Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6168. 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 01-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g geom=connectivity -------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4467 0.01027 -0.30775 H 1.81073 0.00237 -1.32025 C 1.05554 -1.21408 0.2537 H 0.92252 -1.27764 1.31741 H 1.36915 -2.12984 -0.21291 C 1.1134 1.20469 0.25322 H 1.37361 2.12961 -0.22616 H 0.886 1.27367 1.29837 C -1.44673 0.00988 0.30783 H -1.81069 0.00187 1.32035 C -1.11373 1.20432 -0.25323 H -0.88658 1.27324 -1.29844 H -1.37426 2.12916 0.22611 C -1.05511 -1.21423 -0.25374 H -1.36862 -2.1301 0.21275 H -0.92231 -1.27746 -1.31745 Add virtual bond connecting atoms C11 and C6 Dist= 4.32D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.10D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.4026 estimate D2E/DX2 ! ! R3 R(1,6) 1.361 estimate D2E/DX2 ! ! R4 R(3,4) 1.0739 estimate D2E/DX2 ! ! R5 R(3,5) 1.0746 estimate D2E/DX2 ! ! R6 R(3,14) 2.1708 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0738 estimate D2E/DX2 ! ! R8 R(6,8) 1.0718 estimate D2E/DX2 ! ! R9 R(6,11) 2.284 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.361 estimate D2E/DX2 ! ! R12 R(9,14) 1.4026 estimate D2E/DX2 ! ! R13 R(11,12) 1.0718 estimate D2E/DX2 ! ! R14 R(11,13) 1.0738 estimate D2E/DX2 ! ! R15 R(14,15) 1.0746 estimate D2E/DX2 ! ! R16 R(14,16) 1.0738 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.6854 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.499 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.1933 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.863 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.2554 estimate D2E/DX2 ! ! A6 A(1,3,14) 100.2332 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.571 estimate D2E/DX2 ! ! A8 A(4,3,14) 96.379 estimate D2E/DX2 ! ! A9 A(5,3,14) 100.498 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.8353 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.6867 estimate D2E/DX2 ! ! A12 A(1,6,11) 98.4678 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.551 estimate D2E/DX2 ! ! A14 A(7,6,11) 97.8998 estimate D2E/DX2 ! ! A15 A(8,6,11) 90.5358 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.504 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.6926 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.1798 estimate D2E/DX2 ! ! A19 A(6,11,9) 98.4711 estimate D2E/DX2 ! ! A20 A(6,11,12) 90.5482 estimate D2E/DX2 ! ! A21 A(6,11,13) 97.901 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.683 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.8302 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.5541 estimate D2E/DX2 ! ! A25 A(3,14,9) 100.243 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.5008 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.3908 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.2486 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8512 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.5768 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 165.0574 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 16.5219 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.7386 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -29.691 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -178.2265 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 73.513 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -11.1574 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -170.9368 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 93.3618 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -176.2942 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 23.9263 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -71.775 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -55.0107 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.5899 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 65.897 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 65.9037 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.6754 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -173.1885 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -177.5929 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 59.828 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.6851 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9353 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -66.2203 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 177.8769 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.881 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.7254 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -59.1774 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.2215 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 172.6229 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.7201 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 93.3556 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -170.9271 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -11.1656 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -71.7768 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 23.9406 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -176.298 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.7284 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 16.5392 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 165.0514 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 73.5185 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -178.2139 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -29.7017 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446702 0.010272 -0.307745 2 1 0 1.810728 0.002368 -1.320251 3 6 0 1.055536 -1.214075 0.253698 4 1 0 0.922521 -1.277642 1.317407 5 1 0 1.369153 -2.129843 -0.212911 6 6 0 1.113403 1.204691 0.253223 7 1 0 1.373611 2.129612 -0.226163 8 1 0 0.886001 1.273672 1.298368 9 6 0 -1.446728 0.009881 0.307832 10 1 0 -1.810689 0.001875 1.320353 11 6 0 -1.113729 1.204318 -0.253234 12 1 0 -0.886575 1.273237 -1.298438 13 1 0 -1.374258 2.129164 0.226109 14 6 0 -1.055113 -1.214232 -0.253736 15 1 0 -1.368616 -2.130104 0.212747 16 1 0 -0.922309 -1.277462 -1.317446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.402589 2.127760 0.000000 4 H 2.138833 3.063425 1.073876 0.000000 5 H 2.143618 2.442850 1.074575 1.807650 0.000000 6 C 1.361033 2.099443 2.419458 2.707563 3.376656 7 H 2.122169 2.431720 3.392887 3.767687 4.259478 8 H 2.119002 3.054259 2.703510 2.551646 3.755172 9 C 2.958188 3.641665 2.786095 2.879287 3.574741 10 H 3.641616 4.481902 3.291129 3.017881 4.123895 11 C 2.825690 3.337013 3.288057 3.573982 4.157278 12 H 2.832091 2.981783 3.516766 4.077064 4.224646 13 H 3.568266 4.130209 4.133027 4.251170 5.085094 14 C 2.785930 3.290990 2.170790 2.526568 2.591732 15 H 3.574652 4.123802 2.591775 2.682586 2.770661 16 H 2.879230 3.017857 2.526734 3.216496 2.682787 6 7 8 9 10 6 C 0.000000 7 H 1.073778 0.000000 8 H 1.071821 1.815101 0.000000 9 C 2.825743 3.568294 2.831952 0.000000 10 H 3.337041 4.130223 2.981624 1.075978 0.000000 11 C 2.283991 2.654008 2.532034 1.361016 2.099475 12 H 2.532244 2.644162 3.144110 2.118949 3.054245 13 H 2.654024 2.784840 2.643931 2.122096 2.431707 14 C 3.287956 4.132887 3.516620 1.402560 2.127808 15 H 4.157272 5.085040 4.224637 2.143520 2.442857 16 H 3.573822 4.250917 4.076856 2.138643 3.063315 11 12 13 14 15 11 C 0.000000 12 H 1.071821 0.000000 13 H 1.073771 1.815128 0.000000 14 C 2.419261 2.703204 3.392699 0.000000 15 H 3.376460 3.754834 4.259293 1.074576 0.000000 16 H 2.707106 2.551020 3.767217 1.073831 1.807672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446702 -0.010272 -0.307745 2 1 0 -1.810728 -0.002368 -1.320251 3 6 0 -1.055536 1.214075 0.253698 4 1 0 -0.922521 1.277642 1.317407 5 1 0 -1.369153 2.129843 -0.212911 6 6 0 -1.113403 -1.204691 0.253223 7 1 0 -1.373611 -2.129612 -0.226163 8 1 0 -0.886001 -1.273672 1.298368 9 6 0 1.446728 -0.009881 0.307832 10 1 0 1.810689 -0.001875 1.320353 11 6 0 1.113729 -1.204318 -0.253234 12 1 0 0.886575 -1.273237 -1.298438 13 1 0 1.374258 -2.129164 0.226109 14 6 0 1.055113 1.214232 -0.253736 15 1 0 1.368616 2.130104 0.212747 16 1 0 0.922309 1.277462 -1.317446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5532543 3.6054120 2.3048282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0081938216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724474. 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) = -231.615560844 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17437 -11.17371 -11.16585 -11.16506 -11.15368 Alpha occ. eigenvalues -- -11.15365 -1.08790 -1.04035 -0.93837 -0.88024 Alpha occ. eigenvalues -- -0.75729 -0.74708 -0.65276 -0.63747 -0.60261 Alpha occ. eigenvalues -- -0.57956 -0.52968 -0.51472 -0.50218 -0.49508 Alpha occ. eigenvalues -- -0.47842 -0.30704 -0.29832 Alpha virt. eigenvalues -- 0.15367 0.17278 0.28209 0.28802 0.31385 Alpha virt. eigenvalues -- 0.31712 0.32700 0.32973 0.37658 0.38198 Alpha virt. eigenvalues -- 0.38717 0.38754 0.41635 0.53865 0.53911 Alpha virt. eigenvalues -- 0.58370 0.58804 0.87211 0.87565 0.89107 Alpha virt. eigenvalues -- 0.93267 0.98276 1.00092 1.05693 1.06878 Alpha virt. eigenvalues -- 1.06967 1.08094 1.11762 1.13388 1.17847 Alpha virt. eigenvalues -- 1.23952 1.29840 1.30467 1.31878 1.34024 Alpha virt. eigenvalues -- 1.34820 1.38085 1.40284 1.40895 1.43390 Alpha virt. eigenvalues -- 1.46133 1.51142 1.60670 1.64000 1.66231 Alpha virt. eigenvalues -- 1.75702 1.85618 1.96604 2.22373 2.25714 Alpha virt. eigenvalues -- 2.64025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270653 0.405537 0.405663 -0.051358 -0.045319 0.474066 2 H 0.405537 0.463404 -0.039809 0.002148 -0.002099 -0.041544 3 C 0.405663 -0.039809 5.295776 0.394308 0.388083 -0.104438 4 H -0.051358 0.002148 0.394308 0.473693 -0.023890 0.000804 5 H -0.045319 -0.002099 0.388083 -0.023890 0.474590 0.003089 6 C 0.474066 -0.041544 -0.104438 0.000804 0.003089 5.294626 7 H -0.047347 -0.002128 0.002933 -0.000014 -0.000057 0.391461 8 H -0.052287 0.002212 0.000275 0.001795 -0.000010 0.399543 9 C -0.035109 0.000023 -0.037462 -0.002916 0.000546 -0.030334 10 H 0.000023 0.000003 0.000275 0.000231 -0.000008 0.000010 11 C -0.030332 0.000010 -0.015751 0.000310 0.000125 0.050432 12 H -0.003711 0.000259 0.000276 0.000003 -0.000005 -0.009231 13 H 0.000405 -0.000005 0.000090 -0.000004 0.000000 -0.003745 14 C -0.037476 0.000275 0.144461 -0.012415 -0.008599 -0.015754 15 H 0.000546 -0.000008 -0.008602 -0.000161 0.000033 0.000125 16 H -0.002916 0.000231 -0.012410 0.000502 -0.000161 0.000310 7 8 9 10 11 12 1 C -0.047347 -0.052287 -0.035109 0.000023 -0.030332 -0.003711 2 H -0.002128 0.002212 0.000023 0.000003 0.000010 0.000259 3 C 0.002933 0.000275 -0.037462 0.000275 -0.015751 0.000276 4 H -0.000014 0.001795 -0.002916 0.000231 0.000310 0.000003 5 H -0.000057 -0.000010 0.000546 -0.000008 0.000125 -0.000005 6 C 0.391461 0.399543 -0.030334 0.000010 0.050432 -0.009231 7 H 0.468636 -0.023295 0.000405 -0.000005 -0.003743 -0.000235 8 H -0.023295 0.465313 -0.003711 0.000259 -0.009234 0.000460 9 C 0.000405 -0.003711 5.270735 0.405542 0.474051 -0.052293 10 H -0.000005 0.000259 0.405542 0.463387 -0.041537 0.002212 11 C -0.003743 -0.009234 0.474051 -0.041537 5.294668 0.399548 12 H -0.000235 0.000460 -0.052293 0.002212 0.399548 0.465315 13 H -0.000063 -0.000235 -0.047354 -0.002129 0.391462 -0.023292 14 C 0.000091 0.000276 0.405649 -0.039799 -0.104504 0.000273 15 H 0.000000 -0.000005 -0.045329 -0.002100 0.003092 -0.000010 16 H -0.000004 0.000003 -0.051382 0.002149 0.000801 0.001798 13 14 15 16 1 C 0.000405 -0.037476 0.000546 -0.002916 2 H -0.000005 0.000275 -0.000008 0.000231 3 C 0.000090 0.144461 -0.008602 -0.012410 4 H -0.000004 -0.012415 -0.000161 0.000502 5 H 0.000000 -0.008599 0.000033 -0.000161 6 C -0.003745 -0.015754 0.000125 0.000310 7 H -0.000063 0.000091 0.000000 -0.000004 8 H -0.000235 0.000276 -0.000005 0.000003 9 C -0.047354 0.405649 -0.045329 -0.051382 10 H -0.002129 -0.039799 -0.002100 0.002149 11 C 0.391462 -0.104504 0.003092 0.000801 12 H -0.023292 0.000273 -0.000010 0.001798 13 H 0.468650 0.002935 -0.000057 -0.000014 14 C 0.002935 5.295831 0.388087 0.394321 15 H -0.000057 0.388087 0.474612 -0.023885 16 H -0.000014 0.394321 -0.023885 0.473700 Mulliken charges: 1 1 C -0.251040 2 H 0.211491 3 C -0.413668 4 H 0.216965 5 H 0.213681 6 C -0.409421 7 H 0.213365 8 H 0.218640 9 C -0.251062 10 H 0.211488 11 C -0.409398 12 H 0.218633 13 H 0.213356 14 C -0.413652 15 H 0.213662 16 H 0.216959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039549 3 C 0.016977 6 C 0.022584 9 C -0.039573 11 C 0.022591 14 C 0.016970 Electronic spatial extent (au): = 599.3885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0023 Z= -0.0001 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8686 YY= -35.6679 ZZ= -36.6053 XY= -0.0014 XZ= 1.9197 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1546 YY= 3.0460 ZZ= 2.1086 XY= -0.0014 XZ= 1.9197 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.8977 ZZZ= -0.0003 XYY= 0.0000 XXY= 0.9476 XXZ= -0.0013 XZZ= 0.0016 YZZ= -0.0693 YYZ= 0.0005 XYZ= -0.2199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.3823 YYYY= -308.4620 ZZZZ= -87.1780 XXXY= -0.0093 XXXZ= 13.8276 YYYX= -0.0032 YYYZ= 0.0023 ZZZX= 2.6592 ZZZY= 0.0013 XXYY= -117.3750 XXZZ= -79.7212 YYZZ= -68.8658 XXYZ= 0.0009 YYXZ= 4.1555 ZZXY= -0.0009 N-N= 2.270081938216D+02 E-N=-9.922748347960D+02 KE= 2.310980778658D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005312 -0.000067067 -0.000038323 2 1 -0.000001159 -0.000002790 -0.000000685 3 6 -0.027102755 0.000046093 -0.006487097 4 1 0.000014344 0.000025599 -0.000030881 5 1 0.000008910 0.000012163 0.000003045 6 6 0.001306487 -0.000021535 0.000358979 7 1 0.000012610 -0.000001162 0.000003900 8 1 0.000012348 0.000012179 0.000004303 9 6 0.000037429 -0.000059582 0.000036141 10 1 0.000000985 -0.000003700 0.000002706 11 6 -0.001341656 0.000008378 -0.000350814 12 1 0.000003069 0.000018916 0.000000000 13 1 -0.000004775 0.000012549 -0.000009451 14 6 0.027047615 0.000016960 0.006521412 15 1 0.000004658 -0.000000199 -0.000013314 16 1 0.000007202 0.000003199 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.027102755 RMS 0.005690858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025838641 RMS 0.002858639 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071606 RMS(Int)= 0.00014031 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446083 0.010242 -0.307832 2 1 0 1.810150 0.002291 -1.320322 3 6 0 1.054340 -1.214028 0.253406 4 1 0 0.921280 -1.277621 1.317107 5 1 0 1.367684 -2.129845 -0.213291 6 6 0 1.113291 1.204719 0.253302 7 1 0 1.373828 2.129605 -0.225975 8 1 0 0.885847 1.273691 1.298439 9 6 0 -1.446108 0.009851 0.307919 10 1 0 -1.810111 0.001798 1.320424 11 6 0 -1.113617 1.204347 -0.253313 12 1 0 -0.886422 1.273256 -1.298509 13 1 0 -1.374474 2.129157 0.225920 14 6 0 -1.053917 -1.214185 -0.253444 15 1 0 -1.367147 -2.130106 0.213127 16 1 0 -0.921068 -1.277441 -1.317146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.402600 2.127746 0.000000 4 H 2.138793 3.063380 1.073876 0.000000 5 H 2.143608 2.442805 1.074575 1.807673 0.000000 6 C 1.361028 2.099461 2.419466 2.707501 3.376647 7 H 2.122174 2.431756 3.392899 3.767637 4.259473 8 H 2.119027 3.054293 2.703559 2.551626 3.755203 9 C 2.957012 3.640666 2.784438 2.877597 3.573147 10 H 3.640616 4.481053 3.289657 3.016193 4.122446 11 C 2.825053 3.336445 3.287148 3.573120 4.156355 12 H 2.831470 2.981162 3.515903 4.076297 4.223717 13 H 3.567945 4.129922 4.132406 4.250565 5.084431 14 C 2.784273 3.289518 2.168328 2.524293 2.589246 15 H 3.573059 4.122354 2.589290 2.680000 2.767875 16 H 2.877541 3.016169 2.524459 3.214581 2.680200 6 7 8 9 10 6 C 0.000000 7 H 1.073778 0.000000 8 H 1.071821 1.815089 0.000000 9 C 2.825105 3.567974 2.831331 0.000000 10 H 3.336473 4.129937 2.981004 1.075978 0.000000 11 C 2.283808 2.654097 2.531916 1.361011 2.099494 12 H 2.532126 2.644313 3.144053 2.118974 3.054278 13 H 2.654112 2.785205 2.644082 2.122102 2.431743 14 C 3.287047 4.132267 3.515757 1.402571 2.127793 15 H 4.156350 5.084377 4.223709 2.143510 2.442813 16 H 3.572960 4.250313 4.076089 2.138603 3.063270 11 12 13 14 15 11 C 0.000000 12 H 1.071821 0.000000 13 H 1.073771 1.815116 0.000000 14 C 2.419269 2.703253 3.392711 0.000000 15 H 3.376451 3.754865 4.259289 1.074576 0.000000 16 H 2.707044 2.551000 3.767166 1.073831 1.807695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446083 -0.010232 -0.307832 2 1 0 -1.810150 -0.002281 -1.320322 3 6 0 -1.054340 1.214038 0.253406 4 1 0 -0.921280 1.277630 1.317107 5 1 0 -1.367684 2.129855 -0.213291 6 6 0 -1.113291 -1.204710 0.253302 7 1 0 -1.373827 -2.129595 -0.225975 8 1 0 -0.885847 -1.273681 1.298439 9 6 0 1.446108 -0.009841 0.307919 10 1 0 1.810111 -0.001787 1.320424 11 6 0 1.113617 -1.204337 -0.253313 12 1 0 0.886422 -1.273246 -1.298509 13 1 0 1.374474 -2.129147 0.225920 14 6 0 1.053917 1.214195 -0.253444 15 1 0 1.367147 2.130116 0.213127 16 1 0 0.921068 1.277451 -1.317146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533710 3.6087029 2.3061670 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0473233615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724474. 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) = -231.615689909 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115776 0.000198198 -0.000035180 2 1 -0.000002053 0.000005188 -0.000002034 3 6 -0.027311056 -0.000077304 -0.006434159 4 1 0.000093416 0.000013206 -0.000013233 5 1 0.000056793 0.000010666 0.000024417 6 6 0.001486088 -0.000155832 0.000316839 7 1 -0.000000183 -0.000000614 -0.000005992 8 1 -0.000000020 0.000010008 -0.000001662 9 6 -0.000083715 0.000205642 0.000032998 10 1 0.000001878 0.000004281 0.000004063 11 6 -0.001521248 -0.000126000 -0.000308661 12 1 0.000015436 0.000016746 0.000005961 13 1 0.000008011 0.000013102 0.000000443 14 6 0.027255945 -0.000106375 0.006468438 15 1 -0.000043230 -0.000001700 -0.000034686 16 1 -0.000071839 -0.000009212 -0.000017551 ------------------------------------------------------------------- Cartesian Forces: Max 0.027311056 RMS 0.005731714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025787348 RMS 0.002853944 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072199 RMS(Int)= 0.00013987 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446061 0.010302 -0.307832 2 1 0 1.810134 0.002446 -1.320321 3 6 0 1.055423 -1.214122 0.253780 4 1 0 0.922357 -1.277663 1.317483 5 1 0 1.369353 -2.129842 -0.212714 6 6 0 1.112203 1.204662 0.252944 7 1 0 1.372126 2.129618 -0.226529 8 1 0 0.884751 1.273653 1.298078 9 6 0 -1.446087 0.009911 0.307919 10 1 0 -1.810095 0.001953 1.320423 11 6 0 -1.112529 1.204290 -0.252955 12 1 0 -0.885326 1.273218 -1.298148 13 1 0 -1.372772 2.129171 0.226475 14 6 0 -1.054999 -1.214279 -0.253818 15 1 0 -1.368816 -2.130103 0.212550 16 1 0 -0.922145 -1.277483 -1.317522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.402576 2.127774 0.000000 4 H 2.138871 3.063469 1.073876 0.000000 5 H 2.143629 2.442894 1.074575 1.807628 0.000000 6 C 1.361039 2.099426 2.419450 2.707623 3.376666 7 H 2.122164 2.431684 3.392874 3.767736 4.259483 8 H 2.118979 3.054228 2.703463 2.551667 3.755144 9 C 2.956969 3.640631 2.785451 2.878644 3.574395 10 H 3.640581 4.481024 3.290556 3.017237 4.123584 11 C 2.824005 3.335514 3.287174 3.573111 4.156656 12 H 2.830380 2.980076 3.515942 4.076302 4.224046 13 H 3.566639 4.128731 4.132128 4.250227 5.084420 14 C 2.785286 3.290416 2.170607 2.526448 2.591801 15 H 3.574306 4.123492 2.591844 2.682723 2.770997 16 H 2.878587 3.017213 2.526614 3.216433 2.682924 6 7 8 9 10 6 C 0.000000 7 H 1.073778 0.000000 8 H 1.071821 1.815114 0.000000 9 C 2.824057 3.566667 2.830241 0.000000 10 H 3.335542 4.128746 2.979918 1.075978 0.000000 11 C 2.281527 2.651497 2.529751 1.361022 2.099459 12 H 2.529962 2.641567 3.142222 2.118926 3.054214 13 H 2.651513 2.782027 2.641336 2.122091 2.431671 14 C 3.287073 4.131988 3.515795 1.402547 2.127821 15 H 4.156650 5.084366 4.224037 2.143531 2.442902 16 H 3.572951 4.249974 4.076093 2.138681 3.063359 11 12 13 14 15 11 C 0.000000 12 H 1.071821 0.000000 13 H 1.073771 1.815140 0.000000 14 C 2.419253 2.703157 3.392686 0.000000 15 H 3.376470 3.754806 4.259298 1.074576 0.000000 16 H 2.707166 2.551041 3.767265 1.073831 1.807650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446061 -0.010314 -0.307832 2 1 0 -1.810134 -0.002459 -1.320321 3 6 0 -1.055424 1.214111 0.253780 4 1 0 -0.922359 1.277652 1.317483 5 1 0 -1.369356 2.129830 -0.212714 6 6 0 -1.112201 -1.204673 0.252944 7 1 0 -1.372123 -2.129630 -0.226529 8 1 0 -0.884749 -1.273664 1.298078 9 6 0 1.446087 -0.009919 0.307919 10 1 0 1.810095 -0.001961 1.320423 11 6 0 1.112530 -1.204298 -0.252955 12 1 0 0.885328 -1.273227 -1.298148 13 1 0 1.372775 -2.129179 0.226475 14 6 0 1.054998 1.214271 -0.253818 15 1 0 1.368813 2.130095 0.212550 16 1 0 0.922143 1.277475 -1.317522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5532639 3.6088254 2.3061961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0467951623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724474. 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) = -231.615563798 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122608 -0.000305261 -0.000027587 2 1 -0.000005423 -0.000009932 -0.000002657 3 6 -0.026930869 0.000167920 -0.006525616 4 1 0.000001646 0.000031360 -0.000035782 5 1 -0.000006424 0.000012811 -0.000009787 6 6 0.001178319 0.000084284 0.000421331 7 1 0.000042446 0.000000050 0.000018590 8 1 0.000088337 0.000022289 0.000020382 9 6 -0.000090425 -0.000297809 0.000025398 10 1 0.000005248 -0.000010846 0.000004683 11 6 -0.001213504 0.000114224 -0.000413200 12 1 -0.000072898 0.000029001 -0.000016062 13 1 -0.000034610 0.000013747 -0.000024137 14 6 0.026875672 0.000138749 0.006559942 15 1 0.000019988 0.000000446 -0.000000478 16 1 0.000019886 0.000008966 0.000004978 ------------------------------------------------------------------- Cartesian Forces: Max 0.026930869 RMS 0.005658136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025693023 RMS 0.002843404 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04286 0.00779 0.01552 0.01790 0.02357 Eigenvalues --- 0.02404 0.03530 0.04710 0.05931 0.06091 Eigenvalues --- 0.06194 0.06325 0.06685 0.07079 0.07345 Eigenvalues --- 0.07855 0.07893 0.08096 0.08256 0.08306 Eigenvalues --- 0.08901 0.09402 0.11157 0.13849 0.15246 Eigenvalues --- 0.15530 0.16900 0.22048 0.36484 0.36485 Eigenvalues --- 0.36658 0.36659 0.36745 0.36751 0.36757 Eigenvalues --- 0.36758 0.37001 0.37001 0.42750 0.44939 Eigenvalues --- 0.50890 0.52020 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 A12 1 0.67096 -0.56122 -0.11503 -0.11501 0.11041 A19 D41 D5 D2 R2 1 0.11039 -0.09379 -0.09378 -0.09372 -0.09371 RFO step: Lambda0=7.512683178D-03 Lambda=-8.12432348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.02332199 RMS(Int)= 0.00884775 Iteration 2 RMS(Cart)= 0.01233344 RMS(Int)= 0.00029399 Iteration 3 RMS(Cart)= 0.00003088 RMS(Int)= 0.00029345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00008 0.00008 2.03340 R2 2.65051 0.00006 0.00000 -0.01943 -0.01941 2.63110 R3 2.57198 -0.00004 0.00000 0.01802 0.01800 2.58997 R4 2.02933 -0.00003 0.00000 -0.00065 -0.00065 2.02868 R5 2.03065 -0.00001 0.00000 0.00007 0.00007 2.03072 R6 4.10220 -0.02584 0.00000 -0.02546 -0.02546 4.07674 R7 2.02915 0.00000 0.00000 0.00028 0.00028 2.02943 R8 2.02545 0.00000 0.00000 0.00004 0.00004 2.02549 R9 4.31612 -0.00064 0.00000 -0.28588 -0.28588 4.03024 R10 2.03330 0.00000 0.00000 0.00008 0.00008 2.03339 R11 2.57195 -0.00001 0.00000 0.01806 0.01803 2.58998 R12 2.65045 0.00009 0.00000 -0.01938 -0.01935 2.63110 R13 2.02545 0.00000 0.00000 0.00004 0.00004 2.02549 R14 2.02913 0.00001 0.00000 0.00029 0.00029 2.02943 R15 2.03065 -0.00001 0.00000 0.00008 0.00008 2.03073 R16 2.02925 0.00000 0.00000 -0.00061 -0.00061 2.02864 A1 2.05400 -0.00022 0.00000 0.00157 0.00152 2.05552 A2 2.06820 0.00023 0.00000 0.00297 0.00289 2.07109 A3 2.13268 -0.00001 0.00000 -0.01103 -0.01130 2.12137 A4 2.07455 -0.00049 0.00000 0.00470 0.00454 2.07909 A5 2.08140 -0.00021 0.00000 0.00127 0.00125 2.08265 A6 1.74940 0.00260 0.00000 -0.01075 -0.01060 1.73880 A7 1.99964 0.00024 0.00000 0.00261 0.00261 2.00225 A8 1.68213 -0.00027 0.00000 -0.01062 -0.01066 1.67147 A9 1.75402 -0.00157 0.00000 0.00533 0.00528 1.75930 A10 2.10897 0.00008 0.00000 -0.00709 -0.00766 2.10131 A11 2.10638 0.00030 0.00000 -0.00817 -0.00970 2.09668 A12 1.71859 -0.00255 0.00000 0.03747 0.03760 1.75618 A13 2.01674 -0.00013 0.00000 -0.00798 -0.00855 2.00820 A14 1.70867 0.00163 0.00000 -0.00137 -0.00133 1.70734 A15 1.58015 0.00030 0.00000 0.03149 0.03160 1.61174 A16 2.06828 0.00021 0.00000 0.00292 0.00284 2.07112 A17 2.05412 -0.00024 0.00000 0.00152 0.00147 2.05559 A18 2.13244 0.00002 0.00000 -0.01093 -0.01120 2.12124 A19 1.71865 -0.00257 0.00000 0.03745 0.03757 1.75622 A20 1.58036 0.00030 0.00000 0.03141 0.03151 1.61188 A21 1.70869 0.00164 0.00000 -0.00139 -0.00135 1.70734 A22 2.10632 0.00030 0.00000 -0.00816 -0.00969 2.09663 A23 2.10889 0.00009 0.00000 -0.00705 -0.00761 2.10127 A24 2.01680 -0.00014 0.00000 -0.00801 -0.00858 2.00822 A25 1.74957 0.00257 0.00000 -0.01083 -0.01067 1.73890 A26 1.75407 -0.00156 0.00000 0.00530 0.00526 1.75933 A27 1.68234 -0.00028 0.00000 -0.01070 -0.01073 1.67160 A28 2.08128 -0.00019 0.00000 0.00133 0.00132 2.08260 A29 2.07434 -0.00047 0.00000 0.00477 0.00462 2.07896 A30 1.99974 0.00023 0.00000 0.00257 0.00256 2.00231 D1 2.88080 -0.00011 0.00000 0.01115 0.01112 2.89191 D2 0.28836 0.00071 0.00000 -0.00659 -0.00660 0.28176 D3 -1.60114 0.00099 0.00000 -0.00650 -0.00655 -1.60769 D4 -0.51821 -0.00009 0.00000 -0.01731 -0.01728 -0.53548 D5 -3.11064 0.00074 0.00000 -0.03504 -0.03499 3.13755 D6 1.28304 0.00102 0.00000 -0.03496 -0.03495 1.24810 D7 -0.19473 0.00069 0.00000 -0.04059 -0.04045 -0.23518 D8 -2.98341 -0.00013 0.00000 0.03852 0.03829 -2.94512 D9 1.62947 0.00101 0.00000 -0.01988 -0.01987 1.60961 D10 -3.07691 0.00073 0.00000 -0.01170 -0.01159 -3.08851 D11 0.41759 -0.00009 0.00000 0.06741 0.06714 0.48474 D12 -1.25271 0.00105 0.00000 0.00901 0.00899 -1.24372 D13 -0.96012 0.00019 0.00000 -0.00512 -0.00514 -0.96526 D14 -3.09953 0.00005 0.00000 -0.00468 -0.00470 -3.10422 D15 1.15012 0.00023 0.00000 -0.00569 -0.00565 1.14447 D16 1.15024 0.00023 0.00000 -0.00572 -0.00569 1.14455 D17 -0.98917 0.00009 0.00000 -0.00528 -0.00525 -0.99442 D18 -3.02271 0.00027 0.00000 -0.00629 -0.00620 -3.02891 D19 -3.09958 0.00006 0.00000 -0.00464 -0.00466 -3.10424 D20 1.04419 -0.00007 0.00000 -0.00420 -0.00421 1.03998 D21 -0.98934 0.00011 0.00000 -0.00520 -0.00517 -0.99451 D22 0.95880 0.00029 0.00000 -0.00019 0.00024 0.95905 D23 -1.15576 0.00019 0.00000 -0.00135 -0.00147 -1.15723 D24 3.10454 0.00016 0.00000 0.00189 0.00214 3.10668 D25 3.10461 0.00015 0.00000 0.00185 0.00210 3.10671 D26 0.99004 0.00005 0.00000 0.00068 0.00039 0.99044 D27 -1.03284 0.00001 0.00000 0.00392 0.00400 -1.02884 D28 -1.15578 0.00020 0.00000 -0.00135 -0.00146 -1.15724 D29 3.01284 0.00010 0.00000 -0.00251 -0.00317 3.00967 D30 0.98995 0.00006 0.00000 0.00073 0.00044 0.99039 D31 1.62936 0.00101 0.00000 -0.01987 -0.01985 1.60951 D32 -2.98324 -0.00014 0.00000 0.03842 0.03819 -2.94505 D33 -0.19488 0.00070 0.00000 -0.04055 -0.04041 -0.23529 D34 -1.25274 0.00105 0.00000 0.00903 0.00901 -1.24373 D35 0.41784 -0.00010 0.00000 0.06732 0.06705 0.48489 D36 -3.07698 0.00074 0.00000 -0.01165 -0.01155 -3.08853 D37 -1.60096 0.00098 0.00000 -0.00655 -0.00660 -1.60757 D38 0.28866 0.00070 0.00000 -0.00669 -0.00670 0.28196 D39 2.88069 -0.00010 0.00000 0.01120 0.01117 2.89186 D40 1.28314 0.00101 0.00000 -0.03501 -0.03500 1.24814 D41 -3.11042 0.00072 0.00000 -0.03515 -0.03510 3.13766 D42 -0.51839 -0.00008 0.00000 -0.01726 -0.01723 -0.53562 Item Value Threshold Converged? Maximum Force 0.025839 0.000450 NO RMS Force 0.002859 0.000300 NO Maximum Displacement 0.141997 0.001800 NO RMS Displacement 0.034831 0.001200 NO Predicted change in Energy=-3.679946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424443 0.006246 -0.311293 2 1 0 1.790711 -0.002560 -1.323026 3 6 0 1.048683 -1.209750 0.253255 4 1 0 0.903171 -1.270008 1.315169 5 1 0 1.367686 -2.125747 -0.209325 6 6 0 1.039267 1.201345 0.238070 7 1 0 1.298497 2.127615 -0.239572 8 1 0 0.843452 1.271941 1.289505 9 6 0 -1.424489 0.005858 0.311334 10 1 0 -1.790695 -0.003053 1.323083 11 6 0 -1.039612 1.201034 -0.238073 12 1 0 -0.843958 1.271621 -1.289540 13 1 0 -1.299116 2.127235 0.239553 14 6 0 -1.048322 -1.209970 -0.253298 15 1 0 -1.367140 -2.126080 0.209193 16 1 0 -0.902939 -1.269997 -1.315223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076026 0.000000 3 C 1.392320 2.119569 0.000000 4 H 2.132118 3.058467 1.073530 0.000000 5 H 2.135184 2.434585 1.074613 1.808907 0.000000 6 C 1.370556 2.109757 2.411161 2.699305 3.373064 7 H 2.126315 2.440039 3.382793 3.757305 4.254032 8 H 2.121813 3.057281 2.697169 2.542779 3.750412 9 C 2.916175 3.606760 2.756384 2.837872 3.551206 10 H 3.606713 4.452904 3.265381 2.976936 4.102373 11 C 2.739425 3.261363 3.227113 3.506140 4.106505 12 H 2.775569 2.926797 3.481308 4.036935 4.195276 13 H 3.495683 4.065060 4.080173 4.189067 5.039958 14 C 2.756285 3.265313 2.157319 2.504400 2.584120 15 H 3.551148 4.102323 2.584144 2.666525 2.766663 16 H 2.837847 2.976946 2.504512 3.190767 2.666656 6 7 8 9 10 6 C 0.000000 7 H 1.073927 0.000000 8 H 1.071841 1.810338 0.000000 9 C 2.739461 3.495712 2.775489 0.000000 10 H 3.261366 4.065064 2.926681 1.076021 0.000000 11 C 2.132709 2.515016 2.425788 1.370557 2.109777 12 H 2.425916 2.534812 3.082016 2.121784 3.057270 13 H 2.515017 2.641430 2.534664 2.126291 2.440044 14 C 3.227059 4.080100 3.481225 1.392317 2.119609 15 H 4.106505 5.039933 4.195275 2.135153 2.434624 16 H 3.506054 4.188927 4.036823 2.132020 3.058417 11 12 13 14 15 11 C 0.000000 12 H 1.071842 0.000000 13 H 1.073926 1.810351 0.000000 14 C 2.411068 2.697008 3.382712 0.000000 15 H 3.372982 3.750238 4.253967 1.074616 0.000000 16 H 2.699061 2.542432 3.757056 1.073511 1.808923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427534 -0.006869 -0.296846 2 1 0 -1.804029 0.001951 -1.304817 3 6 0 -1.046043 1.209114 0.263872 4 1 0 -0.889783 1.269363 1.324259 5 1 0 -1.369691 2.125122 -0.195449 6 6 0 -1.036845 -1.201981 0.248583 7 1 0 -1.300924 -2.128242 -0.226414 8 1 0 -0.830393 -1.272586 1.297980 9 6 0 1.427558 -0.006559 0.296896 10 1 0 1.803991 0.002338 1.304884 11 6 0 1.037105 -1.201723 -0.248590 12 1 0 0.830811 -1.272299 -1.298022 13 1 0 1.301409 -2.127932 0.226380 14 6 0 1.045724 1.209281 -0.263892 15 1 0 1.369233 2.125381 0.195350 16 1 0 0.889595 1.269317 -1.324290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5819000 3.7850152 2.3812949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2582682722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000002 -0.004538 0.000014 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.616394250 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002500584 -0.010190034 -0.000377115 2 1 -0.000143233 0.000568254 0.000029903 3 6 -0.010635994 0.003852809 -0.005271482 4 1 -0.000974491 -0.000313469 -0.000246692 5 1 -0.001011193 -0.000396103 -0.000128613 6 6 -0.008118921 0.006102198 0.001626903 7 1 0.001818589 0.000225541 0.000534456 8 1 0.002836205 0.000151897 0.001133470 9 6 -0.002471994 -0.010186027 0.000370928 10 1 0.000141547 0.000566618 -0.000028267 11 6 0.008094250 0.006113443 -0.001621173 12 1 -0.002826170 0.000155067 -0.001130754 13 1 -0.001814731 0.000229932 -0.000537452 14 6 0.010599053 0.003846058 0.005288935 15 1 0.001019016 -0.000400198 0.000123556 16 1 0.000987481 -0.000325986 0.000233396 ------------------------------------------------------------------- Cartesian Forces: Max 0.010635994 RMS 0.004014760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013223379 RMS 0.002028809 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05762 0.00798 0.01597 0.01952 0.02366 Eigenvalues --- 0.02422 0.03545 0.04659 0.06009 0.06059 Eigenvalues --- 0.06123 0.06299 0.06827 0.07201 0.07236 Eigenvalues --- 0.07835 0.07889 0.08107 0.08166 0.08475 Eigenvalues --- 0.09011 0.09346 0.11227 0.14010 0.15096 Eigenvalues --- 0.15420 0.16908 0.22058 0.36484 0.36485 Eigenvalues --- 0.36658 0.36659 0.36745 0.36751 0.36757 Eigenvalues --- 0.36757 0.37000 0.37001 0.42664 0.44771 Eigenvalues --- 0.50872 0.51808 Eigenvectors required to have negative eigenvalues: R6 R9 A12 A19 D41 1 0.60439 -0.59107 0.10921 0.10921 -0.10571 D5 R12 R2 A6 A25 1 -0.10569 -0.10439 -0.10436 -0.10296 -0.10295 RFO step: Lambda0=3.643907643D-04 Lambda=-5.37771536D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.03263433 RMS(Int)= 0.00079815 Iteration 2 RMS(Cart)= 0.00058397 RMS(Int)= 0.00059735 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00059735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00008 0.00000 -0.00024 -0.00024 2.03315 R2 2.63110 -0.00342 0.00000 -0.01217 -0.01208 2.61902 R3 2.58997 0.00713 0.00000 0.02627 0.02618 2.61616 R4 2.02868 -0.00009 0.00000 0.00000 0.00000 2.02868 R5 2.03072 0.00009 0.00000 0.00109 0.00109 2.03182 R6 4.07674 -0.01322 0.00000 -0.18954 -0.18938 3.88736 R7 2.02943 0.00040 0.00000 0.00223 0.00223 2.03166 R8 2.02549 0.00060 0.00000 0.00252 0.00252 2.02800 R9 4.03024 -0.00077 0.00000 -0.20013 -0.20028 3.82995 R10 2.03339 -0.00008 0.00000 -0.00023 -0.00023 2.03315 R11 2.58998 0.00713 0.00000 0.02627 0.02618 2.61615 R12 2.63110 -0.00341 0.00000 -0.01217 -0.01208 2.61902 R13 2.02549 0.00060 0.00000 0.00252 0.00252 2.02801 R14 2.02943 0.00040 0.00000 0.00223 0.00223 2.03166 R15 2.03073 0.00009 0.00000 0.00109 0.00109 2.03182 R16 2.02864 -0.00008 0.00000 0.00003 0.00003 2.02867 A1 2.05552 0.00044 0.00000 0.00607 0.00595 2.06147 A2 2.07109 -0.00063 0.00000 -0.00590 -0.00596 2.06512 A3 2.12137 0.00014 0.00000 -0.01144 -0.01222 2.10916 A4 2.07909 0.00013 0.00000 0.00023 0.00008 2.07917 A5 2.08265 0.00005 0.00000 0.00051 0.00053 2.08318 A6 1.73880 0.00208 0.00000 0.02214 0.02252 1.76132 A7 2.00225 0.00010 0.00000 -0.00609 -0.00610 1.99615 A8 1.67147 -0.00136 0.00000 -0.00500 -0.00517 1.66630 A9 1.75930 -0.00138 0.00000 -0.00771 -0.00792 1.75138 A10 2.10131 0.00002 0.00000 -0.01313 -0.01438 2.08693 A11 2.09668 -0.00054 0.00000 -0.01618 -0.01839 2.07829 A12 1.75618 -0.00209 0.00000 0.01822 0.01827 1.77446 A13 2.00820 -0.00033 0.00000 -0.01394 -0.01650 1.99170 A14 1.70734 0.00173 0.00000 0.03029 0.03044 1.73778 A15 1.61174 0.00259 0.00000 0.05686 0.05714 1.66888 A16 2.07112 -0.00064 0.00000 -0.00593 -0.00599 2.06513 A17 2.05559 0.00043 0.00000 0.00601 0.00590 2.06149 A18 2.12124 0.00016 0.00000 -0.01134 -0.01212 2.10912 A19 1.75622 -0.00210 0.00000 0.01820 0.01825 1.77447 A20 1.61188 0.00259 0.00000 0.05676 0.05703 1.66891 A21 1.70734 0.00173 0.00000 0.03028 0.03043 1.73777 A22 2.09663 -0.00054 0.00000 -0.01615 -0.01834 2.07828 A23 2.10127 0.00002 0.00000 -0.01310 -0.01435 2.08692 A24 2.00822 -0.00034 0.00000 -0.01397 -0.01652 1.99170 A25 1.73890 0.00206 0.00000 0.02207 0.02245 1.76134 A26 1.75933 -0.00138 0.00000 -0.00774 -0.00794 1.75139 A27 1.67160 -0.00136 0.00000 -0.00510 -0.00527 1.66634 A28 2.08260 0.00005 0.00000 0.00055 0.00057 2.08317 A29 2.07896 0.00014 0.00000 0.00033 0.00018 2.07914 A30 2.00231 0.00009 0.00000 -0.00613 -0.00614 1.99616 D1 2.89191 0.00043 0.00000 -0.00021 -0.00023 2.89168 D2 0.28176 -0.00017 0.00000 0.01262 0.01275 0.29451 D3 -1.60769 0.00012 0.00000 0.00738 0.00742 -1.60027 D4 -0.53548 0.00012 0.00000 -0.04575 -0.04584 -0.58132 D5 3.13755 -0.00048 0.00000 -0.03292 -0.03286 3.10469 D6 1.24810 -0.00018 0.00000 -0.03816 -0.03819 1.20991 D7 -0.23518 -0.00097 0.00000 -0.05693 -0.05633 -0.29152 D8 -2.94512 0.00140 0.00000 0.06154 0.06098 -2.88415 D9 1.60961 -0.00025 0.00000 -0.01282 -0.01268 1.59693 D10 -3.08851 -0.00084 0.00000 -0.01287 -0.01251 -3.10102 D11 0.48474 0.00153 0.00000 0.10559 0.10480 0.58953 D12 -1.24372 -0.00011 0.00000 0.03124 0.03114 -1.21258 D13 -0.96526 0.00004 0.00000 0.00244 0.00259 -0.96266 D14 -3.10422 -0.00027 0.00000 -0.00303 -0.00295 -3.10717 D15 1.14447 0.00028 0.00000 0.00630 0.00638 1.15085 D16 1.14455 0.00027 0.00000 0.00624 0.00632 1.15087 D17 -0.99442 -0.00003 0.00000 0.00077 0.00078 -0.99364 D18 -3.02891 0.00052 0.00000 0.01010 0.01011 -3.01881 D19 -3.10424 -0.00027 0.00000 -0.00302 -0.00294 -3.10717 D20 1.03998 -0.00057 0.00000 -0.00849 -0.00848 1.03150 D21 -0.99451 -0.00002 0.00000 0.00084 0.00085 -0.99366 D22 0.95905 -0.00022 0.00000 -0.00059 -0.00054 0.95851 D23 -1.15723 0.00004 0.00000 -0.00077 -0.00070 -1.15793 D24 3.10668 -0.00025 0.00000 0.00025 0.00002 3.10671 D25 3.10671 -0.00026 0.00000 0.00023 0.00000 3.10672 D26 0.99044 0.00001 0.00000 0.00005 -0.00016 0.99028 D27 -1.02884 -0.00029 0.00000 0.00108 0.00056 -1.02827 D28 -1.15724 0.00004 0.00000 -0.00075 -0.00069 -1.15793 D29 3.00967 0.00031 0.00000 -0.00093 -0.00085 3.00882 D30 0.99039 0.00001 0.00000 0.00009 -0.00012 0.99027 D31 1.60951 -0.00024 0.00000 -0.01277 -0.01264 1.59688 D32 -2.94505 0.00139 0.00000 0.06146 0.06090 -2.88415 D33 -0.23529 -0.00097 0.00000 -0.05686 -0.05627 -0.29155 D34 -1.24373 -0.00011 0.00000 0.03123 0.03113 -1.21259 D35 0.48489 0.00152 0.00000 0.10546 0.10467 0.58956 D36 -3.08853 -0.00083 0.00000 -0.01286 -0.01250 -3.10102 D37 -1.60757 0.00012 0.00000 0.00730 0.00734 -1.60022 D38 0.28196 -0.00018 0.00000 0.01248 0.01262 0.29458 D39 2.89186 0.00044 0.00000 -0.00015 -0.00017 2.89169 D40 1.24814 -0.00019 0.00000 -0.03819 -0.03822 1.20992 D41 3.13766 -0.00049 0.00000 -0.03301 -0.03294 3.10472 D42 -0.53562 0.00013 0.00000 -0.04564 -0.04573 -0.58135 Item Value Threshold Converged? Maximum Force 0.013223 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.109359 0.001800 NO RMS Displacement 0.032622 0.001200 NO Predicted change in Energy=-2.792457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402216 0.000406 -0.312080 2 1 0 1.771170 -0.002105 -1.322735 3 6 0 1.000424 -1.205886 0.239476 4 1 0 0.851626 -1.271504 1.300616 5 1 0 1.309815 -2.125959 -0.222888 6 6 0 0.986199 1.203400 0.232279 7 1 0 1.279512 2.126539 -0.234240 8 1 0 0.844223 1.274229 1.293658 9 6 0 -1.402265 0.000019 0.312074 10 1 0 -1.771184 -0.002614 1.322741 11 6 0 -0.986565 1.203126 -0.232275 12 1 0 -0.844639 1.273999 -1.293660 13 1 0 -1.280125 2.126178 0.234259 14 6 0 -1.000131 -1.206138 -0.239529 15 1 0 -1.309284 -2.126311 0.222793 16 1 0 -0.851352 -1.271649 -1.300677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075898 0.000000 3 C 1.385926 2.117461 0.000000 4 H 2.126428 3.055963 1.073529 0.000000 5 H 2.130240 2.435830 1.075192 1.805850 0.000000 6 C 1.384410 2.118369 2.409339 2.699001 3.375876 7 H 2.131092 2.440834 3.377477 3.753075 4.252621 8 H 2.124235 3.055122 2.699383 2.545753 3.752061 9 C 2.873097 3.569775 2.689310 2.770200 3.487312 10 H 3.569751 4.421178 3.209850 2.913710 4.048472 11 C 2.675665 3.201060 3.158166 3.442745 4.044287 12 H 2.762951 2.910626 3.450303 4.010882 4.165086 13 H 3.465884 4.032892 4.037769 4.150388 4.999744 14 C 2.689291 3.209850 2.057102 2.409424 2.486403 15 H 3.487299 4.048470 2.486406 2.561626 2.656749 16 H 2.770201 2.913734 2.409454 3.109157 2.561663 6 7 8 9 10 6 C 0.000000 7 H 1.075108 0.000000 8 H 1.073173 1.802882 0.000000 9 C 2.675679 3.465902 2.762938 0.000000 10 H 3.201053 4.032893 2.910589 1.075897 0.000000 11 C 2.026724 2.446999 2.384389 1.384409 2.118374 12 H 2.384416 2.522144 3.089736 2.124230 3.055123 13 H 2.446988 2.602160 2.522102 2.131086 2.440837 14 C 3.158162 4.037763 3.450293 1.385926 2.117470 15 H 4.044294 4.999748 4.165095 2.130234 2.435842 16 H 3.442733 4.150367 4.010865 2.126407 3.055955 11 12 13 14 15 11 C 0.000000 12 H 1.073175 0.000000 13 H 1.075107 1.802885 0.000000 14 C 2.409313 2.699342 3.377454 0.000000 15 H 3.375854 3.752018 4.252605 1.075192 0.000000 16 H 2.698940 2.545667 3.753012 1.073527 1.805854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408714 -0.000878 -0.281393 2 1 0 -1.799636 0.001688 -1.283754 3 6 0 -0.994835 1.205359 0.261274 4 1 0 -0.822906 1.270948 1.318914 5 1 0 -1.314133 2.125474 -0.194220 6 6 0 -0.981061 -1.203929 0.253746 7 1 0 -1.284596 -2.127027 -0.206268 8 1 0 -0.815962 -1.274786 1.311774 9 6 0 1.408721 -0.000835 0.281407 10 1 0 1.799610 0.001742 1.283781 11 6 0 0.981096 -1.203886 -0.253751 12 1 0 0.816031 -1.274730 -1.311786 13 1 0 1.284656 -2.126978 0.206257 14 6 0 0.994790 1.205376 -0.261278 15 1 0 1.314070 2.125508 0.194195 16 1 0 0.822894 1.270917 -1.318925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5970486 4.0088962 2.4658358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6898826464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000002 -0.005617 0.000047 Ang= -0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619114037 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003883655 -0.005079352 -0.001166785 2 1 -0.000128255 0.000158062 -0.000071431 3 6 -0.000753121 0.001553939 -0.000738230 4 1 0.000526577 -0.000398740 0.000167250 5 1 -0.000050184 -0.000236303 0.000069864 6 6 -0.005977812 0.003742963 0.001033478 7 1 0.001519995 0.000003914 0.000172804 8 1 0.001524290 0.000255418 0.000860050 9 6 -0.003874835 -0.005080413 0.001165481 10 1 0.000127220 0.000157842 0.000070953 11 6 0.005971852 0.003749451 -0.001032263 12 1 -0.001522590 0.000255535 -0.000858874 13 1 -0.001519621 0.000004871 -0.000173605 14 6 0.000744497 0.001552056 0.000740514 15 1 0.000051943 -0.000237725 -0.000070588 16 1 -0.000523612 -0.000401519 -0.000168616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977812 RMS 0.002067316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004884270 RMS 0.000871282 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06058 0.00821 0.01592 0.02198 0.02377 Eigenvalues --- 0.02472 0.03539 0.04578 0.05967 0.06158 Eigenvalues --- 0.06232 0.06281 0.07032 0.07102 0.07259 Eigenvalues --- 0.07806 0.07946 0.08074 0.08278 0.08442 Eigenvalues --- 0.09165 0.09383 0.11411 0.14308 0.14869 Eigenvalues --- 0.15224 0.16951 0.22070 0.36484 0.36485 Eigenvalues --- 0.36658 0.36659 0.36745 0.36751 0.36757 Eigenvalues --- 0.36757 0.37001 0.37001 0.42578 0.44697 Eigenvalues --- 0.50836 0.51724 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D35 A12 1 0.61951 -0.56032 -0.12114 -0.12106 -0.11279 A19 D41 D5 D7 D33 1 -0.11279 0.11062 0.11059 0.11045 0.11041 RFO step: Lambda0=7.732847566D-05 Lambda=-4.64249773D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01125389 RMS(Int)= 0.00013296 Iteration 2 RMS(Cart)= 0.00011610 RMS(Int)= 0.00008355 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00002 0.00000 0.00010 0.00010 2.03325 R2 2.61902 -0.00059 0.00000 0.00411 0.00411 2.62313 R3 2.61616 0.00488 0.00000 0.00814 0.00814 2.62430 R4 2.02868 0.00012 0.00000 0.00074 0.00074 2.02942 R5 2.03182 0.00016 0.00000 0.00080 0.00080 2.03261 R6 3.88736 0.00035 0.00000 -0.07066 -0.07064 3.81672 R7 2.03166 0.00034 0.00000 0.00129 0.00129 2.03295 R8 2.02800 0.00067 0.00000 0.00220 0.00220 2.03020 R9 3.82995 0.00025 0.00000 0.00413 0.00411 3.83406 R10 2.03315 0.00002 0.00000 0.00010 0.00010 2.03325 R11 2.61615 0.00488 0.00000 0.00815 0.00814 2.62430 R12 2.61902 -0.00059 0.00000 0.00411 0.00411 2.62313 R13 2.02801 0.00066 0.00000 0.00220 0.00220 2.03020 R14 2.03166 0.00034 0.00000 0.00130 0.00130 2.03295 R15 2.03182 0.00016 0.00000 0.00080 0.00080 2.03261 R16 2.02867 0.00012 0.00000 0.00074 0.00074 2.02942 A1 2.06147 0.00039 0.00000 0.00170 0.00168 2.06315 A2 2.06512 -0.00016 0.00000 -0.00217 -0.00217 2.06295 A3 2.10916 -0.00034 0.00000 -0.00528 -0.00543 2.10372 A4 2.07917 0.00018 0.00000 -0.00341 -0.00370 2.07547 A5 2.08318 -0.00025 0.00000 -0.00422 -0.00432 2.07886 A6 1.76132 0.00063 0.00000 0.01754 0.01757 1.77890 A7 1.99615 -0.00015 0.00000 -0.00767 -0.00776 1.98840 A8 1.66630 -0.00019 0.00000 0.01161 0.01160 1.67791 A9 1.75138 -0.00003 0.00000 -0.00028 -0.00029 1.75110 A10 2.08693 -0.00045 0.00000 -0.00920 -0.00930 2.07763 A11 2.07829 -0.00028 0.00000 -0.00326 -0.00341 2.07488 A12 1.77446 -0.00023 0.00000 0.00054 0.00057 1.77503 A13 1.99170 -0.00016 0.00000 -0.00431 -0.00461 1.98708 A14 1.73778 0.00083 0.00000 0.01804 0.01806 1.75584 A15 1.66888 0.00118 0.00000 0.01417 0.01416 1.68305 A16 2.06513 -0.00016 0.00000 -0.00218 -0.00219 2.06295 A17 2.06149 0.00039 0.00000 0.00169 0.00166 2.06315 A18 2.10912 -0.00034 0.00000 -0.00524 -0.00540 2.10372 A19 1.77447 -0.00023 0.00000 0.00052 0.00056 1.77503 A20 1.66891 0.00118 0.00000 0.01414 0.01414 1.68305 A21 1.73777 0.00083 0.00000 0.01804 0.01806 1.75583 A22 2.07828 -0.00028 0.00000 -0.00326 -0.00340 2.07488 A23 2.08692 -0.00045 0.00000 -0.00918 -0.00929 2.07764 A24 1.99170 -0.00017 0.00000 -0.00431 -0.00462 1.98708 A25 1.76134 0.00063 0.00000 0.01752 0.01755 1.77890 A26 1.75139 -0.00003 0.00000 -0.00029 -0.00029 1.75109 A27 1.66634 -0.00019 0.00000 0.01157 0.01157 1.67791 A28 2.08317 -0.00025 0.00000 -0.00421 -0.00430 2.07887 A29 2.07914 0.00018 0.00000 -0.00339 -0.00368 2.07547 A30 1.99616 -0.00015 0.00000 -0.00768 -0.00777 1.98840 D1 2.89168 -0.00039 0.00000 -0.01716 -0.01711 2.87457 D2 0.29451 0.00011 0.00000 0.01586 0.01584 0.31035 D3 -1.60027 -0.00017 0.00000 0.00631 0.00633 -1.59395 D4 -0.58132 -0.00080 0.00000 -0.03696 -0.03692 -0.61824 D5 3.10469 -0.00030 0.00000 -0.00394 -0.00396 3.10073 D6 1.20991 -0.00058 0.00000 -0.01348 -0.01347 1.19643 D7 -0.29152 -0.00108 0.00000 -0.02052 -0.02044 -0.31196 D8 -2.88415 0.00076 0.00000 0.01425 0.01421 -2.86994 D9 1.59693 -0.00041 0.00000 -0.00189 -0.00188 1.59504 D10 -3.10102 -0.00077 0.00000 -0.00139 -0.00136 -3.10238 D11 0.58953 0.00107 0.00000 0.03337 0.03330 0.62283 D12 -1.21258 -0.00010 0.00000 0.01723 0.01720 -1.19538 D13 -0.96266 -0.00035 0.00000 0.00359 0.00355 -0.95911 D14 -3.10717 -0.00029 0.00000 0.00222 0.00218 -3.10499 D15 1.15085 -0.00007 0.00000 0.00733 0.00738 1.15822 D16 1.15087 -0.00007 0.00000 0.00732 0.00736 1.15823 D17 -0.99364 -0.00001 0.00000 0.00594 0.00599 -0.98765 D18 -3.01881 0.00020 0.00000 0.01106 0.01119 -3.00762 D19 -3.10717 -0.00029 0.00000 0.00223 0.00219 -3.10498 D20 1.03150 -0.00023 0.00000 0.00085 0.00082 1.03232 D21 -0.99366 -0.00001 0.00000 0.00597 0.00601 -0.98765 D22 0.95851 0.00010 0.00000 0.00123 0.00117 0.95968 D23 -1.15793 0.00010 0.00000 0.00026 0.00028 -1.15765 D24 3.10671 -0.00016 0.00000 -0.00204 -0.00211 3.10459 D25 3.10672 -0.00016 0.00000 -0.00205 -0.00213 3.10459 D26 0.99028 -0.00016 0.00000 -0.00302 -0.00302 0.98726 D27 -1.02827 -0.00042 0.00000 -0.00532 -0.00541 -1.03368 D28 -1.15793 0.00010 0.00000 0.00026 0.00027 -1.15765 D29 3.00882 0.00010 0.00000 -0.00072 -0.00062 3.00820 D30 0.99027 -0.00016 0.00000 -0.00301 -0.00301 0.98726 D31 1.59688 -0.00041 0.00000 -0.00186 -0.00185 1.59503 D32 -2.88415 0.00075 0.00000 0.01424 0.01421 -2.86995 D33 -0.29155 -0.00108 0.00000 -0.02049 -0.02041 -0.31197 D34 -1.21259 -0.00010 0.00000 0.01724 0.01721 -1.19538 D35 0.58956 0.00106 0.00000 0.03334 0.03327 0.62283 D36 -3.10102 -0.00077 0.00000 -0.00139 -0.00135 -3.10238 D37 -1.60022 -0.00017 0.00000 0.00628 0.00629 -1.59393 D38 0.29458 0.00011 0.00000 0.01581 0.01579 0.31036 D39 2.89169 -0.00038 0.00000 -0.01715 -0.01711 2.87458 D40 1.20992 -0.00058 0.00000 -0.01349 -0.01348 1.19644 D41 3.10472 -0.00030 0.00000 -0.00396 -0.00399 3.10073 D42 -0.58135 -0.00079 0.00000 -0.03693 -0.03688 -0.61823 Item Value Threshold Converged? Maximum Force 0.004884 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.038947 0.001800 NO RMS Displacement 0.011254 0.001200 NO Predicted change in Energy=-1.958242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406220 -0.000424 -0.310549 2 1 0 1.775899 -0.000231 -1.320999 3 6 0 0.982748 -1.205441 0.232983 4 1 0 0.848647 -1.276947 1.296097 5 1 0 1.291057 -2.125709 -0.230693 6 6 0 0.986685 1.205800 0.234933 7 1 0 1.300122 2.125158 -0.227526 8 1 0 0.857064 1.276921 1.299049 9 6 0 -1.406267 -0.000812 0.310529 10 1 0 -1.775931 -0.000743 1.320984 11 6 0 -0.987058 1.205540 -0.234925 12 1 0 -0.857462 1.276719 -1.299040 13 1 0 -1.300735 2.124806 0.227555 14 6 0 -0.982472 -1.205701 -0.233040 15 1 0 -1.290527 -2.126068 0.230608 16 1 0 -0.848351 -1.277137 -1.296155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075951 0.000000 3 C 1.388100 2.120491 0.000000 4 H 2.126432 3.055977 1.073921 0.000000 5 H 2.129900 2.437519 1.075613 1.802002 0.000000 6 C 1.388718 2.120918 2.411245 2.703545 3.377633 7 H 2.129847 2.437072 3.377230 3.754940 4.250878 8 H 2.126967 3.056146 2.704517 2.553884 3.755843 9 C 2.880247 3.576040 2.676666 2.772093 3.476157 10 H 3.576030 4.426689 3.200837 2.918514 4.040989 11 C 2.681017 3.204273 3.148318 3.446242 4.035721 12 H 2.780731 2.926717 3.448853 4.020790 4.163414 13 H 3.483356 4.047156 4.037929 4.163358 4.999425 14 C 2.676667 3.200847 2.019720 2.386698 2.452621 15 H 3.476156 4.040994 2.452619 2.536205 2.622474 16 H 2.772094 2.918526 2.386699 3.098318 2.536208 6 7 8 9 10 6 C 0.000000 7 H 1.075793 0.000000 8 H 1.074338 1.801731 0.000000 9 C 2.681016 3.483359 2.780726 0.000000 10 H 3.204263 4.047152 2.926700 1.075951 0.000000 11 C 2.028899 2.465146 2.399783 1.388719 2.120918 12 H 2.399788 2.554047 3.112822 2.126966 3.056145 13 H 2.465140 2.640371 2.554037 2.129852 2.437079 14 C 3.148319 4.037930 3.448854 1.388102 2.120493 15 H 4.035723 4.999427 4.163418 2.129906 2.437528 16 H 3.446239 4.163353 4.020788 2.126432 3.055979 11 12 13 14 15 11 C 0.000000 12 H 1.074337 0.000000 13 H 1.075793 1.801731 0.000000 14 C 2.411246 2.704513 3.377234 0.000000 15 H 3.377637 3.755840 4.250887 1.075613 0.000000 16 H 2.703541 2.553874 3.754938 1.073921 1.802002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413078 0.000415 -0.277788 2 1 0 -1.806128 0.000285 -1.279378 3 6 0 -0.976930 1.205366 0.255774 4 1 0 -0.818159 1.276840 1.315486 5 1 0 -1.295800 2.125683 -0.200607 6 6 0 -0.981149 -1.205874 0.257790 7 1 0 -1.305370 -2.125183 -0.197274 8 1 0 -0.826854 -1.277027 1.318606 9 6 0 1.413078 0.000410 0.277791 10 1 0 1.806114 0.000278 1.279386 11 6 0 0.981147 -1.205877 -0.257791 12 1 0 0.826857 -1.277025 -1.318608 13 1 0 1.305357 -2.125192 0.197269 14 6 0 0.976935 1.205364 -0.255774 15 1 0 1.295803 2.125684 0.200602 16 1 0 0.818165 1.276833 -1.315487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941906 4.0262085 2.4697755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7368212175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000943 0.000009 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619306804 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406056 0.001160469 -0.000454718 2 1 -0.000093943 0.000005003 0.000031383 3 6 -0.001230797 -0.000837260 0.000521363 4 1 0.000527918 -0.000114557 0.000266767 5 1 0.000402473 -0.000156642 0.000076515 6 6 0.000093991 -0.000189924 -0.000052366 7 1 -0.000097952 0.000111063 -0.000085635 8 1 -0.000297937 0.000021681 -0.000152995 9 6 -0.000405276 0.001159690 0.000453967 10 1 0.000093325 0.000004853 -0.000031285 11 6 -0.000093931 -0.000190095 0.000052541 12 1 0.000298162 0.000021825 0.000152727 13 1 0.000097590 0.000110280 0.000085772 14 6 0.001231023 -0.000835528 -0.000520921 15 1 -0.000402578 -0.000156066 -0.000076426 16 1 -0.000528125 -0.000114793 -0.000266688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231023 RMS 0.000454504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273678 RMS 0.000248919 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06115 0.00817 0.01480 0.02048 0.02381 Eigenvalues --- 0.02498 0.03536 0.04545 0.05979 0.06146 Eigenvalues --- 0.06255 0.06299 0.07065 0.07122 0.07235 Eigenvalues --- 0.07763 0.07996 0.08010 0.08421 0.08607 Eigenvalues --- 0.09241 0.09363 0.11505 0.14441 0.14767 Eigenvalues --- 0.15129 0.16971 0.22074 0.36484 0.36485 Eigenvalues --- 0.36658 0.36659 0.36745 0.36751 0.36756 Eigenvalues --- 0.36757 0.37001 0.37005 0.42601 0.44871 Eigenvalues --- 0.50839 0.51718 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D35 A12 1 -0.61130 0.56791 0.11613 0.11605 0.11087 A19 D41 D5 R12 R2 1 0.11086 -0.11067 -0.11063 -0.10746 -0.10744 RFO step: Lambda0=7.496380116D-07 Lambda=-2.99600324D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265506 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 -0.00006 0.00000 -0.00019 -0.00019 2.03307 R2 2.62313 0.00127 0.00000 0.00216 0.00216 2.62528 R3 2.62430 -0.00010 0.00000 0.00111 0.00111 2.62541 R4 2.02942 0.00021 0.00000 0.00060 0.00060 2.03002 R5 2.03261 0.00022 0.00000 0.00067 0.00067 2.03329 R6 3.81672 0.00023 0.00000 -0.00158 -0.00158 3.81514 R7 2.03295 0.00010 0.00000 0.00038 0.00038 2.03333 R8 2.03020 -0.00011 0.00000 -0.00023 -0.00023 2.02997 R9 3.83406 -0.00048 0.00000 -0.01144 -0.01144 3.82263 R10 2.03325 -0.00006 0.00000 -0.00018 -0.00018 2.03307 R11 2.62430 -0.00010 0.00000 0.00111 0.00111 2.62541 R12 2.62313 0.00127 0.00000 0.00215 0.00215 2.62528 R13 2.03020 -0.00011 0.00000 -0.00023 -0.00023 2.02997 R14 2.03295 0.00010 0.00000 0.00038 0.00038 2.03333 R15 2.03261 0.00022 0.00000 0.00067 0.00067 2.03329 R16 2.02942 0.00021 0.00000 0.00060 0.00060 2.03002 A1 2.06315 -0.00002 0.00000 -0.00025 -0.00025 2.06290 A2 2.06295 -0.00003 0.00000 -0.00073 -0.00073 2.06222 A3 2.10372 0.00005 0.00000 0.00006 0.00006 2.10378 A4 2.07547 -0.00010 0.00000 -0.00066 -0.00067 2.07480 A5 2.07886 -0.00003 0.00000 -0.00163 -0.00164 2.07723 A6 1.77890 -0.00024 0.00000 -0.00031 -0.00031 1.77859 A7 1.98840 -0.00012 0.00000 -0.00229 -0.00231 1.98608 A8 1.67791 0.00048 0.00000 0.00544 0.00544 1.68335 A9 1.75110 0.00023 0.00000 0.00337 0.00337 1.75447 A10 2.07763 0.00003 0.00000 -0.00042 -0.00042 2.07721 A11 2.07488 0.00006 0.00000 0.00037 0.00037 2.07526 A12 1.77503 0.00015 0.00000 0.00166 0.00166 1.77669 A13 1.98708 0.00003 0.00000 -0.00043 -0.00043 1.98665 A14 1.75584 -0.00013 0.00000 -0.00053 -0.00053 1.75531 A15 1.68305 -0.00025 0.00000 -0.00036 -0.00036 1.68268 A16 2.06295 -0.00003 0.00000 -0.00073 -0.00073 2.06222 A17 2.06315 -0.00002 0.00000 -0.00025 -0.00025 2.06290 A18 2.10372 0.00005 0.00000 0.00006 0.00006 2.10378 A19 1.77503 0.00015 0.00000 0.00167 0.00167 1.77669 A20 1.68305 -0.00025 0.00000 -0.00037 -0.00037 1.68269 A21 1.75583 -0.00013 0.00000 -0.00052 -0.00052 1.75531 A22 2.07488 0.00006 0.00000 0.00038 0.00038 2.07526 A23 2.07764 0.00003 0.00000 -0.00043 -0.00043 2.07721 A24 1.98708 0.00003 0.00000 -0.00043 -0.00043 1.98666 A25 1.77890 -0.00023 0.00000 -0.00031 -0.00031 1.77859 A26 1.75109 0.00023 0.00000 0.00337 0.00337 1.75446 A27 1.67791 0.00048 0.00000 0.00544 0.00544 1.68335 A28 2.07887 -0.00003 0.00000 -0.00164 -0.00164 2.07723 A29 2.07547 -0.00010 0.00000 -0.00066 -0.00067 2.07480 A30 1.98840 -0.00012 0.00000 -0.00229 -0.00231 1.98609 D1 2.87457 -0.00028 0.00000 -0.00492 -0.00492 2.86964 D2 0.31035 0.00023 0.00000 0.00438 0.00437 0.31472 D3 -1.59395 0.00012 0.00000 0.00116 0.00116 -1.59279 D4 -0.61824 -0.00026 0.00000 -0.00800 -0.00800 -0.62624 D5 3.10073 0.00024 0.00000 0.00130 0.00129 3.10202 D6 1.19643 0.00013 0.00000 -0.00192 -0.00192 1.19451 D7 -0.31196 0.00007 0.00000 -0.00247 -0.00247 -0.31443 D8 -2.86994 -0.00016 0.00000 -0.00145 -0.00145 -2.87139 D9 1.59504 0.00002 0.00000 -0.00219 -0.00219 1.59286 D10 -3.10238 0.00005 0.00000 0.00051 0.00051 -3.10186 D11 0.62283 -0.00017 0.00000 0.00153 0.00153 0.62436 D12 -1.19538 0.00001 0.00000 0.00080 0.00080 -1.19458 D13 -0.95911 0.00001 0.00000 0.00110 0.00110 -0.95801 D14 -3.10499 0.00004 0.00000 0.00174 0.00174 -3.10325 D15 1.15822 0.00000 0.00000 0.00203 0.00203 1.16025 D16 1.15823 0.00000 0.00000 0.00203 0.00202 1.16025 D17 -0.98765 0.00003 0.00000 0.00266 0.00266 -0.98499 D18 -3.00762 -0.00002 0.00000 0.00295 0.00295 -3.00467 D19 -3.10498 0.00004 0.00000 0.00173 0.00173 -3.10325 D20 1.03232 0.00007 0.00000 0.00236 0.00237 1.03470 D21 -0.98765 0.00003 0.00000 0.00266 0.00266 -0.98499 D22 0.95968 -0.00002 0.00000 -0.00013 -0.00012 0.95955 D23 -1.15765 -0.00005 0.00000 -0.00084 -0.00084 -1.15849 D24 3.10459 0.00001 0.00000 -0.00019 -0.00019 3.10441 D25 3.10459 0.00001 0.00000 -0.00018 -0.00018 3.10441 D26 0.98726 -0.00001 0.00000 -0.00089 -0.00089 0.98637 D27 -1.03368 0.00005 0.00000 -0.00024 -0.00024 -1.03392 D28 -1.15765 -0.00005 0.00000 -0.00083 -0.00083 -1.15849 D29 3.00820 -0.00008 0.00000 -0.00155 -0.00155 3.00665 D30 0.98726 -0.00001 0.00000 -0.00090 -0.00090 0.98637 D31 1.59503 0.00002 0.00000 -0.00218 -0.00218 1.59285 D32 -2.86995 -0.00016 0.00000 -0.00145 -0.00145 -2.87139 D33 -0.31197 0.00007 0.00000 -0.00246 -0.00246 -0.31443 D34 -1.19538 0.00001 0.00000 0.00080 0.00080 -1.19458 D35 0.62283 -0.00017 0.00000 0.00153 0.00153 0.62436 D36 -3.10238 0.00005 0.00000 0.00051 0.00051 -3.10187 D37 -1.59393 0.00012 0.00000 0.00115 0.00115 -1.59279 D38 0.31036 0.00023 0.00000 0.00437 0.00436 0.31473 D39 2.87458 -0.00028 0.00000 -0.00494 -0.00493 2.86965 D40 1.19644 0.00013 0.00000 -0.00192 -0.00192 1.19452 D41 3.10073 0.00024 0.00000 0.00130 0.00129 3.10203 D42 -0.61823 -0.00026 0.00000 -0.00801 -0.00800 -0.62624 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.009122 0.001800 NO RMS Displacement 0.002654 0.001200 NO Predicted change in Energy=-1.460280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405743 -0.000056 -0.309982 2 1 0 1.774615 0.000681 -1.320622 3 6 0 0.982244 -1.206486 0.233307 4 1 0 0.853474 -1.279538 1.297295 5 1 0 1.294497 -2.125870 -0.230311 6 6 0 0.983627 1.206300 0.234716 7 1 0 1.296844 2.125858 -0.227961 8 1 0 0.853123 1.278237 1.298543 9 6 0 -1.405787 -0.000443 0.309960 10 1 0 -1.774655 0.000167 1.320601 11 6 0 -0.983998 1.206039 -0.234708 12 1 0 -0.853515 1.278039 -1.298534 13 1 0 -1.297462 2.125501 0.227992 14 6 0 -0.981965 -1.206744 -0.233363 15 1 0 -1.293969 -2.126224 0.230231 16 1 0 -0.853176 -1.279731 -1.297353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389241 2.121273 0.000000 4 H 2.127302 3.056297 1.074238 0.000000 5 H 2.130214 2.437521 1.075970 1.801211 0.000000 6 C 1.389306 2.120909 2.412787 2.706548 3.378794 7 H 2.130280 2.436914 3.378795 3.757619 4.251729 8 H 2.127622 3.056358 2.706520 2.557775 3.757680 9 C 2.879068 3.574039 2.676398 2.777620 3.478630 10 H 3.574036 4.424181 3.199799 2.923226 4.042902 11 C 2.677909 3.200319 3.147289 3.449845 4.036481 12 H 2.777591 2.922191 3.448103 4.024095 4.164331 13 H 3.480621 4.043602 4.037230 4.167040 5.000245 14 C 2.676400 3.199803 2.018885 2.391035 2.455011 15 H 3.478630 4.042905 2.455010 2.543033 2.629117 16 H 2.777622 2.923231 2.391036 3.105616 2.543035 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074214 1.801545 0.000000 9 C 2.677908 3.480622 2.777589 0.000000 10 H 3.200316 4.043602 2.922186 1.075853 0.000000 11 C 2.022846 2.459340 2.393969 1.389306 2.120909 12 H 2.393970 2.547346 3.107640 2.127622 3.056359 13 H 2.459338 2.634069 2.547342 2.130280 2.436915 14 C 3.147289 4.037231 3.448103 1.389239 2.121272 15 H 4.036481 5.000246 4.164332 2.130212 2.437520 16 H 3.449844 4.167039 4.024094 2.127301 3.056296 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.075993 1.801545 0.000000 14 C 2.412784 2.706517 3.378793 0.000000 15 H 3.378791 3.757676 4.251727 1.075969 0.000000 16 H 2.706544 2.557770 3.757615 1.074238 1.801211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412542 0.000010 -0.277460 2 1 0 -1.804628 -0.000663 -1.279323 3 6 0 -0.976456 1.206375 0.255927 4 1 0 -0.823167 1.279395 1.316662 5 1 0 -1.299194 2.125808 -0.200356 6 6 0 -0.978140 -1.206411 0.257343 7 1 0 -1.302074 -2.125920 -0.197994 8 1 0 -0.823141 -1.278381 1.317877 9 6 0 1.412541 0.000001 0.277462 10 1 0 1.804623 -0.000673 1.279326 11 6 0 0.978133 -1.206416 -0.257344 12 1 0 0.823135 -1.278384 -1.317878 13 1 0 1.302060 -2.125927 0.197994 14 6 0 0.976465 1.206367 -0.255928 15 1 0 1.299207 2.125799 0.200354 16 1 0 0.823177 1.279386 -1.316663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895421 4.0330165 2.4708577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7400682957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000024 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322452 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030461 0.000692221 -0.000068307 2 1 -0.000018518 -0.000036230 -0.000016098 3 6 -0.000426348 -0.000276182 0.000160755 4 1 0.000039265 0.000030542 0.000034441 5 1 0.000112848 0.000013506 -0.000003787 6 6 0.000301867 -0.000384013 -0.000101305 7 1 -0.000035200 -0.000015984 -0.000017424 8 1 -0.000069728 -0.000023921 -0.000008055 9 6 -0.000030951 0.000692633 0.000068609 10 1 0.000018454 -0.000036092 0.000015952 11 6 -0.000301610 -0.000383554 0.000101275 12 1 0.000069712 -0.000023929 0.000008188 13 1 0.000035122 -0.000015736 0.000017446 14 6 0.000426784 -0.000276887 -0.000160960 15 1 -0.000112881 0.000013187 0.000003805 16 1 -0.000039277 0.000030438 -0.000034535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692633 RMS 0.000208544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427319 RMS 0.000088243 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06117 0.00875 0.01723 0.01868 0.02382 Eigenvalues --- 0.02503 0.03536 0.04542 0.05992 0.06132 Eigenvalues --- 0.06252 0.06256 0.07058 0.07164 0.07281 Eigenvalues --- 0.07763 0.07978 0.08020 0.08172 0.08433 Eigenvalues --- 0.09249 0.09378 0.11515 0.14541 0.14754 Eigenvalues --- 0.15147 0.16976 0.22074 0.36484 0.36486 Eigenvalues --- 0.36648 0.36658 0.36739 0.36748 0.36757 Eigenvalues --- 0.36758 0.37001 0.37007 0.42597 0.44223 Eigenvalues --- 0.50839 0.51827 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R2 D2 1 -0.60027 0.54975 0.11391 0.11391 0.11338 D38 D41 D5 D42 D4 1 0.11337 0.11263 0.11259 -0.10551 -0.10547 RFO step: Lambda0=1.807143816D-06 Lambda=-1.80754524D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089991 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 0.00002 0.00002 2.03309 R2 2.62528 0.00030 0.00000 -0.00003 -0.00003 2.62525 R3 2.62541 -0.00043 0.00000 -0.00016 -0.00016 2.62525 R4 2.03002 0.00003 0.00000 0.00004 0.00004 2.03006 R5 2.03329 0.00002 0.00000 0.00005 0.00005 2.03334 R6 3.81514 -0.00011 0.00000 0.00278 0.00278 3.81792 R7 2.03333 -0.00002 0.00000 -0.00003 -0.00003 2.03330 R8 2.02997 0.00000 0.00000 0.00004 0.00004 2.03001 R9 3.82263 0.00004 0.00000 -0.00442 -0.00442 3.81821 R10 2.03307 0.00001 0.00000 0.00002 0.00002 2.03309 R11 2.62541 -0.00043 0.00000 -0.00016 -0.00016 2.62525 R12 2.62528 0.00030 0.00000 -0.00003 -0.00003 2.62525 R13 2.02997 0.00000 0.00000 0.00004 0.00004 2.03001 R14 2.03333 -0.00002 0.00000 -0.00003 -0.00003 2.03330 R15 2.03329 0.00002 0.00000 0.00005 0.00005 2.03334 R16 2.03002 0.00003 0.00000 0.00004 0.00004 2.03006 A1 2.06290 -0.00003 0.00000 0.00002 0.00002 2.06292 A2 2.06222 0.00007 0.00000 0.00049 0.00049 2.06271 A3 2.10378 -0.00005 0.00000 -0.00067 -0.00067 2.10312 A4 2.07480 -0.00001 0.00000 0.00011 0.00011 2.07491 A5 2.07723 -0.00004 0.00000 -0.00030 -0.00030 2.07693 A6 1.77859 -0.00004 0.00000 -0.00073 -0.00073 1.77786 A7 1.98608 0.00001 0.00000 0.00029 0.00029 1.98638 A8 1.68335 0.00007 0.00000 -0.00012 -0.00012 1.68323 A9 1.75447 0.00005 0.00000 0.00071 0.00071 1.75518 A10 2.07721 -0.00004 0.00000 -0.00025 -0.00025 2.07695 A11 2.07526 0.00004 0.00000 -0.00037 -0.00037 2.07489 A12 1.77669 0.00006 0.00000 0.00097 0.00097 1.77766 A13 1.98665 0.00002 0.00000 -0.00009 -0.00009 1.98656 A14 1.75531 -0.00001 0.00000 -0.00018 -0.00018 1.75513 A15 1.68268 -0.00009 0.00000 0.00046 0.00047 1.68315 A16 2.06222 0.00007 0.00000 0.00049 0.00049 2.06271 A17 2.06290 -0.00003 0.00000 0.00002 0.00002 2.06292 A18 2.10378 -0.00005 0.00000 -0.00067 -0.00067 2.10312 A19 1.77669 0.00005 0.00000 0.00097 0.00097 1.77766 A20 1.68269 -0.00009 0.00000 0.00046 0.00046 1.68315 A21 1.75531 -0.00001 0.00000 -0.00018 -0.00018 1.75513 A22 2.07526 0.00004 0.00000 -0.00037 -0.00037 2.07489 A23 2.07721 -0.00004 0.00000 -0.00025 -0.00025 2.07695 A24 1.98666 0.00002 0.00000 -0.00009 -0.00009 1.98656 A25 1.77859 -0.00004 0.00000 -0.00073 -0.00073 1.77786 A26 1.75446 0.00005 0.00000 0.00071 0.00071 1.75518 A27 1.68335 0.00007 0.00000 -0.00012 -0.00012 1.68323 A28 2.07723 -0.00004 0.00000 -0.00030 -0.00030 2.07693 A29 2.07480 -0.00001 0.00000 0.00012 0.00012 2.07491 A30 1.98609 0.00001 0.00000 0.00029 0.00029 1.98638 D1 2.86964 -0.00001 0.00000 0.00091 0.00091 2.87055 D2 0.31472 0.00007 0.00000 0.00061 0.00061 0.31533 D3 -1.59279 0.00004 0.00000 0.00035 0.00035 -1.59244 D4 -0.62624 0.00000 0.00000 0.00054 0.00054 -0.62570 D5 3.10202 0.00008 0.00000 0.00024 0.00024 3.10226 D6 1.19451 0.00005 0.00000 -0.00002 -0.00002 1.19449 D7 -0.31443 0.00003 0.00000 -0.00094 -0.00094 -0.31537 D8 -2.87139 -0.00002 0.00000 0.00040 0.00040 -2.87099 D9 1.59286 0.00004 0.00000 -0.00063 -0.00063 1.59223 D10 -3.10186 0.00004 0.00000 -0.00048 -0.00048 -3.10234 D11 0.62436 -0.00001 0.00000 0.00086 0.00086 0.62522 D12 -1.19458 0.00005 0.00000 -0.00017 -0.00017 -1.19475 D13 -0.95801 -0.00003 0.00000 -0.00109 -0.00109 -0.95910 D14 -3.10325 0.00001 0.00000 -0.00077 -0.00077 -3.10402 D15 1.16025 -0.00003 0.00000 -0.00120 -0.00120 1.15905 D16 1.16025 -0.00003 0.00000 -0.00120 -0.00120 1.15905 D17 -0.98499 0.00001 0.00000 -0.00088 -0.00088 -0.98587 D18 -3.00467 -0.00003 0.00000 -0.00131 -0.00131 -3.00598 D19 -3.10325 0.00001 0.00000 -0.00077 -0.00077 -3.10402 D20 1.03470 0.00005 0.00000 -0.00045 -0.00045 1.03425 D21 -0.98499 0.00001 0.00000 -0.00088 -0.00088 -0.98587 D22 0.95955 0.00006 0.00000 0.00018 0.00018 0.95974 D23 -1.15849 0.00003 0.00000 0.00017 0.00017 -1.15832 D24 3.10441 0.00003 0.00000 0.00019 0.00019 3.10460 D25 3.10441 0.00003 0.00000 0.00019 0.00019 3.10460 D26 0.98637 0.00001 0.00000 0.00018 0.00018 0.98654 D27 -1.03392 0.00001 0.00000 0.00019 0.00019 -1.03373 D28 -1.15849 0.00003 0.00000 0.00017 0.00017 -1.15832 D29 3.00665 0.00001 0.00000 0.00016 0.00016 3.00682 D30 0.98637 0.00001 0.00000 0.00018 0.00018 0.98654 D31 1.59285 0.00004 0.00000 -0.00062 -0.00062 1.59223 D32 -2.87139 -0.00002 0.00000 0.00040 0.00040 -2.87099 D33 -0.31443 0.00003 0.00000 -0.00094 -0.00094 -0.31537 D34 -1.19458 0.00005 0.00000 -0.00016 -0.00016 -1.19475 D35 0.62436 -0.00001 0.00000 0.00086 0.00086 0.62522 D36 -3.10187 0.00004 0.00000 -0.00048 -0.00048 -3.10234 D37 -1.59279 0.00004 0.00000 0.00034 0.00034 -1.59244 D38 0.31473 0.00007 0.00000 0.00060 0.00060 0.31533 D39 2.86965 -0.00001 0.00000 0.00090 0.00090 2.87055 D40 1.19452 0.00005 0.00000 -0.00002 -0.00002 1.19449 D41 3.10203 0.00008 0.00000 0.00023 0.00023 3.10226 D42 -0.62624 0.00000 0.00000 0.00053 0.00053 -0.62570 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002795 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy= 2.499255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405781 -0.000007 -0.310241 2 1 0 1.774396 0.000308 -1.320989 3 6 0 0.982873 -1.206267 0.233847 4 1 0 0.853560 -1.278625 1.297838 5 1 0 1.295976 -2.125670 -0.229222 6 6 0 0.982547 1.205971 0.234205 7 1 0 1.295443 2.125597 -0.228517 8 1 0 0.852794 1.277819 1.298152 9 6 0 -1.405826 -0.000394 0.310218 10 1 0 -1.774440 -0.000205 1.320966 11 6 0 -0.982918 1.205712 -0.234196 12 1 0 -0.853185 1.277623 -1.298142 13 1 0 -1.296061 2.125242 0.228550 14 6 0 -0.982593 -1.206526 -0.233903 15 1 0 -1.295447 -2.126026 0.229142 16 1 0 -0.853261 -1.278821 -1.297896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389225 2.121285 0.000000 4 H 2.127377 3.056447 1.074260 0.000000 5 H 2.130039 2.437340 1.075997 1.801424 0.000000 6 C 1.389220 2.121150 2.412238 2.705766 3.378289 7 H 2.130034 2.437158 3.378283 3.756827 4.251267 8 H 2.127337 3.056351 2.705615 2.556444 3.756730 9 C 2.879254 3.574164 2.676909 2.777426 3.479587 10 H 3.574163 4.424270 3.199873 2.922547 4.043283 11 C 2.676831 3.199515 3.146592 3.448436 4.036272 12 H 2.776907 2.921684 3.447870 4.023245 4.164600 13 H 3.479501 4.042786 4.036399 4.165400 4.999846 14 C 2.676910 3.199874 2.020358 2.392255 2.456975 15 H 3.479587 4.043284 2.456974 2.545277 2.631648 16 H 2.777426 2.922548 2.392256 3.106618 2.545278 6 7 8 9 10 6 C 0.000000 7 H 1.075977 0.000000 8 H 1.074236 1.801495 0.000000 9 C 2.676830 3.479501 2.776907 0.000000 10 H 3.199513 4.042785 2.921682 1.075866 0.000000 11 C 2.020507 2.457060 2.392307 1.389220 2.121149 12 H 2.392307 2.545537 3.106624 2.127337 3.056351 13 H 2.457059 2.631501 2.545536 2.130035 2.437159 14 C 3.146592 4.036399 3.447870 1.389225 2.121285 15 H 4.036272 4.999846 4.164600 2.130039 2.437341 16 H 3.448436 4.165400 4.023245 2.127377 3.056447 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.075977 1.801495 0.000000 14 C 2.412238 2.705614 3.378283 0.000000 15 H 3.378289 3.756730 4.251268 1.075997 0.000000 16 H 2.705767 2.556444 3.756827 1.074260 1.801424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412617 -0.000057 -0.277561 2 1 0 -1.804561 -0.000310 -1.279493 3 6 0 -0.977049 1.206139 0.256590 4 1 0 -0.823099 1.278465 1.317299 5 1 0 -1.300678 2.125590 -0.199087 6 6 0 -0.977038 -1.206100 0.256916 7 1 0 -1.300699 -2.125677 -0.198438 8 1 0 -0.822670 -1.277979 1.317570 9 6 0 1.412616 -0.000055 0.277561 10 1 0 1.804560 -0.000308 1.279494 11 6 0 0.977041 -1.206098 -0.256916 12 1 0 0.822672 -1.277977 -1.317570 13 1 0 1.300702 -2.125676 0.198438 14 6 0 0.977047 1.206140 -0.256591 15 1 0 1.300674 2.125592 0.199087 16 1 0 0.823097 1.278467 -1.317299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910531 4.0334795 2.4716189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7609667970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000041 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322408 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030974 0.000045842 -0.000031082 2 1 -0.000009811 -0.000014686 0.000009043 3 6 -0.000013686 -0.000097006 0.000018365 4 1 -0.000009851 0.000022913 -0.000012868 5 1 0.000006550 -0.000005973 0.000007318 6 6 0.000017065 0.000035682 0.000000548 7 1 0.000007059 0.000018861 0.000009473 8 1 -0.000004074 -0.000005623 0.000000488 9 6 0.000030874 0.000045655 0.000031105 10 1 0.000009772 -0.000014714 -0.000009032 11 6 -0.000016884 0.000035704 -0.000000614 12 1 0.000004056 -0.000005593 -0.000000533 13 1 -0.000007121 0.000018775 -0.000009460 14 6 0.000013844 -0.000096870 -0.000018288 15 1 -0.000006635 -0.000005899 -0.000007306 16 1 0.000009817 0.000022931 0.000012843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097006 RMS 0.000026892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069641 RMS 0.000016229 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05843 0.00822 0.01613 0.01783 0.02382 Eigenvalues --- 0.02520 0.03538 0.04541 0.05991 0.06047 Eigenvalues --- 0.06202 0.06255 0.07057 0.07176 0.07354 Eigenvalues --- 0.07818 0.07973 0.08024 0.08032 0.08479 Eigenvalues --- 0.09250 0.09441 0.11517 0.14749 0.14804 Eigenvalues --- 0.15113 0.16973 0.22075 0.36484 0.36488 Eigenvalues --- 0.36636 0.36658 0.36741 0.36748 0.36757 Eigenvalues --- 0.36769 0.37001 0.37008 0.42597 0.43289 Eigenvalues --- 0.50839 0.51912 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D4 D2 1 0.57585 -0.54306 -0.11628 -0.11625 0.11323 D38 D8 D32 D39 D1 1 0.11321 -0.11291 -0.11282 -0.11278 -0.11271 RFO step: Lambda0=3.961088811D-09 Lambda=-1.65048965D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028513 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R2 2.62525 0.00007 0.00000 0.00013 0.00013 2.62539 R3 2.62525 0.00004 0.00000 0.00012 0.00012 2.62536 R4 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R5 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R6 3.81792 -0.00003 0.00000 -0.00023 -0.00023 3.81769 R7 2.03330 0.00001 0.00000 0.00004 0.00004 2.03335 R8 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R9 3.81821 -0.00001 0.00000 -0.00020 -0.00020 3.81800 R10 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R11 2.62525 0.00004 0.00000 0.00012 0.00012 2.62536 R12 2.62525 0.00007 0.00000 0.00013 0.00013 2.62539 R13 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R14 2.03330 0.00001 0.00000 0.00004 0.00004 2.03335 R15 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R16 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03001 A1 2.06292 -0.00003 0.00000 -0.00015 -0.00015 2.06277 A2 2.06271 0.00001 0.00000 0.00007 0.00007 2.06278 A3 2.10312 0.00002 0.00000 0.00011 0.00011 2.10323 A4 2.07491 -0.00001 0.00000 -0.00018 -0.00018 2.07473 A5 2.07693 0.00001 0.00000 0.00017 0.00017 2.07709 A6 1.77786 -0.00001 0.00000 -0.00020 -0.00020 1.77766 A7 1.98638 0.00000 0.00000 0.00008 0.00008 1.98645 A8 1.68323 0.00000 0.00000 -0.00001 -0.00001 1.68321 A9 1.75518 0.00000 0.00000 0.00011 0.00011 1.75529 A10 2.07695 0.00002 0.00000 0.00015 0.00015 2.07711 A11 2.07489 -0.00001 0.00000 -0.00013 -0.00013 2.07476 A12 1.77766 -0.00001 0.00000 -0.00006 -0.00006 1.77760 A13 1.98656 0.00000 0.00000 -0.00008 -0.00008 1.98649 A14 1.75513 0.00000 0.00000 0.00013 0.00013 1.75526 A15 1.68315 0.00000 0.00000 0.00003 0.00003 1.68318 A16 2.06271 0.00001 0.00000 0.00007 0.00007 2.06278 A17 2.06292 -0.00003 0.00000 -0.00015 -0.00015 2.06277 A18 2.10312 0.00002 0.00000 0.00011 0.00011 2.10323 A19 1.77766 -0.00001 0.00000 -0.00006 -0.00006 1.77760 A20 1.68315 0.00000 0.00000 0.00003 0.00003 1.68318 A21 1.75513 0.00000 0.00000 0.00013 0.00013 1.75526 A22 2.07489 -0.00001 0.00000 -0.00013 -0.00013 2.07476 A23 2.07695 0.00002 0.00000 0.00015 0.00015 2.07711 A24 1.98656 0.00000 0.00000 -0.00008 -0.00008 1.98649 A25 1.77786 -0.00001 0.00000 -0.00020 -0.00020 1.77766 A26 1.75518 0.00000 0.00000 0.00011 0.00011 1.75529 A27 1.68323 0.00000 0.00000 -0.00001 -0.00001 1.68321 A28 2.07693 0.00001 0.00000 0.00016 0.00016 2.07709 A29 2.07491 -0.00001 0.00000 -0.00018 -0.00018 2.07473 A30 1.98638 0.00000 0.00000 0.00008 0.00008 1.98645 D1 2.87055 0.00001 0.00000 0.00043 0.00043 2.87098 D2 0.31533 0.00000 0.00000 0.00029 0.00029 0.31562 D3 -1.59244 0.00000 0.00000 0.00022 0.00022 -1.59222 D4 -0.62570 0.00002 0.00000 0.00056 0.00056 -0.62514 D5 3.10226 0.00002 0.00000 0.00042 0.00042 3.10269 D6 1.19449 0.00001 0.00000 0.00035 0.00035 1.19484 D7 -0.31537 0.00000 0.00000 -0.00016 -0.00016 -0.31553 D8 -2.87099 0.00000 0.00000 -0.00003 -0.00003 -2.87102 D9 1.59223 0.00000 0.00000 0.00002 0.00002 1.59225 D10 -3.10234 -0.00001 0.00000 -0.00025 -0.00025 -3.10259 D11 0.62522 -0.00001 0.00000 -0.00012 -0.00012 0.62510 D12 -1.19475 -0.00001 0.00000 -0.00007 -0.00007 -1.19481 D13 -0.95910 0.00002 0.00000 -0.00030 -0.00030 -0.95940 D14 -3.10402 0.00001 0.00000 -0.00045 -0.00045 -3.10447 D15 1.15905 0.00000 0.00000 -0.00055 -0.00055 1.15850 D16 1.15905 0.00000 0.00000 -0.00055 -0.00055 1.15850 D17 -0.98587 -0.00001 0.00000 -0.00070 -0.00070 -0.98656 D18 -3.00598 -0.00001 0.00000 -0.00080 -0.00080 -3.00678 D19 -3.10402 0.00001 0.00000 -0.00045 -0.00045 -3.10447 D20 1.03425 0.00000 0.00000 -0.00060 -0.00060 1.03365 D21 -0.98587 -0.00001 0.00000 -0.00070 -0.00070 -0.98656 D22 0.95974 -0.00002 0.00000 -0.00034 -0.00034 0.95940 D23 -1.15832 -0.00001 0.00000 -0.00019 -0.00019 -1.15851 D24 3.10460 -0.00001 0.00000 -0.00015 -0.00015 3.10445 D25 3.10460 -0.00001 0.00000 -0.00014 -0.00014 3.10445 D26 0.98654 0.00001 0.00000 0.00000 0.00000 0.98655 D27 -1.03373 0.00001 0.00000 0.00005 0.00005 -1.03368 D28 -1.15832 -0.00001 0.00000 -0.00019 -0.00019 -1.15851 D29 3.00682 0.00000 0.00000 -0.00004 -0.00004 3.00677 D30 0.98654 0.00001 0.00000 0.00000 0.00000 0.98655 D31 1.59223 0.00000 0.00000 0.00003 0.00003 1.59225 D32 -2.87099 0.00000 0.00000 -0.00003 -0.00003 -2.87102 D33 -0.31537 0.00000 0.00000 -0.00016 -0.00016 -0.31553 D34 -1.19475 -0.00001 0.00000 -0.00006 -0.00006 -1.19481 D35 0.62522 -0.00001 0.00000 -0.00012 -0.00012 0.62510 D36 -3.10234 -0.00001 0.00000 -0.00025 -0.00025 -3.10259 D37 -1.59244 0.00000 0.00000 0.00022 0.00022 -1.59222 D38 0.31533 0.00000 0.00000 0.00029 0.00029 0.31562 D39 2.87055 0.00001 0.00000 0.00042 0.00042 2.87097 D40 1.19449 0.00001 0.00000 0.00035 0.00035 1.19484 D41 3.10226 0.00002 0.00000 0.00042 0.00042 3.10269 D42 -0.62570 0.00002 0.00000 0.00056 0.00056 -0.62514 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-8.054135D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0204 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1967 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1846 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4996 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8838 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.9992 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8639 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8111 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4418 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.5642 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0006 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8824 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8524 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8216 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5617 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4374 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1846 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1967 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4996 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8524 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4374 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5616 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8824 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0007 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8216 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8638 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5641 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4418 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.9992 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8838 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8111 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4704 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0671 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2402 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.8502 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7465 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4392 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0694 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4955 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.228 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7512 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8226 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4539 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9524 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.8473 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.4088 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 66.4088 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.486 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -172.2299 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.8473 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 59.2579 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.486 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9888 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -66.3666 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.8803 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8802 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5248 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -59.2283 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.3666 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 172.2779 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5248 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2279 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4956 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0694 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4539 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8226 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.7512 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2402 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0671 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.4705 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4393 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7465 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405781 -0.000007 -0.310241 2 1 0 1.774396 0.000308 -1.320989 3 6 0 0.982873 -1.206267 0.233847 4 1 0 0.853560 -1.278625 1.297838 5 1 0 1.295976 -2.125670 -0.229222 6 6 0 0.982547 1.205971 0.234205 7 1 0 1.295443 2.125597 -0.228517 8 1 0 0.852794 1.277819 1.298152 9 6 0 -1.405826 -0.000394 0.310218 10 1 0 -1.774440 -0.000205 1.320966 11 6 0 -0.982918 1.205712 -0.234196 12 1 0 -0.853185 1.277623 -1.298142 13 1 0 -1.296061 2.125242 0.228550 14 6 0 -0.982593 -1.206526 -0.233903 15 1 0 -1.295447 -2.126026 0.229142 16 1 0 -0.853261 -1.278821 -1.297896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389225 2.121285 0.000000 4 H 2.127377 3.056447 1.074260 0.000000 5 H 2.130039 2.437340 1.075997 1.801424 0.000000 6 C 1.389220 2.121150 2.412238 2.705766 3.378289 7 H 2.130034 2.437158 3.378283 3.756827 4.251267 8 H 2.127337 3.056351 2.705615 2.556444 3.756730 9 C 2.879254 3.574164 2.676909 2.777426 3.479587 10 H 3.574163 4.424270 3.199873 2.922547 4.043283 11 C 2.676831 3.199515 3.146592 3.448436 4.036272 12 H 2.776907 2.921684 3.447870 4.023245 4.164600 13 H 3.479501 4.042786 4.036399 4.165400 4.999846 14 C 2.676910 3.199874 2.020358 2.392255 2.456975 15 H 3.479587 4.043284 2.456974 2.545277 2.631648 16 H 2.777426 2.922548 2.392256 3.106618 2.545278 6 7 8 9 10 6 C 0.000000 7 H 1.075977 0.000000 8 H 1.074236 1.801495 0.000000 9 C 2.676830 3.479501 2.776907 0.000000 10 H 3.199513 4.042785 2.921682 1.075866 0.000000 11 C 2.020507 2.457060 2.392307 1.389220 2.121149 12 H 2.392307 2.545537 3.106624 2.127337 3.056351 13 H 2.457059 2.631501 2.545536 2.130035 2.437159 14 C 3.146592 4.036399 3.447870 1.389225 2.121285 15 H 4.036272 4.999846 4.164600 2.130039 2.437341 16 H 3.448436 4.165400 4.023245 2.127377 3.056447 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.075977 1.801495 0.000000 14 C 2.412238 2.705614 3.378283 0.000000 15 H 3.378289 3.756730 4.251268 1.075997 0.000000 16 H 2.705767 2.556444 3.756827 1.074260 1.801424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412617 -0.000057 -0.277561 2 1 0 -1.804561 -0.000310 -1.279493 3 6 0 -0.977049 1.206139 0.256590 4 1 0 -0.823099 1.278465 1.317299 5 1 0 -1.300678 2.125590 -0.199087 6 6 0 -0.977038 -1.206100 0.256916 7 1 0 -1.300699 -2.125677 -0.198438 8 1 0 -0.822670 -1.277979 1.317570 9 6 0 1.412616 -0.000055 0.277561 10 1 0 1.804560 -0.000308 1.279494 11 6 0 0.977041 -1.206098 -0.256916 12 1 0 0.822672 -1.277977 -1.317570 13 1 0 1.300702 -2.125676 0.198438 14 6 0 0.977047 1.206140 -0.256591 15 1 0 1.300674 2.125592 0.199087 16 1 0 0.823097 1.278467 -1.317299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910531 4.0334795 2.4716189 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03227 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52884 -0.50794 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33711 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20678 0.27999 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37755 0.38026 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53028 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88001 0.88844 0.89372 Alpha virt. eigenvalues -- 0.93598 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09168 1.12131 1.14694 1.20029 Alpha virt. eigenvalues -- 1.26121 1.28955 1.29577 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40627 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48838 1.61270 1.62729 1.67696 Alpha virt. eigenvalues -- 1.77728 1.95845 2.00050 2.28255 2.30796 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303718 0.407704 0.438400 -0.049710 -0.044499 0.438466 2 H 0.407704 0.468726 -0.042369 0.002273 -0.002381 -0.042393 3 C 0.438400 -0.042369 5.373130 0.397082 0.387636 -0.112884 4 H -0.049710 0.002273 0.397082 0.474389 -0.024085 0.000553 5 H -0.044499 -0.002381 0.387636 -0.024085 0.471822 0.003389 6 C 0.438466 -0.042393 -0.112884 0.000553 0.003389 5.373179 7 H -0.044499 -0.002380 0.003388 -0.000042 -0.000062 0.387642 8 H -0.049718 0.002274 0.000557 0.001854 -0.000042 0.397084 9 C -0.052629 0.000009 -0.055792 -0.006382 0.001084 -0.055793 10 H 0.000009 0.000004 0.000218 0.000396 -0.000016 0.000216 11 C -0.055793 0.000216 -0.018466 0.000460 0.000187 0.093294 12 H -0.006389 0.000398 0.000461 -0.000005 -0.000011 -0.020999 13 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010554 14 C -0.055792 0.000218 0.093404 -0.021005 -0.010561 -0.018466 15 H 0.001084 -0.000016 -0.010561 -0.000564 -0.000292 0.000187 16 H -0.006382 0.000396 -0.021005 0.000958 -0.000564 0.000460 7 8 9 10 11 12 1 C -0.044499 -0.049718 -0.052629 0.000009 -0.055793 -0.006389 2 H -0.002380 0.002274 0.000009 0.000004 0.000216 0.000398 3 C 0.003388 0.000557 -0.055792 0.000218 -0.018466 0.000461 4 H -0.000042 0.001854 -0.006382 0.000396 0.000460 -0.000005 5 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 -0.000011 6 C 0.387642 0.397084 -0.055793 0.000216 0.093294 -0.020999 7 H 0.471781 -0.024073 0.001084 -0.000016 -0.010554 -0.000562 8 H -0.024073 0.474370 -0.006389 0.000398 -0.020999 0.000958 9 C 0.001084 -0.006389 5.303718 0.407704 0.438466 -0.049718 10 H -0.000016 0.000398 0.407704 0.468726 -0.042393 0.002274 11 C -0.010554 -0.020999 0.438466 -0.042393 5.373179 0.397084 12 H -0.000562 0.000958 -0.049718 0.002274 0.397084 0.474370 13 H -0.000292 -0.000562 -0.044499 -0.002380 0.387642 -0.024073 14 C 0.000187 0.000461 0.438401 -0.042369 -0.112884 0.000557 15 H 0.000000 -0.000011 -0.044499 -0.002381 0.003389 -0.000042 16 H -0.000011 -0.000005 -0.049710 0.002273 0.000553 0.001854 13 14 15 16 1 C 0.001084 -0.055792 0.001084 -0.006382 2 H -0.000016 0.000218 -0.000016 0.000396 3 C 0.000187 0.093404 -0.010561 -0.021005 4 H -0.000011 -0.021005 -0.000564 0.000958 5 H 0.000000 -0.010561 -0.000292 -0.000564 6 C -0.010554 -0.018466 0.000187 0.000460 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000562 0.000461 -0.000011 -0.000005 9 C -0.044499 0.438401 -0.044499 -0.049710 10 H -0.002380 -0.042369 -0.002381 0.002273 11 C 0.387642 -0.112884 0.003389 0.000553 12 H -0.024073 0.000557 -0.000042 0.001854 13 H 0.471781 0.003388 -0.000062 -0.000042 14 C 0.003388 5.373129 0.387636 0.397082 15 H -0.000062 0.387636 0.471822 -0.024085 16 H -0.000042 0.397082 -0.024085 0.474389 Mulliken charges: 1 1 C -0.225055 2 H 0.207336 3 C -0.433386 4 H 0.223838 5 H 0.218394 6 C -0.433381 7 H 0.218411 8 H 0.223843 9 C -0.225055 10 H 0.207336 11 C -0.433380 12 H 0.223843 13 H 0.218411 14 C -0.433386 15 H 0.218394 16 H 0.223838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017719 3 C 0.008845 6 C 0.008873 9 C -0.017719 11 C 0.008873 14 C 0.008846 Electronic spatial extent (au): = 569.8890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6433 ZZ= -36.8759 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3212 ZZ= 2.0886 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0007 YYZ= 0.0000 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6661 YYYY= -308.2230 ZZZZ= -86.4902 XXXY= -0.0001 XXXZ= 13.2431 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6535 ZZZY= 0.0000 XXYY= -111.4926 XXZZ= -73.4635 YYZZ= -68.8155 XXYZ= 0.0000 YYXZ= 4.0256 ZZXY= 0.0000 N-N= 2.317609667970D+02 E-N=-1.001863071839D+03 KE= 2.312271567684D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FTS|RHF|3-21G|C6H10|OC113|01-Mar-2016|0 ||# opt=(ts,modredundant) freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C,1.4057809653,-0.0000072422,-0.3102411031|H,1.77439638 6,0.000308462,-1.3209887271|C,0.982872626,-1.2062670274,0.2338468558|H ,0.853560044,-1.2786252247,1.2978381619|H,1.2959760187,-2.1256702771,- 0.229221719|C,0.9825465922,1.2059711168,0.2342048406|H,1.2954426805,2. 1255965973,-0.2285170746|H,0.8527944766,1.2778191365,1.2981524229|C,-1 .4058260969,-0.0003944063,0.3102177284|H,-1.7744402559,-0.0002047672,1 .3209658196|C,-0.9829175151,1.2057124287,-0.2341964981|H,-0.8531847778 ,1.2776231432,-1.2981421582|H,-1.296060585,2.1252417275,0.2285495646|C ,-0.982593028,-1.2065258963,-0.2339025793|H,-1.2954472365,-2.126026214 3,0.2291417222|H,-0.8532610841,-1.2788209364,-1.2978957966||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=3.711e-009|RMSF=2.689e-0 05|Dipole=0.0000003,0.0001399,0.|Quadrupole=-4.0888897,2.4692182,1.619 6715,-0.0008667,-1.3754897,-0.0001737|PG=C01 [X(C6H10)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 17:05:54 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4057809653,-0.0000072422,-0.3102411031 H,0,1.774396386,0.000308462,-1.3209887271 C,0,0.982872626,-1.2062670274,0.2338468558 H,0,0.853560044,-1.2786252247,1.2978381619 H,0,1.2959760187,-2.1256702771,-0.229221719 C,0,0.9825465922,1.2059711168,0.2342048406 H,0,1.2954426805,2.1255965973,-0.2285170746 H,0,0.8527944766,1.2778191365,1.2981524229 C,0,-1.4058260969,-0.0003944063,0.3102177284 H,0,-1.7744402559,-0.0002047672,1.3209658196 C,0,-0.9829175151,1.2057124287,-0.2341964981 H,0,-0.8531847778,1.2776231432,-1.2981421582 H,0,-1.296060585,2.1252417275,0.2285495646 C,0,-0.982593028,-1.2065258963,-0.2339025793 H,0,-1.2954472365,-2.1260262143,0.2291417222 H,0,-0.8532610841,-1.2788209364,-1.2978957966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1967 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1846 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4996 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8838 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9992 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8639 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8111 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.4418 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 100.5642 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0006 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8824 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8524 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8216 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5617 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4374 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1846 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1967 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4996 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8524 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.4374 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 100.5616 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8824 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0007 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8216 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8638 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5641 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4418 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.9992 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8838 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8111 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4704 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.0671 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2402 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -35.8502 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.7465 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4392 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0694 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4955 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.228 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7512 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8226 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4539 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9524 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.8473 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 66.4088 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 66.4088 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.486 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -172.2299 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -177.8473 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 59.2579 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.486 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9888 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -66.3666 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 177.8803 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.8802 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.5248 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -59.2283 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.3666 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 172.2779 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.5248 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2279 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.4956 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -18.0694 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4539 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 35.8226 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -177.7512 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2402 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.0671 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.4705 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4393 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7465 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8501 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405781 -0.000007 -0.310241 2 1 0 1.774396 0.000308 -1.320989 3 6 0 0.982873 -1.206267 0.233847 4 1 0 0.853560 -1.278625 1.297838 5 1 0 1.295976 -2.125670 -0.229222 6 6 0 0.982547 1.205971 0.234205 7 1 0 1.295443 2.125597 -0.228517 8 1 0 0.852794 1.277819 1.298152 9 6 0 -1.405826 -0.000394 0.310218 10 1 0 -1.774440 -0.000205 1.320966 11 6 0 -0.982918 1.205712 -0.234196 12 1 0 -0.853185 1.277623 -1.298142 13 1 0 -1.296061 2.125242 0.228550 14 6 0 -0.982593 -1.206526 -0.233903 15 1 0 -1.295447 -2.126026 0.229142 16 1 0 -0.853261 -1.278821 -1.297896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389225 2.121285 0.000000 4 H 2.127377 3.056447 1.074260 0.000000 5 H 2.130039 2.437340 1.075997 1.801424 0.000000 6 C 1.389220 2.121150 2.412238 2.705766 3.378289 7 H 2.130034 2.437158 3.378283 3.756827 4.251267 8 H 2.127337 3.056351 2.705615 2.556444 3.756730 9 C 2.879254 3.574164 2.676909 2.777426 3.479587 10 H 3.574163 4.424270 3.199873 2.922547 4.043283 11 C 2.676831 3.199515 3.146592 3.448436 4.036272 12 H 2.776907 2.921684 3.447870 4.023245 4.164600 13 H 3.479501 4.042786 4.036399 4.165400 4.999846 14 C 2.676910 3.199874 2.020358 2.392255 2.456975 15 H 3.479587 4.043284 2.456974 2.545277 2.631648 16 H 2.777426 2.922548 2.392256 3.106618 2.545278 6 7 8 9 10 6 C 0.000000 7 H 1.075977 0.000000 8 H 1.074236 1.801495 0.000000 9 C 2.676830 3.479501 2.776907 0.000000 10 H 3.199513 4.042785 2.921682 1.075866 0.000000 11 C 2.020507 2.457060 2.392307 1.389220 2.121149 12 H 2.392307 2.545537 3.106624 2.127337 3.056351 13 H 2.457059 2.631501 2.545536 2.130035 2.437159 14 C 3.146592 4.036399 3.447870 1.389225 2.121285 15 H 4.036272 4.999846 4.164600 2.130039 2.437341 16 H 3.448436 4.165400 4.023245 2.127377 3.056447 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.075977 1.801495 0.000000 14 C 2.412238 2.705614 3.378283 0.000000 15 H 3.378289 3.756730 4.251268 1.075997 0.000000 16 H 2.705767 2.556444 3.756827 1.074260 1.801424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412617 -0.000057 -0.277561 2 1 0 -1.804561 -0.000310 -1.279493 3 6 0 -0.977049 1.206139 0.256590 4 1 0 -0.823099 1.278465 1.317299 5 1 0 -1.300678 2.125590 -0.199087 6 6 0 -0.977038 -1.206100 0.256916 7 1 0 -1.300699 -2.125677 -0.198438 8 1 0 -0.822670 -1.277979 1.317570 9 6 0 1.412616 -0.000055 0.277561 10 1 0 1.804560 -0.000308 1.279494 11 6 0 0.977041 -1.206098 -0.256916 12 1 0 0.822672 -1.277977 -1.317570 13 1 0 1.300702 -2.125676 0.198438 14 6 0 0.977047 1.206140 -0.256591 15 1 0 1.300674 2.125592 0.199087 16 1 0 0.823097 1.278467 -1.317299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910531 4.0334795 2.4716189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7609667970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord opt termder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322408 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0017 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 canonical form, NReq=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.94D-10 5.60D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-11 2.30D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-12 5.07D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 7.07D-14 8.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.38D-15 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= 1.45D+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 canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03227 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52884 -0.50794 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33711 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20678 0.27999 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37755 0.38026 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53028 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88001 0.88844 0.89372 Alpha virt. eigenvalues -- 0.93598 0.97945 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09168 1.12131 1.14694 1.20029 Alpha virt. eigenvalues -- 1.26121 1.28955 1.29577 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40627 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48838 1.61270 1.62729 1.67696 Alpha virt. eigenvalues -- 1.77728 1.95845 2.00050 2.28255 2.30796 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303718 0.407704 0.438400 -0.049710 -0.044499 0.438466 2 H 0.407704 0.468726 -0.042369 0.002273 -0.002381 -0.042393 3 C 0.438400 -0.042369 5.373130 0.397082 0.387636 -0.112884 4 H -0.049710 0.002273 0.397082 0.474389 -0.024085 0.000553 5 H -0.044499 -0.002381 0.387636 -0.024085 0.471822 0.003389 6 C 0.438466 -0.042393 -0.112884 0.000553 0.003389 5.373179 7 H -0.044499 -0.002380 0.003388 -0.000042 -0.000062 0.387642 8 H -0.049718 0.002274 0.000557 0.001854 -0.000042 0.397084 9 C -0.052629 0.000009 -0.055792 -0.006382 0.001084 -0.055793 10 H 0.000009 0.000004 0.000218 0.000396 -0.000016 0.000216 11 C -0.055793 0.000216 -0.018466 0.000460 0.000187 0.093294 12 H -0.006389 0.000398 0.000461 -0.000005 -0.000011 -0.020999 13 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010554 14 C -0.055792 0.000218 0.093404 -0.021005 -0.010561 -0.018466 15 H 0.001084 -0.000016 -0.010561 -0.000564 -0.000292 0.000187 16 H -0.006382 0.000396 -0.021005 0.000958 -0.000564 0.000460 7 8 9 10 11 12 1 C -0.044499 -0.049718 -0.052629 0.000009 -0.055793 -0.006389 2 H -0.002380 0.002274 0.000009 0.000004 0.000216 0.000398 3 C 0.003388 0.000557 -0.055792 0.000218 -0.018466 0.000461 4 H -0.000042 0.001854 -0.006382 0.000396 0.000460 -0.000005 5 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 -0.000011 6 C 0.387642 0.397084 -0.055793 0.000216 0.093294 -0.020999 7 H 0.471781 -0.024073 0.001084 -0.000016 -0.010554 -0.000562 8 H -0.024073 0.474370 -0.006389 0.000398 -0.020999 0.000958 9 C 0.001084 -0.006389 5.303718 0.407704 0.438466 -0.049718 10 H -0.000016 0.000398 0.407704 0.468726 -0.042393 0.002274 11 C -0.010554 -0.020999 0.438466 -0.042393 5.373179 0.397084 12 H -0.000562 0.000958 -0.049718 0.002274 0.397084 0.474370 13 H -0.000292 -0.000562 -0.044499 -0.002380 0.387642 -0.024073 14 C 0.000187 0.000461 0.438401 -0.042369 -0.112884 0.000557 15 H 0.000000 -0.000011 -0.044499 -0.002381 0.003389 -0.000042 16 H -0.000011 -0.000005 -0.049710 0.002273 0.000553 0.001854 13 14 15 16 1 C 0.001084 -0.055792 0.001084 -0.006382 2 H -0.000016 0.000218 -0.000016 0.000396 3 C 0.000187 0.093404 -0.010561 -0.021005 4 H -0.000011 -0.021005 -0.000564 0.000958 5 H 0.000000 -0.010561 -0.000292 -0.000564 6 C -0.010554 -0.018466 0.000187 0.000460 7 H -0.000292 0.000187 0.000000 -0.000011 8 H -0.000562 0.000461 -0.000011 -0.000005 9 C -0.044499 0.438401 -0.044499 -0.049710 10 H -0.002380 -0.042369 -0.002381 0.002273 11 C 0.387642 -0.112884 0.003389 0.000553 12 H -0.024073 0.000557 -0.000042 0.001854 13 H 0.471781 0.003388 -0.000062 -0.000042 14 C 0.003388 5.373129 0.387636 0.397082 15 H -0.000062 0.387636 0.471822 -0.024085 16 H -0.000042 0.397082 -0.024085 0.474389 Mulliken charges: 1 1 C -0.225055 2 H 0.207336 3 C -0.433386 4 H 0.223838 5 H 0.218394 6 C -0.433380 7 H 0.218411 8 H 0.223843 9 C -0.225055 10 H 0.207336 11 C -0.433380 12 H 0.223843 13 H 0.218411 14 C -0.433386 15 H 0.218394 16 H 0.223838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017719 3 C 0.008845 6 C 0.008873 9 C -0.017719 11 C 0.008873 14 C 0.008846 APT charges: 1 1 C -0.212436 2 H 0.027453 3 C 0.084250 4 H -0.009718 5 H 0.017948 6 C 0.084205 7 H 0.018000 8 H -0.009702 9 C -0.212436 10 H 0.027453 11 C 0.084205 12 H -0.009702 13 H 0.018000 14 C 0.084250 15 H 0.017948 16 H -0.009718 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184982 3 C 0.092479 6 C 0.092503 9 C -0.184982 11 C 0.092503 14 C 0.092479 Electronic spatial extent (au): = 569.8890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6433 ZZ= -36.8759 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3212 ZZ= 2.0886 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0007 YYZ= 0.0000 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6661 YYYY= -308.2230 ZZZZ= -86.4902 XXXY= -0.0001 XXXZ= 13.2431 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6535 ZZZY= 0.0000 XXYY= -111.4926 XXZZ= -73.4635 YYZZ= -68.8155 XXYZ= 0.0000 YYXZ= 4.0256 ZZXY= 0.0000 N-N= 2.317609667970D+02 E-N=-1.001863071793D+03 KE= 2.312271567475D+02 Exact polarizability: 64.164 0.000 70.936 5.803 0.000 49.762 Approx polarizability: 63.872 0.000 69.185 7.398 0.000 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8179 -6.3447 -4.1224 -0.0008 -0.0007 -0.0007 Low frequencies --- 3.9395 209.4261 395.9798 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0459715 2.5569109 0.4524305 Diagonal vibrational hyperpolarizability: 0.0000100 0.0203928 -0.0000196 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 A A Frequencies -- -817.8179 209.4261 395.9798 Red. masses -- 9.8839 2.2189 6.7660 Frc consts -- 3.8949 0.0573 0.6251 IR Inten -- 5.8592 1.5744 0.0000 Raman Activ -- 0.0000 0.0000 16.8963 Depolar (P) -- 0.2621 0.3335 0.3838 Depolar (U) -- 0.4154 0.5002 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2170 422.0114 497.0179 Red. masses -- 4.3762 1.9983 1.8038 Frc consts -- 0.4531 0.2097 0.2625 IR Inten -- 0.0000 6.3677 0.0000 Raman Activ -- 17.2187 0.0001 3.8804 Depolar (P) -- 0.7500 0.7500 0.5422 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 13 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.0695 574.7449 876.2245 Red. masses -- 1.5775 2.6380 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2914 0.0000 171.7241 Raman Activ -- 0.0000 36.2115 0.0000 Depolar (P) -- 0.7500 0.7495 0.7422 Depolar (U) -- 0.8571 0.8568 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 5 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6719 905.3600 909.6495 Red. masses -- 1.3911 1.1815 1.1448 Frc consts -- 0.6299 0.5706 0.5581 IR Inten -- 0.0001 30.1823 0.0000 Raman Activ -- 9.7616 0.0000 0.7391 Depolar (P) -- 0.7221 0.4013 0.7500 Depolar (U) -- 0.8386 0.5728 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 5 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 12 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 16 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1410 1087.3043 1097.2063 Red. masses -- 1.2973 1.9464 1.2729 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4904 0.0000 38.4708 Raman Activ -- 0.0000 36.4071 0.0000 Depolar (P) -- 0.5666 0.1282 0.7499 Depolar (U) -- 0.7233 0.2273 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 5 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 13 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4890 1135.4464 1137.3267 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7605 1.2936 0.7820 IR Inten -- 0.0000 4.2725 2.7709 Raman Activ -- 3.5578 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.5016 Depolar (U) -- 0.8571 0.8571 0.6681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 5 1 0.26 0.16 0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0171 1221.9750 1247.4117 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0054 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9698 12.6254 7.7171 Depolar (P) -- 0.6647 0.0862 0.7500 Depolar (U) -- 0.7986 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 5 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 13 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1998 1367.9589 1391.5571 Red. masses -- 1.3423 1.4592 1.8718 Frc consts -- 1.2699 1.6088 2.1356 IR Inten -- 6.1985 2.9357 0.0000 Raman Activ -- 0.0001 0.0000 23.8878 Depolar (P) -- 0.7500 0.6132 0.2108 Depolar (U) -- 0.8571 0.7603 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9784 1414.4415 1575.3279 Red. masses -- 1.3651 1.9617 1.4005 Frc consts -- 1.6035 2.3124 2.0478 IR Inten -- 0.0000 1.1731 4.9118 Raman Activ -- 26.0989 0.0001 0.0000 Depolar (P) -- 0.7500 0.7500 0.6958 Depolar (U) -- 0.8571 0.8571 0.8206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0349 1677.7802 1679.4964 Red. masses -- 1.2438 1.4327 1.2233 Frc consts -- 1.8902 2.3762 2.0330 IR Inten -- 0.0000 0.1989 11.5051 Raman Activ -- 18.3077 0.0023 0.0000 Depolar (P) -- 0.7500 0.7386 0.7500 Depolar (U) -- 0.8571 0.8496 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 5 1 0.07 0.19 0.29 -0.01 0.08 0.28 0.07 0.15 0.32 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7506 1732.1303 3299.1609 Red. masses -- 1.2187 2.5192 1.0604 Frc consts -- 2.0284 4.4532 6.8005 IR Inten -- 0.0000 0.0000 18.4973 Raman Activ -- 18.7686 3.3256 1.3237 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.12 0.03 -0.01 0.03 0.01 4 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.30 5 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.13 -0.37 0.19 6 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 7 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.09 0.26 0.14 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.03 0.01 -0.20 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 0.02 0.01 12 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.03 -0.01 -0.20 13 1 0.06 0.15 0.32 0.03 0.02 0.22 0.09 -0.26 0.14 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 -0.01 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.13 0.37 0.19 16 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.30 34 35 36 A A A Frequencies -- 3299.6961 3303.9487 3306.0494 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7929 6.8399 6.8074 IR Inten -- 0.5125 0.0577 42.1164 Raman Activ -- 47.2853 147.8007 0.1727 Depolar (P) -- 0.7500 0.2722 0.3736 Depolar (U) -- 0.8571 0.4279 0.5440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.02 0.00 0.04 0.14 0.00 0.36 -0.01 0.00 -0.02 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 -0.05 -0.01 -0.28 0.04 0.01 0.24 0.05 0.01 0.33 5 1 0.09 -0.26 0.14 -0.11 0.30 -0.16 -0.10 0.30 -0.16 6 6 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.13 -0.37 -0.19 -0.10 -0.28 -0.15 0.11 0.32 0.17 8 1 0.06 -0.02 0.36 0.04 -0.01 0.22 -0.06 0.02 -0.34 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.02 0.00 0.04 -0.14 0.00 -0.36 0.01 0.00 0.02 11 6 0.00 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.06 0.02 0.36 -0.04 -0.01 -0.22 0.06 0.02 0.34 13 1 -0.13 0.37 -0.19 0.10 -0.28 0.15 -0.11 0.32 -0.17 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.09 0.26 0.14 0.11 0.30 0.16 0.10 0.30 0.16 16 1 -0.05 0.01 -0.28 -0.04 0.01 -0.24 -0.05 0.01 -0.33 37 38 39 A A A Frequencies -- 3316.7481 3319.3515 3372.4549 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0498 7.0337 7.4691 IR Inten -- 26.6123 0.0008 6.2787 Raman Activ -- 0.0005 321.0689 0.0710 Depolar (P) -- 0.7488 0.1404 0.6257 Depolar (U) -- 0.8563 0.2462 0.7698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.37 5 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.30 0.14 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 8 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 -0.06 0.03 -0.35 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 0.06 0.03 0.35 13 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.28 0.14 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3378.0851 3378.4461 3382.9656 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4887 7.4994 IR Inten -- 0.0034 0.0360 43.2340 Raman Activ -- 124.8459 93.2653 0.0735 Depolar (P) -- 0.6432 0.7500 0.7500 Depolar (U) -- 0.7829 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.06 0.03 0.34 -0.06 -0.03 -0.38 -0.05 -0.03 -0.35 5 1 0.09 -0.28 0.13 -0.10 0.29 -0.14 -0.09 0.26 -0.13 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.10 0.29 0.14 0.09 0.27 0.13 -0.09 -0.28 -0.13 8 1 0.06 -0.03 0.36 0.05 -0.03 0.36 -0.06 0.03 -0.37 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.06 -0.03 -0.36 0.05 0.03 0.36 -0.06 -0.03 -0.37 13 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.28 -0.13 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.13 -0.10 -0.29 -0.14 -0.09 -0.26 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.05 0.03 -0.35 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 393.09962 447.44028 730.18588 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19358 0.11862 Rotational constants (GHZ): 4.59105 4.03348 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.6 (Joules/Mol) 95.77309 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.32 569.73 603.16 607.18 715.10 (Kelvin) 759.77 826.93 1260.69 1261.33 1302.61 1308.78 1466.31 1564.39 1578.63 1593.43 1633.65 1636.36 1676.20 1758.15 1794.74 1823.22 1968.19 2002.14 2031.52 2035.06 2266.54 2310.72 2413.95 2416.42 2418.22 2492.15 4746.75 4747.52 4753.64 4756.66 4772.05 4775.80 4852.20 4860.30 4860.82 4867.33 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.887 7.780 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812556D-57 -57.090147 -131.454921 Total V=0 0.129400D+14 13.111933 30.191342 Vib (Bot) 0.216707D-69 -69.664126 -160.407578 Vib (Bot) 1 0.948601D+00 -0.022916 -0.052766 Vib (Bot) 2 0.451435D+00 -0.345404 -0.795323 Vib (Bot) 3 0.419101D+00 -0.377681 -0.869643 Vib (Bot) 4 0.415437D+00 -0.381495 -0.878424 Vib (Bot) 5 0.331553D+00 -0.479448 -1.103969 Vib (Bot) 6 0.303400D+00 -0.517984 -1.192703 Vib (Bot) 7 0.266524D+00 -0.574264 -1.322291 Vib (V=0) 0.345107D+01 0.537954 1.238684 Vib (V=0) 1 0.157231D+01 0.196538 0.452545 Vib (V=0) 2 0.117364D+01 0.069536 0.160112 Vib (V=0) 3 0.115242D+01 0.061609 0.141860 Vib (V=0) 4 0.115007D+01 0.060723 0.139821 Vib (V=0) 5 0.109994D+01 0.041369 0.095255 Vib (V=0) 6 0.108485D+01 0.035370 0.081443 Vib (V=0) 7 0.106660D+01 0.028001 0.064476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030975 0.000045841 -0.000031078 2 1 -0.000009810 -0.000014686 0.000009040 3 6 -0.000013688 -0.000097010 0.000018367 4 1 -0.000009851 0.000022914 -0.000012870 5 1 0.000006550 -0.000005971 0.000007318 6 6 0.000017063 0.000035689 0.000000550 7 1 0.000007059 0.000018859 0.000009473 8 1 -0.000004073 -0.000005625 0.000000486 9 6 0.000030875 0.000045653 0.000031102 10 1 0.000009772 -0.000014714 -0.000009031 11 6 -0.000016882 0.000035710 -0.000000615 12 1 0.000004055 -0.000005593 -0.000000531 13 1 -0.000007121 0.000018773 -0.000009460 14 6 0.000013844 -0.000096874 -0.000018290 15 1 -0.000006635 -0.000005897 -0.000007307 16 1 0.000009818 0.000022931 0.000012845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097010 RMS 0.000026893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069643 RMS 0.000016230 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07443 0.00546 0.01088 0.01453 0.01664 Eigenvalues --- 0.02073 0.02899 0.03080 0.04510 0.04662 Eigenvalues --- 0.04987 0.05231 0.06164 0.06299 0.06412 Eigenvalues --- 0.06667 0.06716 0.06840 0.07153 0.08322 Eigenvalues --- 0.08364 0.08703 0.10410 0.12713 0.13931 Eigenvalues --- 0.16255 0.17257 0.18087 0.36664 0.38830 Eigenvalues --- 0.38925 0.39059 0.39133 0.39256 0.39261 Eigenvalues --- 0.39639 0.39716 0.39820 0.39825 0.47174 Eigenvalues --- 0.51488 0.54416 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R2 R3 1 0.55169 -0.55165 0.14744 0.14744 -0.14743 R11 D36 D10 D41 D5 1 -0.14743 0.11264 0.11264 0.11263 0.11263 Angle between quadratic step and forces= 70.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028539 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R2 2.62525 0.00007 0.00000 0.00008 0.00008 2.62534 R3 2.62525 0.00004 0.00000 0.00009 0.00009 2.62534 R4 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R5 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R6 3.81792 -0.00003 0.00000 0.00014 0.00014 3.81806 R7 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81821 -0.00001 0.00000 -0.00014 -0.00014 3.81806 R10 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R11 2.62525 0.00004 0.00000 0.00009 0.00009 2.62534 R12 2.62525 0.00007 0.00000 0.00008 0.00008 2.62534 R13 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R14 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 A1 2.06292 -0.00003 0.00000 -0.00009 -0.00009 2.06283 A2 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A3 2.10312 0.00002 0.00000 0.00003 0.00003 2.10314 A4 2.07491 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A5 2.07693 0.00001 0.00000 0.00015 0.00015 2.07708 A6 1.77786 -0.00001 0.00000 -0.00024 -0.00024 1.77762 A7 1.98638 0.00000 0.00000 0.00013 0.00013 1.98651 A8 1.68323 0.00000 0.00000 -0.00007 -0.00007 1.68316 A9 1.75518 0.00000 0.00000 0.00011 0.00011 1.75528 A10 2.07695 0.00002 0.00000 0.00012 0.00012 2.07707 A11 2.07489 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A12 1.77766 -0.00001 0.00000 -0.00004 -0.00004 1.77762 A13 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A14 1.75513 0.00000 0.00000 0.00015 0.00015 1.75528 A15 1.68315 0.00000 0.00000 0.00001 0.00001 1.68316 A16 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A17 2.06292 -0.00003 0.00000 -0.00009 -0.00009 2.06283 A18 2.10312 0.00002 0.00000 0.00003 0.00003 2.10314 A19 1.77766 -0.00001 0.00000 -0.00004 -0.00004 1.77762 A20 1.68315 0.00000 0.00000 0.00001 0.00001 1.68316 A21 1.75513 0.00000 0.00000 0.00015 0.00015 1.75528 A22 2.07489 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A23 2.07695 0.00002 0.00000 0.00012 0.00012 2.07707 A24 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A25 1.77786 -0.00001 0.00000 -0.00024 -0.00024 1.77762 A26 1.75518 0.00000 0.00000 0.00011 0.00011 1.75528 A27 1.68323 0.00000 0.00000 -0.00007 -0.00007 1.68316 A28 2.07693 0.00001 0.00000 0.00015 0.00015 2.07708 A29 2.07491 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A30 1.98638 0.00000 0.00000 0.00013 0.00013 1.98651 D1 2.87055 0.00001 0.00000 0.00048 0.00048 2.87103 D2 0.31533 0.00000 0.00000 0.00023 0.00023 0.31556 D3 -1.59244 0.00000 0.00000 0.00020 0.00020 -1.59224 D4 -0.62570 0.00002 0.00000 0.00067 0.00067 -0.62503 D5 3.10226 0.00002 0.00000 0.00042 0.00042 3.10268 D6 1.19449 0.00001 0.00000 0.00039 0.00039 1.19487 D7 -0.31537 0.00000 0.00000 -0.00019 -0.00019 -0.31556 D8 -2.87099 0.00000 0.00000 -0.00005 -0.00005 -2.87103 D9 1.59223 0.00000 0.00000 0.00002 0.00002 1.59224 D10 -3.10234 -0.00001 0.00000 -0.00034 -0.00034 -3.10268 D11 0.62522 -0.00001 0.00000 -0.00019 -0.00019 0.62503 D12 -1.19475 -0.00001 0.00000 -0.00013 -0.00013 -1.19487 D13 -0.95910 0.00002 0.00000 -0.00040 -0.00040 -0.95950 D14 -3.10402 0.00001 0.00000 -0.00051 -0.00051 -3.10453 D15 1.15905 0.00000 0.00000 -0.00066 -0.00066 1.15839 D16 1.15905 0.00000 0.00000 -0.00066 -0.00066 1.15839 D17 -0.98587 -0.00001 0.00000 -0.00077 -0.00077 -0.98664 D18 -3.00598 -0.00001 0.00000 -0.00092 -0.00092 -3.00690 D19 -3.10402 0.00001 0.00000 -0.00051 -0.00051 -3.10453 D20 1.03425 0.00000 0.00000 -0.00063 -0.00063 1.03362 D21 -0.98587 -0.00001 0.00000 -0.00077 -0.00077 -0.98664 D22 0.95974 -0.00002 0.00000 -0.00024 -0.00024 0.95950 D23 -1.15832 -0.00001 0.00000 -0.00008 -0.00008 -1.15839 D24 3.10460 -0.00001 0.00000 -0.00006 -0.00006 3.10453 D25 3.10460 -0.00001 0.00000 -0.00006 -0.00006 3.10453 D26 0.98654 0.00001 0.00000 0.00010 0.00010 0.98664 D27 -1.03373 0.00001 0.00000 0.00011 0.00011 -1.03362 D28 -1.15832 -0.00001 0.00000 -0.00008 -0.00008 -1.15839 D29 3.00682 0.00000 0.00000 0.00008 0.00008 3.00690 D30 0.98654 0.00001 0.00000 0.00010 0.00010 0.98664 D31 1.59223 0.00000 0.00000 0.00002 0.00002 1.59224 D32 -2.87099 0.00000 0.00000 -0.00004 -0.00004 -2.87103 D33 -0.31537 0.00000 0.00000 -0.00019 -0.00019 -0.31556 D34 -1.19475 -0.00001 0.00000 -0.00013 -0.00013 -1.19487 D35 0.62522 -0.00001 0.00000 -0.00019 -0.00019 0.62503 D36 -3.10234 -0.00001 0.00000 -0.00034 -0.00034 -3.10268 D37 -1.59244 0.00000 0.00000 0.00020 0.00020 -1.59224 D38 0.31533 0.00000 0.00000 0.00023 0.00023 0.31556 D39 2.87055 0.00001 0.00000 0.00048 0.00048 2.87103 D40 1.19449 0.00001 0.00000 0.00038 0.00038 1.19487 D41 3.10226 0.00002 0.00000 0.00042 0.00042 3.10268 D42 -0.62570 0.00002 0.00000 0.00067 0.00067 -0.62503 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-7.001380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0204 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1967 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1846 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4996 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8838 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.9992 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8639 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8111 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4418 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.5642 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0006 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8824 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8524 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8216 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5617 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4374 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1846 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1967 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4996 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8524 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4374 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5616 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8824 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0007 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8216 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8638 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5641 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4418 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.9992 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8838 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8111 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4704 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0671 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2402 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.8502 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7465 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4392 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0694 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4955 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.228 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7512 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8226 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4539 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9524 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.8473 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 66.4088 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 66.4088 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.486 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -172.2299 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -177.8473 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 59.2579 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.486 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9888 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -66.3666 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 177.8803 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.8802 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5248 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -59.2283 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -66.3666 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 172.2779 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5248 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2279 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -164.4956 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -18.0694 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4539 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 35.8226 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -177.7512 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2402 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0671 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.4705 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4393 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7465 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RHF|3-21G|C6H10|OC113|01-Mar-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.4057809653,-0.0000072422,-0.3102411031|H,1.7 74396386,0.000308462,-1.3209887271|C,0.982872626,-1.2062670274,0.23384 68558|H,0.853560044,-1.2786252247,1.2978381619|H,1.2959760187,-2.12567 02771,-0.229221719|C,0.9825465922,1.2059711168,0.2342048406|H,1.295442 6805,2.1255965973,-0.2285170746|H,0.8527944766,1.2778191365,1.29815242 29|C,-1.4058260969,-0.0003944063,0.3102177284|H,-1.7744402559,-0.00020 47672,1.3209658196|C,-0.9829175151,1.2057124287,-0.2341964981|H,-0.853 1847778,1.2776231432,-1.2981421582|H,-1.296060585,2.1252417275,0.22854 95646|C,-0.982593028,-1.2065258963,-0.2339025793|H,-1.2954472365,-2.12 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 17:05:59 2016.