0.00 -0.02 -0.02 4 6 -0.02 -0.04 -0.06 0.05 -0.03 0.04 0.00 -0.01 -0.01 5 1 -0.01 -0.05 -0.09 0.05 0.03 0.09 0.04 -0.21 -0.17 6 6 0.00 -0.01 -0.06 0.02 -0.05 0.06 -0.01 0.08 0.05 7 1 0.00 -0.03 0.02 0.00 0.10 -0.06 0.10 -0.48 -0.34 8 1 0.01 0.42 0.17 -0.20 -0.06 0.19 0.04 -0.19 -0.14 9 6 0.00 -0.01 0.06 -0.02 0.05 0.06 -0.01 0.08 -0.05 10 1 0.01 0.42 -0.17 0.20 0.06 0.19 0.04 -0.19 0.14 11 1 0.00 -0.03 -0.02 0.00 -0.10 -0.06 0.10 -0.48 0.34 12 6 -0.02 -0.04 0.06 -0.05 0.03 0.04 0.00 -0.01 0.01 13 1 -0.01 -0.05 0.09 -0.05 -0.03 0.09 0.04 -0.21 0.17 14 6 -0.02 0.03 -0.17 -0.01 -0.27 -0.09 0.00 0.01 -0.03 15 1 0.03 -0.22 0.12 0.00 -0.37 -0.17 0.00 -0.02 0.02 16 1 0.30 0.03 -0.30 0.03 -0.35 -0.14 0.06 0.01 -0.05 16 17 18 A B A Frequencies -- 1110.6951 1158.9408 1163.0742 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0677 0.9484 0.6508 Raman Activ -- 2.8437 0.2464 8.5832 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.02 0.02 -0.01 -0.01 0.01 2 1 0.01 0.04 -0.01 0.01 0.17 -0.04 -0.02 0.07 -0.04 3 1 0.00 0.03 -0.01 0.04 -0.28 0.08 0.00 -0.04 -0.02 4 6 0.00 -0.01 0.00 0.04 -0.05 -0.02 0.01 -0.06 -0.04 5 1 0.04 -0.16 -0.12 -0.02 0.14 0.40 -0.10 0.45 0.31 6 6 -0.02 0.08 0.06 -0.05 0.04 -0.01 -0.01 0.04 0.03 7 1 0.10 -0.46 -0.33 -0.03 -0.11 0.23 -0.03 0.13 0.08 8 1 0.04 -0.28 -0.18 0.24 -0.09 -0.25 0.06 -0.32 -0.21 9 6 0.02 -0.08 0.06 -0.05 0.04 0.01 0.01 -0.04 0.03 10 1 -0.04 0.28 -0.18 0.24 -0.09 0.25 -0.06 0.32 -0.21 11 1 -0.10 0.46 -0.33 -0.03 -0.11 -0.23 0.03 -0.13 0.08 12 6 0.00 0.01 0.00 0.04 -0.05 0.02 -0.01 0.06 -0.04 13 1 -0.04 0.16 -0.12 -0.02 0.14 -0.40 0.10 -0.45 0.31 14 6 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.01 0.01 0.01 15 1 0.00 -0.03 -0.01 0.04 -0.28 -0.08 0.00 0.04 -0.02 16 1 -0.01 -0.04 -0.01 0.01 0.17 0.04 0.02 -0.07 -0.04 19 20 21 B A A Frequencies -- 1181.0190 1306.2949 1376.2672 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9654 0.0132 0.5826 Raman Activ -- 1.6331 1.7000 21.3712 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7498 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.14 -0.01 0.01 -0.01 -0.06 0.00 2 1 0.06 -0.11 0.11 -0.14 -0.10 -0.06 -0.12 0.58 -0.34 3 1 -0.01 0.17 -0.11 0.12 0.07 0.30 0.00 -0.12 0.06 4 6 -0.03 -0.06 -0.07 -0.11 0.02 -0.06 -0.01 0.05 0.02 5 1 -0.12 0.49 0.03 -0.12 0.18 -0.27 0.01 -0.04 -0.05 6 6 0.03 0.03 0.04 0.05 -0.03 0.05 0.00 -0.02 0.01 7 1 0.01 0.18 -0.15 0.03 0.18 -0.23 -0.01 0.02 0.04 8 1 -0.11 -0.30 -0.06 -0.25 -0.17 0.15 -0.03 -0.05 0.00 9 6 0.03 0.03 -0.04 -0.05 0.03 0.05 0.00 0.02 0.01 10 1 -0.11 -0.30 0.06 0.25 0.17 0.15 0.03 0.05 0.00 11 1 0.01 0.18 0.15 -0.03 -0.18 -0.23 0.01 -0.02 0.04 12 6 -0.03 -0.06 0.07 0.11 -0.02 -0.06 0.01 -0.05 0.02 13 1 -0.12 0.49 -0.03 0.12 -0.18 -0.27 -0.01 0.04 -0.05 14 6 0.01 0.00 -0.05 -0.14 0.01 0.01 0.01 0.06 0.00 15 1 -0.01 0.17 0.11 -0.12 -0.07 0.30 0.00 0.12 0.06 16 1 0.06 -0.11 -0.11 0.14 0.10 -0.06 0.12 -0.58 -0.34 22 23 24 B A B Frequencies -- 1386.9964 1464.0534 1465.1946 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6769 0.0428 1.3035 Raman Activ -- 11.2492 21.4599 25.8971 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 0.00 -0.03 0.01 -0.02 0.01 -0.01 2 1 0.07 -0.20 0.13 0.00 0.04 -0.02 -0.01 -0.13 0.06 3 1 -0.14 0.45 -0.36 -0.04 0.19 -0.08 -0.02 -0.01 -0.05 4 6 0.07 -0.03 0.04 -0.06 -0.01 0.00 -0.06 -0.01 -0.01 5 1 0.07 -0.01 0.09 -0.06 -0.34 0.47 -0.06 -0.35 0.49 6 6 -0.03 0.02 -0.04 0.08 0.03 -0.02 0.08 0.03 -0.01 7 1 -0.01 -0.07 0.09 0.07 0.20 -0.25 0.07 0.18 -0.24 8 1 0.16 0.11 -0.10 0.03 0.01 -0.01 0.01 0.00 0.01 9 6 -0.03 0.02 0.04 -0.08 -0.03 -0.02 0.08 0.03 0.01 10 1 0.16 0.11 0.10 -0.03 -0.01 -0.01 0.01 0.00 -0.01 11 1 -0.01 -0.07 -0.09 -0.07 -0.20 -0.25 0.07 0.18 0.24 12 6 0.07 -0.03 -0.04 0.06 0.01 0.00 -0.06 -0.01 0.01 13 1 0.07 -0.01 -0.09 0.06 0.34 0.47 -0.06 -0.35 -0.49 14 6 -0.06 -0.02 0.01 0.00 0.03 0.01 -0.02 0.01 0.01 15 1 -0.14 0.45 0.36 0.04 -0.19 -0.08 -0.02 -0.01 0.05 16 1 0.07 -0.20 -0.13 0.00 -0.04 -0.02 -0.01 -0.13 -0.06 25 26 27 A B A Frequencies -- 1484.1478 1511.4929 1614.3917 Red. masses -- 1.2420 1.3230 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0463 1.4531 2.2880 Raman Activ -- 6.8548 3.4819 11.0891 Depolar (P) -- 0.4926 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.02 0.01 -0.08 0.08 -0.01 -0.02 0.00 2 1 0.01 -0.04 0.06 -0.05 0.57 -0.24 0.17 0.01 0.07 3 1 0.07 -0.62 0.20 -0.04 0.24 -0.12 -0.03 0.16 0.09 4 6 -0.03 0.01 -0.03 -0.03 0.01 0.02 0.02 0.04 -0.06 5 1 -0.03 -0.13 0.15 -0.03 -0.06 0.04 0.02 -0.10 0.16 6 6 0.02 0.00 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 7 1 0.02 0.01 -0.04 0.01 0.09 -0.09 0.02 -0.23 0.34 8 1 -0.09 -0.04 0.06 0.06 0.02 -0.04 -0.40 -0.19 0.15 9 6 -0.02 0.00 0.01 0.02 0.00 0.01 -0.02 -0.01 -0.01 10 1 0.09 0.04 0.06 0.06 0.02 0.04 0.40 0.19 0.15 11 1 -0.02 -0.01 -0.04 0.01 0.09 0.09 -0.02 0.23 0.34 12 6 0.03 -0.01 -0.03 -0.03 0.01 -0.02 -0.02 -0.04 -0.06 13 1 0.03 0.13 0.15 -0.03 -0.06 -0.04 -0.02 0.10 0.16 14 6 0.05 -0.07 -0.02 0.01 -0.08 -0.08 0.01 0.02 0.00 15 1 -0.07 0.62 0.20 -0.04 0.24 0.12 0.03 -0.16 0.09 16 1 -0.01 0.04 0.06 -0.05 0.57 0.24 -0.17 -0.01 0.07 28 29 30 B B A Frequencies -- 1617.6881 1645.5744 1650.0088 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0634 15.8096 1.3076 Raman Activ -- 16.5136 17.8197 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.03 0.02 0.04 -0.03 -0.01 -0.05 2 1 -0.05 -0.04 -0.02 -0.46 -0.12 -0.13 0.44 0.13 0.11 3 1 0.03 -0.11 0.05 0.06 -0.21 -0.45 -0.05 0.14 0.46 4 6 -0.02 -0.05 0.07 0.00 0.01 0.00 0.00 -0.02 0.01 5 1 -0.02 0.11 -0.18 0.01 0.00 -0.02 -0.01 0.05 -0.04 6 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 7 1 -0.03 0.24 -0.36 0.00 -0.02 0.02 -0.01 0.08 -0.10 8 1 0.42 0.20 -0.16 -0.02 -0.01 0.01 0.13 0.05 -0.05 9 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.42 0.20 0.16 -0.02 -0.01 -0.01 -0.13 -0.05 -0.05 11 1 -0.03 0.24 0.36 0.00 -0.02 -0.02 0.01 -0.08 -0.10 12 6 -0.02 -0.05 -0.07 0.00 0.01 0.00 0.00 0.02 0.01 13 1 -0.02 0.11 0.18 0.01 0.00 0.02 0.01 -0.05 -0.04 14 6 0.01 0.02 0.02 0.03 0.02 -0.04 0.03 0.01 -0.05 15 1 0.03 -0.11 -0.05 0.06 -0.21 0.45 0.05 -0.14 0.46 16 1 -0.05 -0.04 0.02 -0.46 -0.12 0.13 -0.44 -0.13 0.11 31 32 33 B A B Frequencies -- 1858.1658 1858.6693 3184.3026 Red. masses -- 4.0308 4.0963 1.0616 Frc consts -- 8.1998 8.3377 6.3424 IR Inten -- 8.7255 6.5721 15.8750 Raman Activ -- 12.3801 31.8348 44.2073 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.01 0.02 -0.03 0.00 -0.02 -0.04 2 1 -0.05 0.05 -0.06 -0.02 0.06 -0.06 -0.25 0.24 0.54 3 1 0.03 -0.09 0.07 0.02 -0.06 0.10 0.30 0.04 -0.01 4 6 -0.10 -0.16 0.20 -0.10 -0.16 0.20 0.00 0.00 0.00 5 1 -0.14 0.13 -0.23 -0.14 0.12 -0.22 0.00 0.00 0.00 6 6 0.11 0.14 -0.17 0.12 0.14 -0.17 0.00 0.00 0.00 7 1 0.17 -0.16 0.29 0.17 -0.16 0.29 -0.01 0.00 0.00 8 1 -0.33 -0.04 -0.04 -0.33 -0.04 -0.05 0.00 0.00 0.00 9 6 0.11 0.14 0.17 -0.12 -0.14 -0.17 0.00 0.00 0.00 10 1 -0.33 -0.04 0.04 0.33 0.04 -0.05 0.00 0.00 0.00 11 1 0.17 -0.16 -0.29 -0.17 0.16 0.29 -0.01 0.00 0.00 12 6 -0.10 -0.16 -0.20 0.10 0.16 0.20 0.00 0.00 0.00 13 1 -0.14 0.13 0.23 0.14 -0.12 -0.22 0.00 0.00 0.00 14 6 0.01 0.02 0.02 -0.01 -0.02 -0.03 0.00 -0.02 0.04 15 1 0.03 -0.09 -0.07 -0.02 0.06 0.10 0.30 0.04 0.01 16 1 -0.05 0.05 0.06 0.02 -0.06 -0.06 -0.25 0.24 -0.54 34 35 36 A A B Frequencies -- 3197.9017 3224.9178 3241.2964 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7323 7.0801 27.2748 Raman Activ -- 185.2810 103.9961 24.5501 Depolar (P) -- 0.0848 0.7467 0.7500 Depolar (U) -- 0.1564 0.8550 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.06 0.00 0.03 0.06 0.00 -0.02 2 1 0.23 -0.22 -0.48 0.14 -0.15 -0.34 -0.10 0.11 0.24 3 1 -0.40 -0.06 0.01 0.57 0.10 0.00 -0.62 -0.11 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 -0.01 0.00 0.00 -0.06 -0.01 0.00 0.11 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.01 0.00 0.00 0.06 0.01 0.00 0.11 0.02 -0.01 14 6 -0.01 -0.02 0.04 0.06 0.00 0.03 0.06 0.00 0.02 15 1 0.40 0.06 0.01 -0.57 -0.10 0.00 -0.62 -0.11 0.00 16 1 -0.23 0.22 -0.48 -0.14 0.15 -0.34 -0.10 0.11 -0.24 37 38 39 A B B Frequencies -- 3303.1785 3304.8821 3316.4505 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0864 37.2459 6.3894 Raman Activ -- 21.0933 20.7531 6.3433 Depolar (P) -- 0.5725 0.7500 0.7500 Depolar (U) -- 0.7282 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 3 1 0.04 0.00 0.00 0.09 0.02 0.00 0.05 0.01 0.00 4 6 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 0.00 5 1 0.53 0.08 0.05 0.50 0.07 0.05 0.45 0.07 0.04 6 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 0.03 0.02 -0.02 7 1 0.29 0.05 0.02 0.31 0.05 0.02 -0.46 -0.07 -0.03 8 1 -0.17 0.15 -0.26 -0.18 0.16 -0.28 0.13 -0.11 0.20 9 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.03 0.02 0.02 10 1 0.17 -0.15 -0.26 -0.18 0.16 0.28 0.13 -0.11 -0.20 11 1 -0.29 -0.05 0.02 0.31 0.05 -0.02 -0.46 -0.07 0.03 12 6 0.04 0.01 -0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.00 13 1 -0.53 -0.08 0.05 0.50 0.07 -0.05 0.45 0.07 -0.04 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.00 0.00 0.09 0.02 0.00 0.05 0.01 0.00 16 1 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.01 -0.01 0.03 40 41 42 A A B Frequencies -- 3316.5624 3385.4821 3385.8651 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5217 7.5232 IR Inten -- 2.6028 9.9787 32.0144 Raman Activ -- 224.2365 78.1538 48.4199 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2422 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 3 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 4 6 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.43 -0.06 -0.04 -0.11 -0.02 -0.01 -0.12 -0.02 -0.01 6 6 -0.03 -0.02 0.02 0.05 -0.01 0.04 0.05 -0.01 0.04 7 1 0.47 0.08 0.03 -0.42 -0.07 -0.02 -0.42 -0.07 -0.02 8 1 -0.14 0.12 -0.21 -0.25 0.24 -0.42 -0.25 0.24 -0.42 9 6 0.03 0.02 0.02 -0.05 0.01 0.04 0.05 -0.01 -0.04 10 1 0.14 -0.12 -0.21 0.25 -0.24 -0.42 -0.25 0.24 0.42 11 1 -0.47 -0.08 0.03 0.42 0.07 -0.02 -0.42 -0.07 0.02 12 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.43 0.06 -0.04 0.11 0.02 -0.01 -0.12 -0.02 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 1 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.15997 825.360141011.67670 X -0.03798 0.00000 0.99928 Y 0.99928 0.00000 0.03798 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27570 0.10494 0.08561 Rotational constants (GHZ): 5.74466 2.18661 1.78391 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.58 141.33 163.15 416.91 556.28 (Kelvin) 669.79 695.91 982.82 1049.27 1263.52 1336.62 1512.08 1543.09 1549.97 1594.65 1598.04 1667.46 1673.40 1699.22 1879.46 1980.14 1995.58 2106.44 2108.09 2135.36 2174.70 2322.75 2327.49 2367.61 2373.99 2673.48 2674.21 4581.50 4601.06 4639.93 4663.50 4752.53 4754.98 4771.63 4771.79 4870.95 4871.50 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122191 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.367 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.625441D-56 -56.203814 -129.414064 Total V=0 0.142617D+15 14.154172 32.591186 Vib (Bot) 0.233429D-68 -68.631846 -158.030665 Vib (Bot) 1 0.324269D+01 0.510905 1.176402 Vib (Bot) 2 0.209001D+01 0.320148 0.737169 Vib (Bot) 3 0.180491D+01 0.256456 0.590511 Vib (Bot) 4 0.660044D+00 -0.180427 -0.415449 Vib (Bot) 5 0.465454D+00 -0.332123 -0.764742 Vib (Bot) 6 0.363692D+00 -0.439266 -1.011448 Vib (Bot) 7 0.344682D+00 -0.462581 -1.065132 Vib (V=0) 0.532281D+02 1.726141 3.974586 Vib (V=0) 1 0.378101D+01 0.577608 1.329991 Vib (V=0) 2 0.264899D+01 0.423080 0.974177 Vib (V=0) 3 0.237289D+01 0.375277 0.864107 Vib (V=0) 4 0.132804D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073027 0.168152 Vib (V=0) 6 0.111828D+01 0.048551 0.111793 Vib (V=0) 7 0.110729D+01 0.044263 0.101919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916715D+05 4.962234 11.425967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009271 -0.000004928 -0.000002020 2 1 -0.000004071 0.000001330 -0.000000559 3 1 -0.000001421 0.000001252 -0.000002351 4 6 -0.000014619 0.000007083 0.000002975 5 1 0.000003527 -0.000002592 0.000001128 6 6 -0.000005292 -0.000006968 -0.000000123 7 1 0.000002300 0.000001714 -0.000001494 8 1 0.000002850 0.000003111 0.000000019 9 6 0.000005290 -0.000006970 0.000000123 10 1 -0.000002849 0.000003112 -0.000000019 11 1 -0.000002299 0.000001715 0.000001494 12 6 0.000014622 0.000007077 -0.000002975 13 1 -0.000003528 -0.000002590 -0.000001128 14 6 -0.000009273 -0.000004924 0.000002020 15 1 0.000001421 0.000001251 0.000002351 16 1 0.000004072 0.000001328 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014622 RMS 0.000004744 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010282 RMS 0.000003235 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22581 0.24560 0.29870 0.33081 0.33099 Eigenvalues --- 0.36335 0.36336 0.37264 0.37522 0.38898 Eigenvalues --- 0.38925 0.39522 0.39528 0.39969 0.39980 Eigenvalues --- 0.74335 0.74429 Angle between quadratic step and forces= 47.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R2 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R3 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R4 2.93063 0.00001 0.00000 0.00000 0.00000 2.93062 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R14 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R15 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 A1 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A2 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A3 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A4 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A5 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A6 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A7 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A8 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A9 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A10 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A11 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A15 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A16 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A17 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A18 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A19 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A20 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A21 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A22 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A23 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A24 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 D1 -1.11779 0.00000 0.00000 -0.00006 -0.00006 -1.11785 D2 2.02302 0.00000 0.00000 -0.00003 -0.00003 2.02299 D3 3.11029 0.00000 0.00000 -0.00002 -0.00002 3.11027 D4 -0.03208 0.00000 0.00000 0.00001 0.00001 -0.03207 D5 0.97929 0.00000 0.00000 -0.00005 -0.00005 0.97924 D6 -2.16308 0.00000 0.00000 -0.00001 -0.00001 -2.16310 D7 -3.05695 0.00000 0.00000 0.00002 0.00002 -3.05694 D8 1.09091 0.00000 0.00000 0.00001 0.00001 1.09092 D9 -0.95069 0.00000 0.00000 0.00000 0.00000 -0.95069 D10 -1.01535 0.00000 0.00000 0.00003 0.00003 -1.01532 D11 3.13252 0.00000 0.00000 0.00002 0.00002 3.13254 D12 1.09091 0.00000 0.00000 0.00001 0.00001 1.09092 D13 1.11997 0.00000 0.00000 0.00003 0.00003 1.12000 D14 -1.01535 0.00000 0.00000 0.00003 0.00003 -1.01532 D15 -3.05695 0.00000 0.00000 0.00002 0.00002 -3.05694 D16 0.00570 0.00000 0.00000 0.00003 0.00003 0.00573 D17 -3.13879 0.00000 0.00000 -0.00008 -0.00008 -3.13886 D18 -3.13670 0.00000 0.00000 0.00007 0.00007 -3.13664 D19 0.00199 0.00000 0.00000 -0.00004 -0.00004 0.00195 D20 0.00199 0.00000 0.00000 -0.00004 -0.00004 0.00195 D21 -3.13879 0.00000 0.00000 -0.00008 -0.00008 -3.13886 D22 -3.13670 0.00000 0.00000 0.00007 0.00007 -3.13664 D23 0.00570 0.00000 0.00000 0.00003 0.00003 0.00573 D24 -2.16308 0.00000 0.00000 -0.00001 -0.00001 -2.16310 D25 -0.03208 0.00000 0.00000 0.00001 0.00001 -0.03207 D26 2.02302 0.00000 0.00000 -0.00003 -0.00003 2.02299 D27 0.97929 0.00000 0.00000 -0.00005 -0.00005 0.97924 D28 3.11029 0.00000 0.00000 -0.00002 -0.00002 3.11027 D29 -1.11779 0.00000 0.00000 -0.00006 -0.00006 -1.11785 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.173259D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3157 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2943 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9836 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5498 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.0405 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.3201 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9751 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7048 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.7048 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.9751 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(1,14,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(1,14,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(1,14,16) 108.389 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0447 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 115.9106 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.2065 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.8382 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 56.1091 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -175.1506 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 62.5047 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -54.4705 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -58.1754 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 179.4799 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.5047 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 64.1694 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -58.1754 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -175.1506 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.3267 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -179.8392 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.7198 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 0.1143 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -179.8392 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -179.7198 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 0.3267 -DE/DX = 0.0 ! ! D24 D(9,12,14,1) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) -1.8382 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) 115.9106 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) 56.1091 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.2065 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -64.0447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C6H10|WD812|08-Nov-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||f)i )step44minimizatoin||0,1|C,-0.7319707385,-1.0740256634,0.2565202952|H, -1.2119175021,-1.9910243082,-0.0755054623|H,-0.736342004,-1.078674689, 1.3414482139|C,-1.5115360624,0.1106682217,-0.2570126727|H,-1.537120446 5,0.2157417404,-1.3283963106|C,-2.1373131326,0.9868123777,0.4991195308 |H,-2.1308120685,0.9178067064,1.5714739663|H,-2.6804726633,1.811669388 3,0.0789694025|C,2.137723224,0.9859325524,-0.4991021212|H,2.6812256341 ,1.8105562428,-0.0789373995|H,2.1311934758,0.9169485646,-1.5714577775| C,1.5115819549,0.1100352549,0.2570145815|H,1.5372100164,0.2150791705,1 .3284000784|C,0.7315241728,-1.0743253426,-0.2565393459|H,0.7358935092, 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LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 15:30:28 2014.