Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1492. 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 26-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_chair_TS_4.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; --------------- opt chair never --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44681 -0.00693 -0.30925 H 1.8065 -0.0028 -1.32334 C 1.10402 -1.20639 0.25317 C 1.07127 1.21114 0.25291 H 0.92136 1.27621 1.31375 H 1.37101 2.12908 -0.21787 H 0.89688 -1.27387 1.30301 H 1.37125 -2.1303 -0.22438 C -1.44682 -0.00534 0.30918 H -1.80613 -0.00082 1.3234 C -1.0698 1.21226 -0.25289 C -1.1055 -1.20529 -0.25315 H -0.89874 -1.27319 -1.30302 H -1.37415 -2.12872 0.22458 H -0.91901 1.27717 -1.3136 H -1.36888 2.13052 0.21765 Add virtual bond connecting atoms C11 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and C3 Dist= 4.28D+00. The following ModRedundant input section has been read: B 3 12 D B 4 11 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) 1.3684 estimate D2E/DX2 ! ! R3 R(1,4) 1.3931 estimate D2E/DX2 ! ! R4 R(3,7) 1.0722 estimate D2E/DX2 ! ! R5 R(3,8) 1.0738 estimate D2E/DX2 ! ! R6 R(3,12) 2.2668 calc D2E/DXDY, step= 0.0026 ! ! R7 R(4,5) 1.0734 estimate D2E/DX2 ! ! R8 R(4,6) 1.0743 estimate D2E/DX2 ! ! R9 R(4,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3931 estimate D2E/DX2 ! ! R12 R(9,12) 1.3684 estimate D2E/DX2 ! ! R13 R(11,15) 1.0733 estimate D2E/DX2 ! ! R14 R(11,16) 1.0743 estimate D2E/DX2 ! ! R15 R(12,13) 1.0722 estimate D2E/DX2 ! ! R16 R(12,14) 1.0738 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.3244 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.8442 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.2101 estimate D2E/DX2 ! ! A4 A(1,3,7) 120.3974 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.6009 estimate D2E/DX2 ! ! A6 A(1,3,12) 98.7396 estimate D2E/DX2 ! ! A7 A(7,3,8) 115.4276 estimate D2E/DX2 ! ! A8 A(7,3,12) 91.7433 estimate D2E/DX2 ! ! A9 A(8,3,12) 98.2592 estimate D2E/DX2 ! ! A10 A(1,4,5) 119.3062 estimate D2E/DX2 ! ! A11 A(1,4,6) 119.6735 estimate D2E/DX2 ! ! A12 A(1,4,11) 99.789 estimate D2E/DX2 ! ! A13 A(5,4,6) 114.8525 estimate D2E/DX2 ! ! A14 A(5,4,11) 95.2367 estimate D2E/DX2 ! ! A15 A(6,4,11) 99.8086 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.8409 estimate D2E/DX2 ! ! A17 A(10,9,12) 118.3147 estimate D2E/DX2 ! ! A18 A(11,9,12) 122.2173 estimate D2E/DX2 ! ! A19 A(4,11,9) 99.7985 estimate D2E/DX2 ! ! A20 A(4,11,15) 95.1931 estimate D2E/DX2 ! ! A21 A(4,11,16) 99.8274 estimate D2E/DX2 ! ! A22 A(9,11,15) 119.3148 estimate D2E/DX2 ! ! A23 A(9,11,16) 119.6725 estimate D2E/DX2 ! ! A24 A(15,11,16) 114.8518 estimate D2E/DX2 ! ! A25 A(3,12,9) 98.7289 estimate D2E/DX2 ! ! A26 A(3,12,13) 91.7606 estimate D2E/DX2 ! ! A27 A(3,12,14) 98.2838 estimate D2E/DX2 ! ! A28 A(9,12,13) 120.3982 estimate D2E/DX2 ! ! A29 A(9,12,14) 120.587 estimate D2E/DX2 ! ! A30 A(13,12,14) 115.4298 estimate D2E/DX2 ! ! D1 D(2,1,3,7) 169.9209 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 12.2084 estimate D2E/DX2 ! ! D3 D(2,1,3,12) -92.8483 estimate D2E/DX2 ! ! D4 D(4,1,3,7) -24.9154 estimate D2E/DX2 ! ! D5 D(4,1,3,8) 177.3721 estimate D2E/DX2 ! ! D6 D(4,1,3,12) 72.3155 estimate D2E/DX2 ! ! D7 D(2,1,4,5) -166.3611 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -15.3707 estimate D2E/DX2 ! ! D9 D(2,1,4,11) 91.9231 estimate D2E/DX2 ! ! D10 D(3,1,4,5) 28.4075 estimate D2E/DX2 ! ! D11 D(3,1,4,6) 179.3978 estimate D2E/DX2 ! ! D12 D(3,1,4,11) -73.3084 estimate D2E/DX2 ! ! D13 D(1,3,12,9) -55.0032 estimate D2E/DX2 ! ! D14 D(1,3,12,13) 66.1212 estimate D2E/DX2 ! ! D15 D(1,3,12,14) -177.8634 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 66.1183 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -172.7573 estimate D2E/DX2 ! ! D18 D(7,3,12,14) -56.7419 estimate D2E/DX2 ! ! D19 D(8,3,12,9) -177.8741 estimate D2E/DX2 ! ! D20 D(8,3,12,13) -56.7497 estimate D2E/DX2 ! ! D21 D(8,3,12,14) 59.2657 estimate D2E/DX2 ! ! D22 D(1,4,11,9) 54.9705 estimate D2E/DX2 ! ! D23 D(1,4,11,15) -66.0002 estimate D2E/DX2 ! ! D24 D(1,4,11,16) 177.6383 estimate D2E/DX2 ! ! D25 D(5,4,11,9) -66.0004 estimate D2E/DX2 ! ! D26 D(5,4,11,15) 173.0288 estimate D2E/DX2 ! ! D27 D(5,4,11,16) 56.6673 estimate D2E/DX2 ! ! D28 D(6,4,11,9) 177.6305 estimate D2E/DX2 ! ! D29 D(6,4,11,15) 56.6598 estimate D2E/DX2 ! ! D30 D(6,4,11,16) -59.7017 estimate D2E/DX2 ! ! D31 D(10,9,11,4) 91.895 estimate D2E/DX2 ! ! D32 D(10,9,11,15) -166.4325 estimate D2E/DX2 ! ! D33 D(10,9,11,16) -15.4274 estimate D2E/DX2 ! ! D34 D(12,9,11,4) -73.3091 estimate D2E/DX2 ! ! D35 D(12,9,11,15) 28.3634 estimate D2E/DX2 ! ! D36 D(12,9,11,16) 179.3686 estimate D2E/DX2 ! ! D37 D(10,9,12,3) -92.8315 estimate D2E/DX2 ! ! D38 D(10,9,12,13) 169.9235 estimate D2E/DX2 ! ! D39 D(10,9,12,14) 12.2433 estimate D2E/DX2 ! ! D40 D(11,9,12,3) 72.3056 estimate D2E/DX2 ! ! D41 D(11,9,12,13) -24.9393 estimate D2E/DX2 ! ! D42 D(11,9,12,14) 177.3805 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 1.446809 -0.006927 -0.309254 2 1 0 1.806500 -0.002795 -1.323341 3 6 0 1.104021 -1.206389 0.253170 4 6 0 1.071269 1.211140 0.252905 5 1 0 0.921359 1.276205 1.313747 6 1 0 1.371009 2.129076 -0.217867 7 1 0 0.896877 -1.273870 1.303010 8 1 0 1.371246 -2.130296 -0.224375 9 6 0 -1.446815 -0.005338 0.309183 10 1 0 -1.806133 -0.000817 1.323396 11 6 0 -1.069799 1.212259 -0.252886 12 6 0 -1.105497 -1.205291 -0.253147 13 1 0 -0.898745 -1.273192 -1.303019 14 1 0 -1.374153 -2.128719 0.224580 15 1 0 -0.919013 1.277166 -1.313603 16 1 0 -1.368880 2.130520 0.217650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.368406 2.104162 0.000000 4 C 1.393104 2.121027 2.417751 0.000000 5 H 2.134633 3.061626 2.705821 1.073356 0.000000 6 H 2.139300 2.440615 3.379124 1.074279 1.809810 7 H 2.122961 3.056266 1.072206 2.703407 2.550216 8 H 2.126409 2.433810 1.073808 3.388655 3.764634 9 C 2.958975 3.639945 2.820005 2.797094 2.873979 10 H 3.639672 4.478430 3.326828 3.300641 3.011659 11 C 2.796946 3.300806 3.291116 2.199999 2.534391 12 C 2.820194 3.327317 2.266788 3.291434 3.566669 13 H 2.844753 2.988757 2.537175 3.531821 4.081626 14 H 3.569988 4.127004 2.644402 4.139511 4.248432 15 H 2.873105 3.011116 3.565879 2.533679 3.207794 16 H 3.574131 4.124164 4.153488 2.607840 2.678895 6 7 8 9 10 6 H 0.000000 7 H 3.757380 0.000000 8 H 4.259377 1.814220 0.000000 9 C 3.574022 2.844251 3.569538 0.000000 10 H 4.123853 2.987866 4.126259 1.075991 0.000000 11 C 2.607551 3.531213 4.139104 1.393056 2.120944 12 C 4.153592 2.536894 2.643997 1.368430 2.104076 13 H 4.231402 3.164750 2.655364 2.122977 3.056198 14 H 5.085321 2.655439 2.781866 2.126308 2.433510 15 H 2.677796 4.080675 4.247647 2.134672 3.061696 16 H 2.774287 4.231020 5.085099 2.139238 2.440586 11 12 13 14 15 11 C 0.000000 12 C 2.417813 0.000000 13 H 2.703609 1.072188 0.000000 14 H 3.388619 1.073834 1.814249 0.000000 15 H 1.073345 2.705908 2.550461 3.764733 0.000000 16 H 1.074271 3.379150 3.757488 4.259248 1.809787 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 1.446809 -0.006927 -0.309254 2 1 0 1.806500 -0.002795 -1.323341 3 6 0 1.104021 -1.206389 0.253170 4 6 0 1.071269 1.211140 0.252905 5 1 0 0.921359 1.276205 1.313747 6 1 0 1.371009 2.129076 -0.217867 7 1 0 0.896877 -1.273870 1.303010 8 1 0 1.371246 -2.130296 -0.224375 9 6 0 -1.446815 -0.005338 0.309183 10 1 0 -1.806133 -0.000817 1.323396 11 6 0 -1.069799 1.212259 -0.252886 12 6 0 -1.105497 -1.205291 -0.253147 13 1 0 -0.898745 -1.273192 -1.303019 14 1 0 -1.374153 -2.128719 0.224580 15 1 0 -0.919013 1.277166 -1.313603 16 1 0 -1.368880 2.130520 0.217650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5547947 3.5964881 2.3022877 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 226.9357388832 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=4724491. 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) = -231.614228568 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -- -11.17278 -11.17207 -11.16761 -11.16684 -11.15356 Alpha occ. eigenvalues -- -11.15354 -1.08779 -1.04060 -0.93785 -0.88062 Alpha occ. eigenvalues -- -0.75717 -0.74716 -0.65283 -0.63777 -0.60274 Alpha occ. eigenvalues -- -0.57985 -0.52971 -0.51426 -0.50307 -0.49503 Alpha occ. eigenvalues -- -0.47872 -0.30684 -0.29567 Alpha virt. eigenvalues -- 0.15101 0.17309 0.28210 0.28799 0.31394 Alpha virt. eigenvalues -- 0.31649 0.32690 0.32965 0.37659 0.38208 Alpha virt. eigenvalues -- 0.38723 0.38776 0.41690 0.53967 0.54003 Alpha virt. eigenvalues -- 0.58384 0.58823 0.87279 0.87809 0.88786 Alpha virt. eigenvalues -- 0.93188 0.98348 1.00055 1.05748 1.07031 Alpha virt. eigenvalues -- 1.07098 1.08100 1.11404 1.13418 1.17803 Alpha virt. eigenvalues -- 1.23870 1.30025 1.30460 1.31716 1.34014 Alpha virt. eigenvalues -- 1.34808 1.38068 1.40318 1.40881 1.43313 Alpha virt. eigenvalues -- 1.46169 1.51367 1.60644 1.64128 1.66152 Alpha virt. eigenvalues -- 1.75604 1.85163 1.96656 2.22167 2.25661 Alpha virt. eigenvalues -- 2.63939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268934 0.405543 0.461511 0.420286 -0.051631 -0.045750 2 H 0.405543 0.463382 -0.041173 -0.040140 0.002162 -0.002096 3 C 0.461511 -0.041173 5.293822 -0.104704 0.000726 0.003056 4 C 0.420286 -0.040140 -0.104704 5.294466 0.395480 0.388922 5 H -0.051631 0.002162 0.000726 0.395480 0.471654 -0.023739 6 H -0.045750 -0.002096 0.003056 0.388922 -0.023739 0.472826 7 H -0.052151 0.002199 0.398589 0.000416 0.001804 -0.000011 8 H -0.046957 -0.002111 0.390950 0.002962 -0.000014 -0.000057 9 C -0.035670 0.000025 -0.031303 -0.035436 -0.003069 0.000490 10 H 0.000026 0.000003 0.000049 0.000209 0.000235 -0.000007 11 C -0.035461 0.000211 -0.016134 0.124843 -0.011463 -0.007431 12 C -0.031286 0.000046 0.068502 -0.016128 0.000302 0.000120 13 H -0.003541 0.000253 -0.009619 0.000282 0.000003 -0.000005 14 H 0.000409 -0.000006 -0.004548 0.000099 -0.000004 0.000000 15 H -0.003072 0.000235 0.000303 -0.011490 0.000476 -0.000176 16 H 0.000490 -0.000007 0.000120 -0.007420 -0.000176 0.000008 7 8 9 10 11 12 1 C -0.052151 -0.046957 -0.035670 0.000026 -0.035461 -0.031286 2 H 0.002199 -0.002111 0.000025 0.000003 0.000211 0.000046 3 C 0.398589 0.390950 -0.031303 0.000049 -0.016134 0.068502 4 C 0.000416 0.002962 -0.035436 0.000209 0.124843 -0.016128 5 H 0.001804 -0.000014 -0.003069 0.000235 -0.011463 0.000302 6 H -0.000011 -0.000057 0.000490 -0.000007 -0.007431 0.000120 7 H 0.466701 -0.023376 -0.003548 0.000254 0.000283 -0.009631 8 H -0.023376 0.469260 0.000409 -0.000006 0.000100 -0.004556 9 C -0.003548 0.000409 5.268841 0.405549 0.420300 0.461503 10 H 0.000254 -0.000006 0.405549 0.463431 -0.040156 -0.041194 11 C 0.000283 0.000100 0.420300 -0.040156 5.294462 -0.104674 12 C -0.009631 -0.004556 0.461503 -0.041194 -0.104674 5.293878 13 H 0.000454 -0.000220 -0.052141 0.002200 0.000413 0.398578 14 H -0.000220 -0.000049 -0.046979 -0.002115 0.002963 0.390952 15 H 0.000003 -0.000004 -0.051619 0.002163 0.395479 0.000727 16 H -0.000005 0.000000 -0.045752 -0.002096 0.388931 0.003056 13 14 15 16 1 C -0.003541 0.000409 -0.003072 0.000490 2 H 0.000253 -0.000006 0.000235 -0.000007 3 C -0.009619 -0.004548 0.000303 0.000120 4 C 0.000282 0.000099 -0.011490 -0.007420 5 H 0.000003 -0.000004 0.000476 -0.000176 6 H -0.000005 0.000000 -0.000176 0.000008 7 H 0.000454 -0.000220 0.000003 -0.000005 8 H -0.000220 -0.000049 -0.000004 0.000000 9 C -0.052141 -0.046979 -0.051619 -0.045752 10 H 0.002200 -0.002115 0.002163 -0.002096 11 C 0.000413 0.002963 0.395479 0.388931 12 C 0.398578 0.390952 0.000727 0.003056 13 H 0.466696 -0.023378 0.001804 -0.000011 14 H -0.023378 0.469303 -0.000014 -0.000057 15 H 0.001804 -0.000014 0.471653 -0.023739 16 H -0.000011 -0.000057 -0.023739 0.472813 Mulliken charges: 1 1 C -0.251679 2 H 0.211472 3 C -0.410147 4 C -0.412647 5 H 0.217255 6 H 0.213847 7 H 0.218238 8 H 0.213670 9 C -0.251599 10 H 0.211455 11 C -0.412665 12 C -0.410193 13 H 0.218233 14 H 0.213642 15 H 0.217271 16 H 0.213845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040207 3 C 0.021761 4 C 0.018455 9 C -0.040143 11 C 0.018451 12 C 0.021683 Electronic spatial extent (au): = 599.8798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0007 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8814 YY= -35.6380 ZZ= -36.5751 XY= 0.0057 XZ= -1.8941 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1833 YY= 3.0602 ZZ= 2.1231 XY= 0.0057 XZ= -1.8941 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.5326 ZZZ= 0.0010 XYY= -0.0026 XXY= 0.5721 XXZ= 0.0002 XZZ= 0.0018 YZZ= -0.0395 YYZ= -0.0013 XYZ= 0.1321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.5530 YYYY= -308.0032 ZZZZ= -87.1906 XXXY= 0.0404 XXXZ= -13.7001 YYYX= 0.0097 YYYZ= 0.0054 ZZZX= -2.6019 ZZZY= 0.0029 XXYY= -117.4346 XXZZ= -79.8448 YYZZ= -68.7960 XXYZ= 0.0055 YYXZ= -4.1486 ZZXY= 0.0056 N-N= 2.269357388832D+02 E-N=-9.921288706944D+02 KE= 2.310970924789D+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 -0.000020958 -0.000102083 -0.000010273 2 1 0.000003998 0.000001122 -0.000002371 3 6 -0.004118713 0.000054190 -0.000950813 4 6 -0.021301617 0.000067435 -0.005002215 5 1 -0.000038847 -0.000003928 -0.000007910 6 1 0.000016527 -0.000014761 0.000000862 7 1 -0.000012091 0.000001147 -0.000031345 8 1 -0.000025264 -0.000005534 -0.000013580 9 6 0.000056854 -0.000140780 0.000026009 10 1 -0.000041557 0.000011243 -0.000003322 11 6 0.021329782 0.000075566 0.004993655 12 6 0.004069928 0.000079293 0.000971340 13 1 0.000030417 -0.000000215 0.000021348 14 1 0.000061788 -0.000003040 0.000004206 15 1 -0.000014184 -0.000013621 -0.000005474 16 1 0.000003935 -0.000006032 0.000009883 ------------------------------------------------------------------- Cartesian Forces: Max 0.021329782 RMS 0.004550913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020668388 RMS 0.002326267 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072091 RMS(Int)= 0.00014004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446172 -0.006956 -0.309340 2 1 0 1.805909 -0.002872 -1.323411 3 6 0 1.102822 -1.206356 0.252890 4 6 0 1.071156 1.211183 0.252986 5 1 0 0.921198 1.276226 1.313823 6 1 0 1.371214 2.129073 -0.217672 7 1 0 0.895629 -1.273851 1.302719 8 1 0 1.369763 -2.130301 -0.224742 9 6 0 -1.446178 -0.005368 0.309269 10 1 0 -1.805542 -0.000894 1.323466 11 6 0 -1.069685 1.212301 -0.252967 12 6 0 -1.104298 -1.205260 -0.252867 13 1 0 -0.897496 -1.273174 -1.302728 14 1 0 -1.372670 -2.128725 0.224947 15 1 0 -0.918852 1.277187 -1.313678 16 1 0 -1.369085 2.130517 0.217456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.368412 2.104146 0.000000 4 C 1.393093 2.121042 2.417747 0.000000 5 H 2.134668 3.061667 2.705879 1.073356 0.000000 6 H 2.139309 2.440657 3.379135 1.074279 1.809790 7 H 2.122935 3.056232 1.072206 2.703357 2.550229 8 H 2.126403 2.433773 1.073808 3.388643 3.764680 9 C 2.957765 3.638918 2.818325 2.796451 2.873340 10 H 3.638645 4.477559 3.325335 3.300068 3.011019 11 C 2.796302 3.300233 3.290226 2.199816 2.534272 12 C 2.818513 3.325824 2.264325 3.290544 3.565798 13 H 2.843046 2.987054 2.534894 3.530986 4.080861 14 H 3.568366 4.125534 2.641894 4.138606 4.247490 15 H 2.872466 3.010476 3.565009 2.533560 3.207732 16 H 3.573791 4.123858 4.152867 2.607914 2.679035 6 7 8 9 10 6 H 0.000000 7 H 3.757347 0.000000 8 H 4.259380 1.814235 0.000000 9 C 3.573682 2.842543 3.567917 0.000000 10 H 4.123547 2.986164 4.124789 1.075991 0.000000 11 C 2.607625 3.530378 4.138199 1.393045 2.120959 12 C 4.152971 2.534612 2.641490 1.368437 2.104059 13 H 4.230801 3.162855 2.652769 2.122950 3.056164 14 H 5.084649 2.652844 2.779057 2.126302 2.433472 15 H 2.677937 4.079910 4.246706 2.134708 3.061737 16 H 2.774631 4.230419 5.084427 2.139248 2.440628 11 12 13 14 15 11 C 0.000000 12 C 2.417809 0.000000 13 H 2.703559 1.072188 0.000000 14 H 3.388607 1.073834 1.814263 0.000000 15 H 1.073345 2.705966 2.550473 3.764778 0.000000 16 H 1.074271 3.379160 3.757455 4.259251 1.809766 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 1.446172 -0.006970 -0.309340 2 1 0 1.805909 -0.002887 -1.323411 3 6 0 1.102818 -1.206370 0.252890 4 6 0 1.071160 1.211170 0.252986 5 1 0 0.921202 1.276213 1.313823 6 1 0 1.371221 2.129059 -0.217672 7 1 0 0.895625 -1.273863 1.302719 8 1 0 1.369756 -2.130315 -0.224742 9 6 0 -1.446178 -0.005373 0.309269 10 1 0 -1.805542 -0.000898 1.323466 11 6 0 -1.069682 1.212295 -0.252967 12 6 0 -1.104301 -1.205266 -0.252867 13 1 0 -0.897500 -1.273181 -1.302728 14 1 0 -1.372677 -2.128731 0.224947 15 1 0 -0.918848 1.277180 -1.313678 16 1 0 -1.369078 2.130512 0.217456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5548257 3.5998653 2.3036490 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 226.9743477339 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: "H:\3rdyearphylab\MAM_chair_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000002 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=4724506. 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) = -231.614255991 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000105868 0.000153946 -0.000001495 2 1 0.000000305 0.000008536 -0.000004236 3 6 -0.004274622 -0.000061048 -0.000889557 4 6 -0.021119622 -0.000063642 -0.005043114 5 1 -0.000052459 -0.000009028 -0.000013132 6 1 0.000000799 -0.000015035 -0.000011662 7 1 0.000064919 -0.000009504 -0.000014824 8 1 0.000008806 -0.000006834 0.000002631 9 6 -0.000069715 0.000115413 0.000017233 10 1 -0.000037877 0.000018646 -0.000001461 11 6 0.021147655 -0.000055278 0.005034499 12 6 0.004225665 -0.000036080 0.000910065 13 1 -0.000046561 -0.000010765 0.000004864 14 1 0.000027779 -0.000004286 -0.000011991 15 1 -0.000000605 -0.000018727 -0.000000244 16 1 0.000019665 -0.000006315 0.000022424 ------------------------------------------------------------------- Cartesian Forces: Max 0.021147655 RMS 0.004522787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020518904 RMS 0.002308558 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071741 RMS(Int)= 0.00014028 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446185 -0.006896 -0.309340 2 1 0 1.805919 -0.002719 -1.323411 3 6 0 1.103909 -1.206421 0.253249 4 6 0 1.070072 1.211098 0.252617 5 1 0 0.920116 1.276186 1.313451 6 1 0 1.369535 2.129079 -0.218241 7 1 0 0.896722 -1.273889 1.303081 8 1 0 1.371460 -2.130291 -0.224185 9 6 0 -1.446191 -0.005309 0.309269 10 1 0 -1.805552 -0.000742 1.323466 11 6 0 -1.068601 1.212215 -0.252599 12 6 0 -1.105385 -1.205323 -0.253227 13 1 0 -0.898590 -1.273211 -1.303091 14 1 0 -1.374367 -2.128713 0.224390 15 1 0 -0.917770 1.277145 -1.313307 16 1 0 -1.367406 2.130522 0.218025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.368400 2.104180 0.000000 4 C 1.393114 2.121011 2.417755 0.000000 5 H 2.134596 3.061583 2.705761 1.073356 0.000000 6 H 2.139291 2.440573 3.379115 1.074279 1.809831 7 H 2.122989 3.056301 1.072206 2.703458 2.550203 8 H 2.126415 2.433848 1.073808 3.388665 3.764588 9 C 2.957790 3.638938 2.819365 2.795431 2.872284 10 H 3.638665 4.477576 3.326258 3.299164 3.009968 11 C 2.795282 3.299329 3.290210 2.197537 2.532114 12 C 2.819554 3.326746 2.266605 3.290529 3.565813 13 H 2.844128 2.988131 2.537057 3.530955 4.080859 14 H 3.569662 4.126713 2.644487 4.138891 4.247828 15 H 2.871410 3.009425 3.565023 2.531402 3.205883 16 H 3.572530 4.122710 4.152569 2.605348 2.676304 6 7 8 9 10 6 H 0.000000 7 H 3.757415 0.000000 8 H 4.259374 1.814206 0.000000 9 C 3.572421 2.843625 3.569213 0.000000 10 H 4.122399 2.987240 4.125968 1.075991 0.000000 11 C 2.605059 3.530347 4.138484 1.393066 2.120929 12 C 4.152673 2.536776 2.644082 1.368424 2.104094 13 H 4.230469 3.164693 2.655513 2.123004 3.056233 14 H 5.084655 2.655588 2.782228 2.126314 2.433547 15 H 2.675206 4.079908 4.247044 2.134636 3.061654 16 H 2.771494 4.230087 5.084433 2.139230 2.440544 11 12 13 14 15 11 C 0.000000 12 C 2.417818 0.000000 13 H 2.703661 1.072188 0.000000 14 H 3.388630 1.073834 1.814234 0.000000 15 H 1.073345 2.705849 2.550449 3.764687 0.000000 16 H 1.074271 3.379141 3.757523 4.259245 1.809808 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 1.446185 -0.006892 -0.309340 2 1 0 1.805919 -0.002716 -1.323411 3 6 0 1.103905 -1.206415 0.253249 4 6 0 1.070076 1.211104 0.252617 5 1 0 0.920120 1.276192 1.313451 6 1 0 1.369543 2.129084 -0.218241 7 1 0 0.896718 -1.273882 1.303081 8 1 0 1.371452 -2.130286 -0.224185 9 6 0 -1.446191 -0.005294 0.309269 10 1 0 -1.805552 -0.000725 1.323466 11 6 0 -1.068597 1.212229 -0.252599 12 6 0 -1.105389 -1.205309 -0.253227 13 1 0 -0.898594 -1.273198 -1.303091 14 1 0 -1.374375 -2.128698 0.224390 15 1 0 -0.917765 1.277158 -1.313307 16 1 0 -1.367399 2.130536 0.218025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5548885 3.5997934 2.3036322 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 226.9746506443 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: "H:\3rdyearphylab\MAM_chair_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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=4724506. 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) = -231.614331780 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000101945 -0.000375104 -0.000005942 2 1 0.000002406 -0.000006783 -0.000003821 3 6 -0.003932032 0.000192566 -0.000994052 4 6 -0.021507594 0.000193952 -0.004946815 5 1 0.000040101 0.000008012 0.000009470 6 1 0.000061505 -0.000013294 0.000021035 7 1 -0.000025484 0.000004092 -0.000037250 8 1 -0.000039408 -0.000005954 -0.000024366 9 6 -0.000066372 -0.000413702 0.000021623 10 1 -0.000039930 0.000003350 -0.000001851 11 6 0.021535944 0.000201848 0.004938394 12 6 0.003883392 0.000217899 0.001014567 13 1 0.000043827 0.000002727 0.000027246 14 1 0.000075914 -0.000003479 0.000015004 15 1 -0.000093205 -0.000001605 -0.000022936 16 1 -0.000041010 -0.000004526 -0.000010305 ------------------------------------------------------------------- Cartesian Forces: Max 0.021535944 RMS 0.004583287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020616175 RMS 0.002318143 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 --- -0.04656 0.00783 0.01512 0.01772 0.02377 Eigenvalues --- 0.02414 0.03564 0.04707 0.05975 0.06092 Eigenvalues --- 0.06144 0.06344 0.06676 0.07072 0.07346 Eigenvalues --- 0.07920 0.07927 0.08059 0.08229 0.08282 Eigenvalues --- 0.08906 0.09372 0.11130 0.13827 0.15246 Eigenvalues --- 0.15530 0.16900 0.22050 0.36482 0.36483 Eigenvalues --- 0.36695 0.36696 0.36750 0.36753 0.36810 Eigenvalues --- 0.36811 0.36953 0.36955 0.43905 0.46484 Eigenvalues --- 0.49862 0.50734 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A19 A12 1 0.66046 -0.57448 0.11294 -0.11292 -0.11288 A6 R3 R11 D36 D11 1 0.11284 -0.09220 -0.09218 0.09080 0.09071 RFO step: Lambda0=2.916839921D-03 Lambda=-8.64138890D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.02528414 RMS(Int)= 0.00781866 Iteration 2 RMS(Cart)= 0.01089257 RMS(Int)= 0.00024150 Iteration 3 RMS(Cart)= 0.00002414 RMS(Int)= 0.00024110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00013 0.00013 2.03347 R2 2.58591 -0.00010 0.00000 0.01304 0.01303 2.59894 R3 2.63259 0.00011 0.00000 -0.01084 -0.01082 2.62176 R4 2.02618 -0.00003 0.00000 0.00009 0.00009 2.02626 R5 2.02920 0.00000 0.00000 0.00046 0.00046 2.02966 R6 4.28361 -0.00553 0.00000 -0.27591 -0.27591 4.00770 R7 2.02835 0.00000 0.00000 -0.00020 -0.00020 2.02815 R8 2.03009 -0.00001 0.00000 0.00038 0.00038 2.03047 R9 4.15740 -0.02067 0.00000 -0.09302 -0.09302 4.06438 R10 2.03333 0.00001 0.00000 0.00015 0.00015 2.03347 R11 2.63249 0.00014 0.00000 -0.01081 -0.01079 2.62170 R12 2.58596 -0.00011 0.00000 0.01304 0.01302 2.59898 R13 2.02833 0.00000 0.00000 -0.00019 -0.00019 2.02813 R14 2.03008 0.00000 0.00000 0.00039 0.00039 2.03047 R15 2.02614 -0.00002 0.00000 0.00011 0.00011 2.02625 R16 2.02925 -0.00001 0.00000 0.00044 0.00044 2.02969 A1 2.06515 0.00014 0.00000 0.00296 0.00289 2.06804 A2 2.05677 -0.00015 0.00000 0.00229 0.00223 2.05900 A3 2.13297 0.00001 0.00000 -0.01270 -0.01308 2.11989 A4 2.10133 0.00020 0.00000 -0.00763 -0.00884 2.09249 A5 2.10488 0.00006 0.00000 -0.00796 -0.00846 2.09642 A6 1.72333 -0.00153 0.00000 0.03297 0.03313 1.75647 A7 2.01459 -0.00008 0.00000 -0.00760 -0.00810 2.00649 A8 1.60122 0.00015 0.00000 0.02614 0.02622 1.62744 A9 1.71495 0.00097 0.00000 0.00224 0.00227 1.71721 A10 2.08229 -0.00025 0.00000 0.00004 -0.00003 2.08225 A11 2.08870 -0.00011 0.00000 -0.00252 -0.00250 2.08620 A12 1.74165 0.00155 0.00000 -0.00080 -0.00062 1.74102 A13 2.00455 0.00013 0.00000 -0.00140 -0.00141 2.00315 A14 1.66219 -0.00019 0.00000 0.00027 0.00023 1.66242 A15 1.74199 -0.00094 0.00000 0.00866 0.00858 1.75057 A16 2.05671 -0.00014 0.00000 0.00230 0.00224 2.05895 A17 2.06498 0.00015 0.00000 0.00303 0.00295 2.06793 A18 2.13309 -0.00001 0.00000 -0.01275 -0.01313 2.11996 A19 1.74181 0.00154 0.00000 -0.00087 -0.00069 1.74112 A20 1.66143 -0.00015 0.00000 0.00053 0.00048 1.66191 A21 1.74232 -0.00095 0.00000 0.00859 0.00850 1.75082 A22 2.08244 -0.00027 0.00000 -0.00004 -0.00012 2.08232 A23 2.08868 -0.00010 0.00000 -0.00249 -0.00247 2.08621 A24 2.00454 0.00013 0.00000 -0.00140 -0.00140 2.00314 A25 1.72314 -0.00152 0.00000 0.03306 0.03321 1.75636 A26 1.60152 0.00014 0.00000 0.02602 0.02610 1.62762 A27 1.71538 0.00094 0.00000 0.00208 0.00210 1.71747 A28 2.10135 0.00020 0.00000 -0.00765 -0.00886 2.09248 A29 2.10464 0.00008 0.00000 -0.00788 -0.00838 2.09626 A30 2.01463 -0.00009 0.00000 -0.00762 -0.00811 2.00652 D1 2.96568 0.00008 0.00000 -0.03363 -0.03345 2.93223 D2 0.21308 -0.00044 0.00000 0.03739 0.03725 0.25033 D3 -1.62051 -0.00063 0.00000 0.01566 0.01565 -1.60485 D4 -0.43486 0.00006 0.00000 -0.06663 -0.06639 -0.50124 D5 3.09573 -0.00047 0.00000 0.00439 0.00431 3.10004 D6 1.26214 -0.00066 0.00000 -0.01734 -0.01728 1.24486 D7 -2.90355 0.00004 0.00000 0.00319 0.00324 -2.90031 D8 -0.26827 -0.00043 0.00000 -0.00567 -0.00567 -0.27394 D9 1.60436 -0.00060 0.00000 0.00335 0.00336 1.60772 D10 0.49580 0.00003 0.00000 0.03593 0.03590 0.53171 D11 3.13108 -0.00045 0.00000 0.02707 0.02699 -3.12511 D12 -1.27947 -0.00062 0.00000 0.03608 0.03602 -1.24345 D13 -0.95999 -0.00016 0.00000 -0.00219 -0.00241 -0.96240 D14 1.15403 -0.00012 0.00000 -0.00061 -0.00048 1.15355 D15 -3.10430 -0.00009 0.00000 -0.00352 -0.00368 -3.10798 D16 1.15398 -0.00012 0.00000 -0.00058 -0.00045 1.15353 D17 -3.01518 -0.00008 0.00000 0.00100 0.00148 -3.01371 D18 -0.99033 -0.00005 0.00000 -0.00191 -0.00172 -0.99205 D19 -3.10449 -0.00008 0.00000 -0.00345 -0.00361 -3.10809 D20 -0.99047 -0.00004 0.00000 -0.00187 -0.00168 -0.99215 D21 1.03438 -0.00001 0.00000 -0.00478 -0.00487 1.02951 D22 0.95942 -0.00012 0.00000 0.00399 0.00388 0.96330 D23 -1.15192 -0.00013 0.00000 0.00408 0.00402 -1.14790 D24 3.10037 -0.00005 0.00000 0.00379 0.00374 3.10411 D25 -1.15193 -0.00014 0.00000 0.00405 0.00399 -1.14794 D26 3.01992 -0.00014 0.00000 0.00414 0.00413 3.02405 D27 0.98903 -0.00006 0.00000 0.00385 0.00385 0.99288 D28 3.10024 -0.00005 0.00000 0.00380 0.00375 3.10399 D29 0.98890 -0.00006 0.00000 0.00389 0.00389 0.99279 D30 -1.04199 0.00002 0.00000 0.00360 0.00361 -1.03838 D31 1.60387 -0.00060 0.00000 0.00352 0.00353 1.60740 D32 -2.90480 0.00008 0.00000 0.00360 0.00365 -2.90115 D33 -0.26926 -0.00041 0.00000 -0.00537 -0.00537 -0.27463 D34 -1.27949 -0.00062 0.00000 0.03611 0.03605 -1.24343 D35 0.49504 0.00005 0.00000 0.03619 0.03617 0.53120 D36 3.13057 -0.00044 0.00000 0.02722 0.02715 -3.12547 D37 -1.62022 -0.00063 0.00000 0.01557 0.01556 -1.60465 D38 2.96573 0.00009 0.00000 -0.03362 -0.03344 2.93228 D39 0.21369 -0.00046 0.00000 0.03716 0.03703 0.25071 D40 1.26197 -0.00064 0.00000 -0.01729 -0.01724 1.24473 D41 -0.43527 0.00007 0.00000 -0.06648 -0.06624 -0.50152 D42 3.09587 -0.00048 0.00000 0.00431 0.00423 3.10010 Item Value Threshold Converged? Maximum Force 0.020668 0.000450 NO RMS Force 0.002326 0.000300 NO Maximum Displacement 0.135294 0.001800 NO RMS Displacement 0.035064 0.001200 NO Predicted change in Energy=-2.678430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421295 -0.004691 -0.313770 2 1 0 1.784990 -0.000517 -1.326502 3 6 0 1.032457 -1.202616 0.238702 4 6 0 1.047063 1.207285 0.248260 5 1 0 0.896349 1.270167 1.309012 6 1 0 1.355608 2.124932 -0.217820 7 1 0 0.851094 -1.270855 1.293300 8 1 0 1.302369 -2.127685 -0.235620 9 6 0 -1.421309 -0.003067 0.313731 10 1 0 -1.784758 0.001539 1.326552 11 6 0 -1.045617 1.208443 -0.248252 12 6 0 -1.033902 -1.201520 -0.238662 13 1 0 -0.852806 -1.270092 -1.293275 14 1 0 -1.305111 -2.126157 0.235793 15 1 0 -0.894294 1.271110 -1.308923 16 1 0 -1.353372 2.126455 0.217623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076067 0.000000 3 C 1.375298 2.112159 0.000000 4 C 1.387376 2.117356 2.409964 0.000000 5 H 2.129378 3.057819 2.697915 1.073249 0.000000 6 H 2.132794 2.435380 3.374228 1.074479 1.809076 7 H 2.123905 3.057660 1.072252 2.696607 2.541473 8 H 2.127758 2.438810 1.074051 3.379548 3.754483 9 C 2.911040 3.601489 2.732309 2.749927 2.825464 10 H 3.601314 4.447674 3.251170 3.261249 2.966152 11 C 2.749844 3.261372 3.220050 2.150776 2.490003 12 C 2.732405 3.251456 2.120783 3.220225 3.497199 13 H 2.780685 2.927609 2.430169 3.481843 4.035389 14 H 3.497989 4.062984 2.513397 4.079794 4.187272 15 H 2.824880 2.965789 3.496689 2.489530 3.171749 16 H 3.538776 4.093611 4.095771 2.570584 2.643029 6 7 8 9 10 6 H 0.000000 7 H 3.750917 0.000000 8 H 4.252987 1.809807 0.000000 9 C 3.538670 2.780406 3.497743 0.000000 10 H 4.093381 2.927082 4.062552 1.076068 0.000000 11 C 2.570361 3.481496 4.079577 1.387345 2.117298 12 C 4.095787 2.430005 2.513156 1.375322 2.112115 13 H 4.190451 3.097361 2.549289 2.123916 3.057626 14 H 5.035568 2.549330 2.649752 2.127696 2.438628 15 H 2.642267 4.034790 4.186778 2.129385 3.057853 16 H 2.743754 4.190282 5.035484 2.132772 2.435381 11 12 13 14 15 11 C 0.000000 12 C 2.410011 0.000000 13 H 2.696736 1.072245 0.000000 14 H 3.379526 1.074065 1.809828 0.000000 15 H 1.073242 2.697934 2.541589 3.754510 0.000000 16 H 1.074476 3.374266 3.750989 4.252925 1.809064 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 1.425091 -0.005000 -0.296058 2 1 0 1.801364 -0.000782 -1.304185 3 6 0 1.029547 -1.202972 0.251531 4 6 0 1.043751 1.206931 0.261269 5 1 0 0.879837 1.269794 1.320064 6 1 0 1.357965 2.124614 -0.200934 7 1 0 0.835079 -1.271233 1.303789 8 1 0 1.305450 -2.128008 -0.219395 9 6 0 -1.425103 -0.003710 0.296011 10 1 0 -1.801131 0.000853 1.304229 11 6 0 -1.042587 1.207845 -0.261253 12 6 0 -1.030711 -1.202117 -0.251516 13 1 0 -0.836493 -1.270667 -1.303794 14 1 0 -1.307696 -2.126786 0.219525 15 1 0 -0.878080 1.270531 -1.319958 16 1 0 -1.356225 2.125820 0.200755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853349 3.8058552 2.3902942 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 229.5153321536 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: "H:\3rdyearphylab\MAM_chair_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.005554 -0.000057 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=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) = -231.617070631 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 0.002693538 0.007787043 -0.000497299 2 1 -0.000133256 -0.000347360 0.000072682 3 6 -0.009628624 -0.005117556 0.000542989 4 6 -0.008250186 -0.002491899 -0.003960408 5 1 -0.000627204 0.000297573 -0.000091812 6 1 -0.000628862 0.000396291 -0.000070533 7 1 0.002418677 -0.000201678 0.000913973 8 1 0.001461154 -0.000326475 0.000504686 9 6 -0.002660988 0.007760800 0.000512327 10 1 0.000107777 -0.000342965 -0.000079911 11 6 0.008266744 -0.002484342 0.003947670 12 6 0.009590252 -0.005096586 -0.000530630 13 1 -0.002407524 -0.000200212 -0.000916899 14 1 -0.001437361 -0.000324814 -0.000509319 15 1 0.000590424 0.000293480 0.000083048 16 1 0.000645438 0.000398701 0.000079436 ------------------------------------------------------------------- Cartesian Forces: Max 0.009628624 RMS 0.003457703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009800272 RMS 0.001599280 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 --- -0.05426 0.00805 0.01559 0.01895 0.02387 Eigenvalues --- 0.02433 0.03567 0.04652 0.06023 0.06126 Eigenvalues --- 0.06130 0.06310 0.06823 0.07203 0.07230 Eigenvalues --- 0.07884 0.07893 0.08112 0.08171 0.08474 Eigenvalues --- 0.09023 0.09309 0.11245 0.14029 0.15075 Eigenvalues --- 0.15400 0.16910 0.22060 0.36482 0.36483 Eigenvalues --- 0.36695 0.36696 0.36750 0.36753 0.36810 Eigenvalues --- 0.36811 0.36953 0.36955 0.43794 0.46389 Eigenvalues --- 0.49850 0.50732 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 A19 1 -0.61493 0.60006 0.11525 0.11511 -0.10312 A12 D2 D4 D36 D41 1 -0.10306 0.09814 -0.09813 0.09810 -0.09808 RFO step: Lambda0=4.585709656D-05 Lambda=-4.28596898D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.03042601 RMS(Int)= 0.00153816 Iteration 2 RMS(Cart)= 0.00200578 RMS(Int)= 0.00044974 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00044974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 -0.00011 0.00000 -0.00042 -0.00042 2.03305 R2 2.59894 0.00620 0.00000 0.02068 0.02061 2.61955 R3 2.62176 -0.00198 0.00000 -0.00168 -0.00162 2.62014 R4 2.02626 0.00050 0.00000 0.00228 0.00228 2.02855 R5 2.02966 0.00043 0.00000 0.00252 0.00252 2.03219 R6 4.00770 -0.00316 0.00000 -0.18337 -0.18347 3.82423 R7 2.02815 0.00001 0.00000 0.00057 0.00057 2.02872 R8 2.03047 0.00019 0.00000 0.00163 0.00163 2.03210 R9 4.06438 -0.00980 0.00000 -0.21383 -0.21373 3.85065 R10 2.03347 -0.00011 0.00000 -0.00042 -0.00042 2.03305 R11 2.62170 -0.00196 0.00000 -0.00164 -0.00157 2.62013 R12 2.59898 0.00619 0.00000 0.02064 0.02058 2.61956 R13 2.02813 0.00002 0.00000 0.00058 0.00058 2.02871 R14 2.03047 0.00019 0.00000 0.00163 0.00163 2.03209 R15 2.02625 0.00051 0.00000 0.00229 0.00229 2.02854 R16 2.02969 0.00042 0.00000 0.00250 0.00250 2.03219 A1 2.06804 -0.00045 0.00000 -0.00442 -0.00449 2.06355 A2 2.05900 0.00024 0.00000 0.00375 0.00364 2.06264 A3 2.11989 0.00016 0.00000 -0.01099 -0.01179 2.10809 A4 2.09249 -0.00054 0.00000 -0.01450 -0.01611 2.07638 A5 2.09642 0.00007 0.00000 -0.01109 -0.01203 2.08440 A6 1.75647 -0.00128 0.00000 0.01642 0.01652 1.77298 A7 2.00649 -0.00035 0.00000 -0.01397 -0.01583 1.99067 A8 1.62744 0.00205 0.00000 0.04603 0.04624 1.67368 A9 1.71721 0.00119 0.00000 0.02787 0.02793 1.74514 A10 2.08225 0.00014 0.00000 -0.00335 -0.00375 2.07850 A11 2.08620 0.00004 0.00000 -0.00264 -0.00275 2.08345 A12 1.74102 0.00133 0.00000 0.02618 0.02648 1.76750 A13 2.00315 0.00000 0.00000 -0.00918 -0.00923 1.99392 A14 1.66242 -0.00097 0.00000 0.00551 0.00541 1.66783 A15 1.75057 -0.00079 0.00000 -0.00203 -0.00219 1.74838 A16 2.05895 0.00025 0.00000 0.00379 0.00368 2.06263 A17 2.06793 -0.00045 0.00000 -0.00435 -0.00442 2.06351 A18 2.11996 0.00014 0.00000 -0.01106 -0.01186 2.10810 A19 1.74112 0.00132 0.00000 0.02609 0.02639 1.76751 A20 1.66191 -0.00095 0.00000 0.00592 0.00582 1.66773 A21 1.75082 -0.00080 0.00000 -0.00220 -0.00235 1.74847 A22 2.08232 0.00013 0.00000 -0.00342 -0.00383 2.07849 A23 2.08621 0.00005 0.00000 -0.00264 -0.00274 2.08347 A24 2.00314 0.00000 0.00000 -0.00918 -0.00923 1.99391 A25 1.75636 -0.00127 0.00000 0.01652 0.01661 1.77297 A26 1.62762 0.00205 0.00000 0.04588 0.04609 1.67371 A27 1.71747 0.00117 0.00000 0.02764 0.02769 1.74517 A28 2.09248 -0.00054 0.00000 -0.01450 -0.01612 2.07637 A29 2.09626 0.00008 0.00000 -0.01098 -0.01190 2.08436 A30 2.00652 -0.00036 0.00000 -0.01400 -0.01583 1.99069 D1 2.93223 -0.00120 0.00000 -0.05225 -0.05185 2.88038 D2 0.25033 0.00092 0.00000 0.04897 0.04853 0.29886 D3 -1.60485 0.00029 0.00000 0.00841 0.00832 -1.59654 D4 -0.50124 -0.00139 0.00000 -0.09739 -0.09679 -0.59803 D5 3.10004 0.00073 0.00000 0.00383 0.00359 3.10363 D6 1.24486 0.00011 0.00000 -0.03673 -0.03662 1.20823 D7 -2.90031 -0.00028 0.00000 0.01269 0.01267 -2.88764 D8 -0.27394 0.00011 0.00000 -0.02241 -0.02246 -0.29641 D9 1.60772 0.00003 0.00000 -0.00879 -0.00880 1.59892 D10 0.53171 0.00002 0.00000 0.05890 0.05889 0.59060 D11 -3.12511 0.00040 0.00000 0.02381 0.02376 -3.10135 D12 -1.24345 0.00033 0.00000 0.03742 0.03742 -1.20603 D13 -0.96240 0.00031 0.00000 0.00234 0.00244 -0.95996 D14 1.15355 0.00005 0.00000 0.00199 0.00201 1.15556 D15 -3.10798 0.00023 0.00000 0.00023 0.00044 -3.10753 D16 1.15353 0.00005 0.00000 0.00201 0.00203 1.15556 D17 -3.01371 -0.00022 0.00000 0.00166 0.00160 -3.01211 D18 -0.99205 -0.00003 0.00000 -0.00010 0.00003 -0.99202 D19 -3.10809 0.00024 0.00000 0.00031 0.00053 -3.10757 D20 -0.99215 -0.00003 0.00000 -0.00004 0.00010 -0.99205 D21 1.02951 0.00016 0.00000 -0.00179 -0.00147 1.02804 D22 0.96330 -0.00003 0.00000 -0.00328 -0.00341 0.95989 D23 -1.14790 -0.00019 0.00000 -0.00673 -0.00687 -1.15477 D24 3.10411 0.00020 0.00000 0.00172 0.00169 3.10580 D25 -1.14794 -0.00020 0.00000 -0.00673 -0.00687 -1.15481 D26 3.02405 -0.00036 0.00000 -0.01017 -0.01033 3.01372 D27 0.99288 0.00003 0.00000 -0.00173 -0.00177 0.99111 D28 3.10399 0.00020 0.00000 0.00179 0.00177 3.10575 D29 0.99279 0.00003 0.00000 -0.00165 -0.00170 0.99110 D30 -1.03838 0.00042 0.00000 0.00679 0.00687 -1.03151 D31 1.60740 0.00003 0.00000 -0.00857 -0.00859 1.59882 D32 -2.90115 -0.00025 0.00000 0.01332 0.01330 -2.88785 D33 -0.27463 0.00012 0.00000 -0.02194 -0.02199 -0.29662 D34 -1.24343 0.00032 0.00000 0.03742 0.03741 -1.20602 D35 0.53120 0.00004 0.00000 0.05930 0.05930 0.59050 D36 -3.12547 0.00041 0.00000 0.02405 0.02401 -3.10146 D37 -1.60465 0.00030 0.00000 0.00829 0.00820 -1.59646 D38 2.93228 -0.00119 0.00000 -0.05226 -0.05185 2.88043 D39 0.25071 0.00090 0.00000 0.04867 0.04824 0.29895 D40 1.24473 0.00012 0.00000 -0.03663 -0.03652 1.20822 D41 -0.50152 -0.00138 0.00000 -0.09717 -0.09656 -0.59808 D42 3.10010 0.00072 0.00000 0.00376 0.00352 3.10362 Item Value Threshold Converged? Maximum Force 0.009800 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.109891 0.001800 NO RMS Displacement 0.032138 0.001200 NO Predicted change in Energy=-2.369725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399572 -0.001029 -0.314678 2 1 0 1.767173 -0.000928 -1.325770 3 6 0 0.984203 -1.205295 0.231926 4 6 0 0.992295 1.205378 0.234086 5 1 0 0.848554 1.273771 1.295769 6 1 0 1.297663 2.125923 -0.230350 7 1 0 0.847272 -1.274267 1.294381 8 1 0 1.284572 -2.127716 -0.232157 9 6 0 -1.399575 0.000643 0.314689 10 1 0 -1.767094 0.001211 1.325812 11 6 0 -0.990861 1.206539 -0.234116 12 6 0 -0.985630 -1.204148 -0.231855 13 1 0 -0.848816 -1.273338 -1.294309 14 1 0 -1.287118 -2.126170 0.232300 15 1 0 -0.846933 1.274683 -1.295789 16 1 0 -1.295220 2.127473 0.230209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.386205 2.118952 0.000000 4 C 1.386519 2.118669 2.410687 0.000000 5 H 2.126565 3.056335 2.701098 1.073550 0.000000 6 H 2.131062 2.438007 3.377717 1.075340 1.804689 7 H 2.124909 3.054962 1.073460 2.700720 2.548039 8 H 2.131392 2.439697 1.075386 3.378213 3.754302 9 C 2.869030 3.566426 2.672739 2.679351 2.763595 10 H 3.566369 4.418363 3.197167 3.202516 2.908939 11 C 2.679344 3.202567 3.151986 2.037676 2.393432 12 C 2.672741 3.197235 2.023694 3.152000 3.440632 13 H 2.762914 2.909194 2.386206 3.445245 4.009655 14 H 3.468964 4.033971 2.450900 4.036699 4.153512 15 H 2.763478 2.908888 3.440532 2.393341 3.096910 16 H 3.476972 4.040966 4.037711 2.466374 2.541651 6 7 8 9 10 6 H 0.000000 7 H 3.753525 0.000000 8 H 4.253660 1.802754 0.000000 9 C 3.476921 2.762881 3.468947 0.000000 10 H 4.040889 2.909079 4.033889 1.075844 0.000000 11 C 2.466298 3.445205 4.036689 1.386513 2.118662 12 C 4.037674 2.386178 2.450876 1.386212 2.118939 13 H 4.158649 3.094839 2.531693 2.124909 3.054954 14 H 4.997543 2.531674 2.613295 2.131377 2.439651 15 H 2.541469 4.009546 4.153426 2.126553 3.056341 16 H 2.633470 4.158673 4.997573 2.131063 2.438032 11 12 13 14 15 11 C 0.000000 12 C 2.410694 0.000000 13 H 2.700736 1.073458 0.000000 14 H 3.378204 1.075388 1.802766 0.000000 15 H 1.073550 2.701073 2.548022 3.754280 0.000000 16 H 1.075338 3.377728 3.753524 4.253651 1.804684 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 1.407002 -0.000579 -0.279593 2 1 0 1.799769 -0.000263 -1.281178 3 6 0 0.978724 -1.205072 0.256444 4 6 0 0.985501 1.205604 0.258826 5 1 0 0.815222 1.273900 1.316583 6 1 0 1.301905 2.126319 -0.197822 7 1 0 0.815307 -1.274138 1.315141 8 1 0 1.291085 -2.127326 -0.199992 9 6 0 -1.407007 -0.000380 0.279586 10 1 0 -1.799694 -0.000026 1.281204 11 6 0 -0.985329 1.205741 -0.258817 12 6 0 -0.978897 -1.204944 -0.256447 13 1 0 -0.815523 -1.274039 -1.315148 14 1 0 -1.291414 -2.127133 0.200017 15 1 0 -0.814935 1.273983 -1.316559 16 1 0 -1.301684 2.126505 0.197761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940978 4.0331712 2.4733565 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 231.8850508565 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000004 0.005967 -0.000198 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619196336 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 0.003747283 0.002514597 -0.000843376 2 1 -0.000118106 -0.000009081 -0.000102683 3 6 -0.003784265 -0.001872352 0.000642133 4 6 -0.001129306 -0.000786164 -0.000154200 5 1 0.000978162 0.000323802 0.000329811 6 1 0.000437419 0.000080983 0.000122479 7 1 0.001076369 -0.000300497 0.000611762 8 1 0.000974752 0.000048004 0.000076375 9 6 -0.003736500 0.002510091 0.000849558 10 1 0.000111637 -0.000007177 0.000099420 11 6 0.001130508 -0.000788899 0.000147737 12 6 0.003775583 -0.001869012 -0.000638208 13 1 -0.001075336 -0.000300937 -0.000612266 14 1 -0.000971005 0.000048224 -0.000078645 15 1 -0.000985685 0.000325621 -0.000331693 16 1 -0.000431509 0.000082796 -0.000118205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003784265 RMS 0.001371385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002867048 RMS 0.000599588 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 --- -0.05466 0.00829 0.01524 0.02042 0.02399 Eigenvalues --- 0.02477 0.03557 0.04568 0.06002 0.06184 Eigenvalues --- 0.06224 0.06343 0.07032 0.07093 0.07275 Eigenvalues --- 0.07789 0.07983 0.08031 0.08424 0.08450 Eigenvalues --- 0.09186 0.09455 0.11437 0.14372 0.14845 Eigenvalues --- 0.15199 0.16960 0.22071 0.36483 0.36483 Eigenvalues --- 0.36695 0.36696 0.36750 0.36753 0.36810 Eigenvalues --- 0.36812 0.36953 0.36957 0.43694 0.46324 Eigenvalues --- 0.49827 0.50698 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 D4 1 0.63858 -0.56929 -0.11794 -0.11779 0.11123 D41 D2 D39 D36 D11 1 0.11115 -0.10310 -0.10293 -0.10007 -0.09988 RFO step: Lambda0=3.758393551D-05 Lambda=-2.70465148D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00739145 RMS(Int)= 0.00008090 Iteration 2 RMS(Cart)= 0.00006442 RMS(Int)= 0.00005545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00006 0.00000 0.00017 0.00017 2.03321 R2 2.61955 0.00287 0.00000 0.00436 0.00436 2.62391 R3 2.62014 0.00010 0.00000 0.00373 0.00373 2.62387 R4 2.02855 0.00049 0.00000 0.00155 0.00155 2.03010 R5 2.03219 0.00020 0.00000 0.00073 0.00073 2.03292 R6 3.82423 0.00074 0.00000 0.01143 0.01143 3.83565 R7 2.02872 0.00022 0.00000 0.00086 0.00086 2.02957 R8 2.03210 0.00014 0.00000 0.00058 0.00058 2.03268 R9 3.85065 0.00154 0.00000 -0.03595 -0.03594 3.81471 R10 2.03305 0.00006 0.00000 0.00016 0.00016 2.03321 R11 2.62013 0.00010 0.00000 0.00374 0.00374 2.62387 R12 2.61956 0.00286 0.00000 0.00435 0.00435 2.62391 R13 2.02871 0.00022 0.00000 0.00086 0.00086 2.02957 R14 2.03209 0.00014 0.00000 0.00059 0.00059 2.03268 R15 2.02854 0.00049 0.00000 0.00155 0.00155 2.03010 R16 2.03219 0.00020 0.00000 0.00073 0.00073 2.03292 A1 2.06355 0.00009 0.00000 -0.00063 -0.00064 2.06291 A2 2.06264 0.00026 0.00000 0.00052 0.00050 2.06313 A3 2.10809 -0.00048 0.00000 -0.00501 -0.00512 2.10298 A4 2.07638 -0.00009 0.00000 -0.00126 -0.00135 2.07503 A5 2.08440 -0.00044 0.00000 -0.00694 -0.00699 2.07741 A6 1.77298 0.00011 0.00000 0.00262 0.00265 1.77563 A7 1.99067 -0.00012 0.00000 -0.00351 -0.00363 1.98703 A8 1.67368 0.00067 0.00000 0.00901 0.00901 1.68268 A9 1.74514 0.00048 0.00000 0.01065 0.01066 1.75581 A10 2.07850 0.00008 0.00000 -0.00331 -0.00355 2.07495 A11 2.08345 -0.00041 0.00000 -0.00543 -0.00553 2.07793 A12 1.76750 0.00038 0.00000 0.01264 0.01267 1.78017 A13 1.99392 -0.00015 0.00000 -0.00636 -0.00648 1.98744 A14 1.66783 0.00025 0.00000 0.01267 0.01267 1.68051 A15 1.74838 0.00030 0.00000 0.00322 0.00324 1.75161 A16 2.06263 0.00026 0.00000 0.00052 0.00050 2.06313 A17 2.06351 0.00009 0.00000 -0.00059 -0.00061 2.06290 A18 2.10810 -0.00048 0.00000 -0.00502 -0.00512 2.10298 A19 1.76751 0.00038 0.00000 0.01263 0.01266 1.78017 A20 1.66773 0.00026 0.00000 0.01277 0.01277 1.68050 A21 1.74847 0.00029 0.00000 0.00315 0.00316 1.75163 A22 2.07849 0.00008 0.00000 -0.00331 -0.00355 2.07494 A23 2.08347 -0.00041 0.00000 -0.00544 -0.00554 2.07793 A24 1.99391 -0.00015 0.00000 -0.00636 -0.00648 1.98743 A25 1.77297 0.00011 0.00000 0.00262 0.00265 1.77562 A26 1.67371 0.00067 0.00000 0.00899 0.00898 1.68269 A27 1.74517 0.00047 0.00000 0.01063 0.01064 1.75581 A28 2.07637 -0.00009 0.00000 -0.00126 -0.00134 2.07503 A29 2.08436 -0.00044 0.00000 -0.00690 -0.00695 2.07740 A30 1.99069 -0.00012 0.00000 -0.00353 -0.00365 1.98704 D1 2.88038 -0.00053 0.00000 -0.00949 -0.00948 2.87090 D2 0.29886 0.00078 0.00000 0.01435 0.01432 0.31318 D3 -1.59654 0.00031 0.00000 0.00245 0.00245 -1.59409 D4 -0.59803 -0.00092 0.00000 -0.02641 -0.02638 -0.62441 D5 3.10363 0.00039 0.00000 -0.00257 -0.00259 3.10104 D6 1.20823 -0.00008 0.00000 -0.01447 -0.01445 1.19378 D7 -2.88764 0.00060 0.00000 0.01567 0.01563 -2.87201 D8 -0.29641 -0.00041 0.00000 -0.01622 -0.01619 -0.31259 D9 1.59892 0.00004 0.00000 -0.00612 -0.00613 1.59279 D10 0.59060 0.00102 0.00000 0.03280 0.03275 0.62335 D11 -3.10135 0.00001 0.00000 0.00091 0.00093 -3.10042 D12 -1.20603 0.00046 0.00000 0.01101 0.01099 -1.19504 D13 -0.95996 -0.00025 0.00000 -0.00012 -0.00008 -0.96004 D14 1.15556 -0.00011 0.00000 0.00192 0.00193 1.15749 D15 -3.10753 0.00002 0.00000 0.00260 0.00263 -3.10491 D16 1.15556 -0.00011 0.00000 0.00192 0.00193 1.15749 D17 -3.01211 0.00002 0.00000 0.00396 0.00394 -3.00817 D18 -0.99202 0.00015 0.00000 0.00464 0.00464 -0.98738 D19 -3.10757 0.00002 0.00000 0.00263 0.00266 -3.10491 D20 -0.99205 0.00015 0.00000 0.00467 0.00467 -0.98739 D21 1.02804 0.00029 0.00000 0.00534 0.00537 1.03341 D22 0.95989 0.00043 0.00000 -0.00103 -0.00100 0.95888 D23 -1.15477 0.00018 0.00000 -0.00424 -0.00427 -1.15904 D24 3.10580 0.00022 0.00000 -0.00143 -0.00141 3.10439 D25 -1.15481 0.00018 0.00000 -0.00422 -0.00424 -1.15905 D26 3.01372 -0.00006 0.00000 -0.00743 -0.00751 3.00621 D27 0.99111 -0.00003 0.00000 -0.00462 -0.00465 0.98646 D28 3.10575 0.00022 0.00000 -0.00139 -0.00137 3.10438 D29 0.99110 -0.00003 0.00000 -0.00461 -0.00464 0.98646 D30 -1.03151 0.00001 0.00000 -0.00179 -0.00178 -1.03329 D31 1.59882 0.00004 0.00000 -0.00604 -0.00605 1.59277 D32 -2.88785 0.00061 0.00000 0.01586 0.01582 -2.87203 D33 -0.29662 -0.00040 0.00000 -0.01604 -0.01600 -0.31263 D34 -1.20602 0.00046 0.00000 0.01099 0.01097 -1.19505 D35 0.59050 0.00103 0.00000 0.03289 0.03284 0.62334 D36 -3.10146 0.00002 0.00000 0.00099 0.00102 -3.10044 D37 -1.59646 0.00031 0.00000 0.00238 0.00238 -1.59408 D38 2.88043 -0.00053 0.00000 -0.00954 -0.00952 2.87091 D39 0.29895 0.00078 0.00000 0.01426 0.01423 0.31318 D40 1.20822 -0.00008 0.00000 -0.01445 -0.01443 1.19378 D41 -0.59808 -0.00092 0.00000 -0.02636 -0.02633 -0.62441 D42 3.10362 0.00039 0.00000 -0.00257 -0.00258 3.10104 Item Value Threshold Converged? Maximum Force 0.002867 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.027521 0.001800 NO RMS Displacement 0.007399 0.001200 NO Predicted change in Energy=-1.166582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406904 -0.000543 -0.312626 2 1 0 1.774336 -0.001071 -1.323871 3 6 0 0.986955 -1.206126 0.233434 4 6 0 0.983227 1.204763 0.231108 5 1 0 0.853834 1.277083 1.294833 6 1 0 1.291760 2.124573 -0.233407 7 1 0 0.858678 -1.277187 1.297660 8 1 0 1.299136 -2.125695 -0.229408 9 6 0 -1.406894 0.001141 0.312647 10 1 0 -1.774313 0.001101 1.323899 11 6 0 -0.981789 1.205914 -0.231153 12 6 0 -0.988381 -1.204970 -0.233353 13 1 0 -0.860197 -1.276238 -1.297575 14 1 0 -1.301649 -2.124143 0.229542 15 1 0 -0.852307 1.278012 -1.294883 16 1 0 -1.289243 2.126117 0.233300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075930 0.000000 3 C 1.388513 2.120690 0.000000 4 C 1.388492 2.120813 2.410892 0.000000 5 H 2.126532 3.055915 2.703815 1.074004 0.000000 6 H 2.129708 2.437284 3.377041 1.075648 1.801538 7 H 2.126826 3.056031 1.074281 2.704277 2.554276 8 H 2.129509 2.436739 1.075773 3.376955 3.755064 9 C 2.882434 3.577488 2.682216 2.677318 2.775538 10 H 3.577479 4.427596 3.204858 3.201097 2.921666 11 C 2.677317 3.201104 3.147972 2.018656 2.388140 12 C 2.682222 3.204873 2.029740 3.147979 3.448144 13 H 2.781595 2.927031 2.400183 3.448253 4.022180 14 H 3.484233 4.047495 2.465863 4.037608 4.165248 15 H 2.775530 2.921669 3.448127 2.388138 3.101217 16 H 3.477057 4.041686 4.035458 2.452146 2.537813 6 7 8 9 10 6 H 0.000000 7 H 3.755489 0.000000 8 H 4.250277 1.801639 0.000000 9 C 3.477050 2.781580 3.484229 0.000000 10 H 4.041676 2.927004 4.047482 1.075930 0.000000 11 C 2.452135 3.448242 4.037603 1.388492 2.120814 12 C 4.035456 2.400175 2.465864 1.388514 2.120691 13 H 4.162799 3.112841 2.554462 2.126826 3.056031 14 H 4.999168 2.554452 2.640969 2.129510 2.436738 15 H 2.537799 4.022162 4.165233 2.126528 3.055914 16 H 2.622860 4.162800 4.999171 2.129709 2.437291 11 12 13 14 15 11 C 0.000000 12 C 2.410894 0.000000 13 H 2.704278 1.074281 0.000000 14 H 3.376955 1.075773 1.801640 0.000000 15 H 1.074004 2.703805 2.554264 3.755055 0.000000 16 H 1.075648 3.377044 3.755487 4.250280 1.801538 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 1.414228 0.000184 -0.277610 2 1 0 1.806654 -0.000109 -1.279421 3 6 0 0.981536 -1.205651 0.257842 4 6 0 0.976499 1.205235 0.255452 5 1 0 0.820696 1.277455 1.315638 6 1 0 1.295948 2.125233 -0.201250 7 1 0 0.826918 -1.276812 1.318553 8 1 0 1.305633 -2.125031 -0.197118 9 6 0 -1.414226 0.000256 0.277612 10 1 0 -1.806639 -0.000017 1.279430 11 6 0 -0.976435 1.205284 -0.255452 12 6 0 -0.981603 -1.205603 -0.257843 13 1 0 -0.826996 -1.276771 -1.318556 14 1 0 -1.305745 -2.124965 0.197120 15 1 0 -0.820625 1.277483 -1.315639 16 1 0 -1.295847 2.125301 0.201235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953626 4.0234480 2.4689685 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 231.7145998961 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: "H:\3rdyearphylab\MAM_chair_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000254 -0.000022 Ang= -0.03 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) = -231.619313656 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000118606 -0.001364878 -0.000498985 2 1 -0.000054177 0.000005112 0.000029167 3 6 0.000569889 0.000197032 -0.000017378 4 6 -0.001351539 0.001080773 0.000460610 5 1 0.000339093 0.000064914 0.000227179 6 1 0.000375142 0.000182418 0.000064668 7 1 -0.000370077 -0.000009940 -0.000123606 8 1 -0.000146688 -0.000155088 -0.000094113 9 6 0.000117265 -0.001366248 0.000499431 10 1 0.000053675 0.000005234 -0.000029785 11 6 0.001351909 0.001077867 -0.000462187 12 6 -0.000569740 0.000199986 0.000018480 13 1 0.000370435 -0.000010545 0.000123375 14 1 0.000146584 -0.000155317 0.000094031 15 1 -0.000339239 0.000065780 -0.000226980 16 1 -0.000373925 0.000182898 -0.000063906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366248 RMS 0.000510580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412834 RMS 0.000264673 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 --- -0.05749 0.00827 0.01348 0.01932 0.02404 Eigenvalues --- 0.02493 0.03559 0.04540 0.06018 0.06156 Eigenvalues --- 0.06241 0.06396 0.07056 0.07109 0.07246 Eigenvalues --- 0.07740 0.08000 0.08009 0.08422 0.08573 Eigenvalues --- 0.09248 0.09663 0.11517 0.14576 0.14754 Eigenvalues --- 0.15116 0.16974 0.22075 0.36483 0.36483 Eigenvalues --- 0.36695 0.36696 0.36749 0.36753 0.36809 Eigenvalues --- 0.36811 0.36954 0.36961 0.43735 0.46483 Eigenvalues --- 0.49832 0.50704 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 R3 1 -0.60820 0.60057 0.11255 0.11241 -0.10272 R11 A19 A12 D36 D11 1 -0.10268 -0.10082 -0.10078 0.09993 0.09984 RFO step: Lambda0=5.797505969D-06 Lambda=-2.85037664D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322559 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 -0.00005 0.00000 -0.00014 -0.00014 2.03307 R2 2.62391 -0.00016 0.00000 0.00178 0.00178 2.62569 R3 2.62387 0.00141 0.00000 0.00198 0.00198 2.62585 R4 2.03010 -0.00008 0.00000 -0.00008 -0.00008 2.03002 R5 2.03292 0.00013 0.00000 0.00051 0.00051 2.03343 R6 3.83565 -0.00043 0.00000 -0.01898 -0.01898 3.81667 R7 2.02957 0.00019 0.00000 0.00057 0.00057 2.03014 R8 2.03268 0.00024 0.00000 0.00077 0.00077 2.03346 R9 3.81471 -0.00029 0.00000 -0.00173 -0.00173 3.81297 R10 2.03321 -0.00005 0.00000 -0.00014 -0.00014 2.03307 R11 2.62387 0.00141 0.00000 0.00198 0.00198 2.62585 R12 2.62391 -0.00016 0.00000 0.00177 0.00177 2.62569 R13 2.02957 0.00019 0.00000 0.00057 0.00057 2.03014 R14 2.03268 0.00024 0.00000 0.00077 0.00077 2.03345 R15 2.03010 -0.00008 0.00000 -0.00008 -0.00008 2.03002 R16 2.03292 0.00013 0.00000 0.00051 0.00051 2.03343 A1 2.06291 -0.00004 0.00000 -0.00072 -0.00072 2.06219 A2 2.06313 -0.00008 0.00000 -0.00061 -0.00061 2.06253 A3 2.10298 0.00016 0.00000 0.00075 0.00075 2.10373 A4 2.07503 0.00006 0.00000 0.00006 0.00006 2.07509 A5 2.07741 0.00010 0.00000 -0.00033 -0.00033 2.07708 A6 1.77563 0.00005 0.00000 0.00201 0.00201 1.77764 A7 1.98703 0.00002 0.00000 -0.00088 -0.00088 1.98615 A8 1.68268 -0.00025 0.00000 0.00057 0.00056 1.68325 A9 1.75581 -0.00012 0.00000 -0.00062 -0.00062 1.75519 A10 2.07495 -0.00012 0.00000 -0.00042 -0.00042 2.07453 A11 2.07793 0.00004 0.00000 -0.00101 -0.00101 2.07691 A12 1.78017 -0.00025 0.00000 -0.00160 -0.00160 1.77857 A13 1.98744 -0.00010 0.00000 -0.00175 -0.00176 1.98568 A14 1.68051 0.00041 0.00000 0.00390 0.00390 1.68441 A15 1.75161 0.00018 0.00000 0.00361 0.00361 1.75522 A16 2.06313 -0.00008 0.00000 -0.00060 -0.00061 2.06253 A17 2.06290 -0.00004 0.00000 -0.00072 -0.00072 2.06219 A18 2.10298 0.00016 0.00000 0.00075 0.00075 2.10373 A19 1.78017 -0.00025 0.00000 -0.00160 -0.00160 1.77857 A20 1.68050 0.00041 0.00000 0.00392 0.00392 1.68442 A21 1.75163 0.00018 0.00000 0.00359 0.00359 1.75522 A22 2.07494 -0.00012 0.00000 -0.00041 -0.00041 2.07453 A23 2.07793 0.00004 0.00000 -0.00102 -0.00102 2.07691 A24 1.98743 -0.00010 0.00000 -0.00174 -0.00176 1.98568 A25 1.77562 0.00005 0.00000 0.00202 0.00202 1.77764 A26 1.68269 -0.00025 0.00000 0.00055 0.00055 1.68324 A27 1.75581 -0.00013 0.00000 -0.00063 -0.00062 1.75518 A28 2.07503 0.00006 0.00000 0.00007 0.00006 2.07509 A29 2.07740 0.00010 0.00000 -0.00032 -0.00032 2.07708 A30 1.98704 0.00002 0.00000 -0.00088 -0.00088 1.98616 D1 2.87090 0.00018 0.00000 -0.00011 -0.00011 2.87079 D2 0.31318 -0.00016 0.00000 0.00228 0.00228 0.31546 D3 -1.59409 -0.00008 0.00000 0.00184 0.00184 -1.59225 D4 -0.62441 0.00028 0.00000 -0.00204 -0.00204 -0.62645 D5 3.10104 -0.00005 0.00000 0.00035 0.00035 3.10139 D6 1.19378 0.00003 0.00000 -0.00009 -0.00009 1.19369 D7 -2.87201 0.00018 0.00000 0.00299 0.00299 -2.86902 D8 -0.31259 -0.00018 0.00000 -0.00345 -0.00345 -0.31604 D9 1.59279 -0.00011 0.00000 -0.00054 -0.00054 1.59225 D10 0.62335 0.00007 0.00000 0.00495 0.00494 0.62830 D11 -3.10042 -0.00029 0.00000 -0.00150 -0.00150 -3.10191 D12 -1.19504 -0.00022 0.00000 0.00142 0.00142 -1.19362 D13 -0.96004 0.00008 0.00000 0.00112 0.00112 -0.95892 D14 1.15749 0.00007 0.00000 0.00188 0.00188 1.15937 D15 -3.10491 0.00000 0.00000 0.00098 0.00098 -3.10393 D16 1.15749 0.00007 0.00000 0.00188 0.00188 1.15937 D17 -3.00817 0.00007 0.00000 0.00265 0.00265 -3.00552 D18 -0.98738 0.00000 0.00000 0.00174 0.00174 -0.98564 D19 -3.10491 0.00000 0.00000 0.00098 0.00098 -3.10393 D20 -0.98739 0.00000 0.00000 0.00175 0.00175 -0.98564 D21 1.03341 -0.00007 0.00000 0.00084 0.00084 1.03425 D22 0.95888 -0.00011 0.00000 -0.00088 -0.00088 0.95800 D23 -1.15904 -0.00005 0.00000 -0.00127 -0.00126 -1.16031 D24 3.10439 -0.00009 0.00000 -0.00121 -0.00122 3.10318 D25 -1.15905 -0.00005 0.00000 -0.00125 -0.00125 -1.16030 D26 3.00621 0.00002 0.00000 -0.00164 -0.00164 3.00457 D27 0.98646 -0.00002 0.00000 -0.00159 -0.00159 0.98487 D28 3.10438 -0.00009 0.00000 -0.00120 -0.00120 3.10318 D29 0.98646 -0.00002 0.00000 -0.00159 -0.00159 0.98487 D30 -1.03329 -0.00006 0.00000 -0.00154 -0.00154 -1.03483 D31 1.59277 -0.00011 0.00000 -0.00051 -0.00051 1.59226 D32 -2.87203 0.00018 0.00000 0.00303 0.00303 -2.86900 D33 -0.31263 -0.00018 0.00000 -0.00340 -0.00340 -0.31603 D34 -1.19505 -0.00022 0.00000 0.00143 0.00143 -1.19362 D35 0.62334 0.00007 0.00000 0.00497 0.00497 0.62831 D36 -3.10044 -0.00029 0.00000 -0.00146 -0.00146 -3.10190 D37 -1.59408 -0.00007 0.00000 0.00183 0.00182 -1.59225 D38 2.87091 0.00018 0.00000 -0.00012 -0.00012 2.87079 D39 0.31318 -0.00016 0.00000 0.00227 0.00227 0.31545 D40 1.19378 0.00003 0.00000 -0.00009 -0.00009 1.19369 D41 -0.62441 0.00028 0.00000 -0.00204 -0.00204 -0.62645 D42 3.10104 -0.00005 0.00000 0.00035 0.00035 3.10139 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.009994 0.001800 NO RMS Displacement 0.003225 0.001200 NO Predicted change in Energy=-1.136007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404833 -0.000717 -0.312237 2 1 0 1.771704 -0.001336 -1.323606 3 6 0 0.982008 -1.206958 0.232541 4 6 0 0.982599 1.206181 0.231765 5 1 0 0.856519 1.279354 1.296132 6 1 0 1.295410 2.125326 -0.232157 7 1 0 0.854078 -1.279420 1.296672 8 1 0 1.293854 -2.126643 -0.230922 9 6 0 -1.404826 0.000968 0.312256 10 1 0 -1.771703 0.000839 1.323622 11 6 0 -0.981163 1.207334 -0.231815 12 6 0 -0.983430 -1.205803 -0.232454 13 1 0 -0.855584 -1.278475 -1.296581 14 1 0 -1.296361 -2.125094 0.231059 15 1 0 -0.855006 1.280300 -1.296188 16 1 0 -1.292877 2.126875 0.232061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389453 2.121022 0.000000 4 C 1.389541 2.121312 2.413139 0.000000 5 H 2.127459 3.056266 2.707161 1.074304 0.000000 6 H 2.130363 2.437378 3.379095 1.076058 1.801100 7 H 2.127675 3.056369 1.074240 2.707168 2.558776 8 H 2.130374 2.437053 1.076042 3.379154 3.758188 9 C 2.878225 3.573009 2.676269 2.675597 2.777763 10 H 3.573013 4.423071 3.198775 3.198623 2.922826 11 C 2.675600 3.198620 3.146184 2.017739 2.391001 12 C 2.676266 3.198768 2.019695 3.146179 3.449347 13 H 2.776884 2.921379 2.391667 3.447938 4.024419 14 H 3.479167 4.042321 2.456409 4.036218 4.166478 15 H 2.777776 2.922833 3.449360 2.391010 3.106355 16 H 3.478584 4.042405 4.036031 2.454683 2.543707 6 7 8 9 10 6 H 0.000000 7 H 3.758243 0.000000 8 H 4.251970 1.801314 0.000000 9 C 3.478586 2.776890 3.479174 0.000000 10 H 4.042410 2.921390 4.042330 1.075854 0.000000 11 C 2.454688 3.447946 4.036225 1.389541 2.121313 12 C 4.036029 2.391670 2.456415 1.389453 2.121022 13 H 4.164809 3.106108 2.544622 2.127674 3.056368 14 H 4.999792 2.544619 2.631092 2.130375 2.437055 15 H 2.543721 4.024433 4.166492 2.127460 3.056266 16 H 2.629587 4.164812 4.999795 2.130362 2.437377 11 12 13 14 15 11 C 0.000000 12 C 2.413139 0.000000 13 H 2.707166 1.074240 0.000000 14 H 3.379154 1.076042 1.801315 0.000000 15 H 1.074304 2.707163 2.558775 3.758189 0.000000 16 H 1.076058 3.379093 3.758241 4.251970 1.801101 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 1.412184 -0.000002 -0.277093 2 1 0 1.804179 -0.000364 -1.278992 3 6 0 0.976648 -1.206522 0.256948 4 6 0 0.975755 1.206617 0.256220 5 1 0 0.823108 1.279681 1.317110 6 1 0 1.299472 2.125970 -0.199740 7 1 0 0.822249 -1.279095 1.317554 8 1 0 1.300535 -2.126000 -0.198602 9 6 0 -1.412184 -0.000084 0.277093 10 1 0 -1.804184 -0.000471 1.278990 11 6 0 -0.975828 1.206562 -0.256220 12 6 0 -0.976575 -1.206577 -0.256948 13 1 0 -0.822169 -1.279138 -1.317554 14 1 0 -1.300402 -2.126076 0.198600 15 1 0 -0.823196 1.279637 -1.317112 16 1 0 -1.299594 2.125894 0.199746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886882 4.0377652 2.4722157 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 231.7756483510 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: "H:\3rdyearphylab\MAM_chair_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000127 -0.000028 Ang= -0.01 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) = -231.619321678 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000005851 -0.000356363 -0.000076251 2 1 0.000000327 0.000017856 -0.000014541 3 6 0.000330589 0.000301542 0.000005472 4 6 -0.000088421 0.000044287 0.000123757 5 1 -0.000038133 -0.000040181 -0.000007980 6 1 0.000057956 -0.000059560 -0.000013473 7 1 -0.000026935 0.000042250 0.000005382 8 1 0.000013374 0.000050473 -0.000013816 9 6 0.000005012 -0.000356372 0.000075904 10 1 0.000000202 0.000017989 0.000014777 11 6 0.000088280 0.000043832 -0.000123437 12 6 -0.000329713 0.000301241 -0.000005603 13 1 0.000026845 0.000042078 -0.000005397 14 1 -0.000013923 0.000050530 0.000013699 15 1 0.000038811 -0.000040240 0.000008263 16 1 -0.000058419 -0.000059362 0.000013244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356372 RMS 0.000124827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363500 RMS 0.000070039 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 --- -0.05489 0.00832 0.01501 0.01850 0.02405 Eigenvalues --- 0.02497 0.03558 0.04538 0.06025 0.06145 Eigenvalues --- 0.06245 0.06324 0.07050 0.07144 0.07254 Eigenvalues --- 0.07729 0.07984 0.08014 0.08205 0.08527 Eigenvalues --- 0.09254 0.09889 0.11523 0.14748 0.14975 Eigenvalues --- 0.15138 0.16981 0.22075 0.36483 0.36484 Eigenvalues --- 0.36695 0.36699 0.36751 0.36757 0.36806 Eigenvalues --- 0.36810 0.36954 0.36963 0.43722 0.46198 Eigenvalues --- 0.49831 0.50943 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 R3 1 -0.62159 0.56859 -0.10911 -0.10902 0.10686 R11 D8 D33 D11 D36 1 0.10683 -0.10266 -0.10252 -0.10232 -0.10227 RFO step: Lambda0=7.739997962D-07 Lambda=-2.41289791D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084782 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 0.00004 0.00004 2.03310 R2 2.62569 -0.00036 0.00000 -0.00051 -0.00051 2.62518 R3 2.62585 0.00001 0.00000 -0.00053 -0.00053 2.62532 R4 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R5 2.03343 -0.00003 0.00000 -0.00013 -0.00013 2.03330 R6 3.81667 0.00023 0.00000 0.00170 0.00170 3.81837 R7 2.03014 -0.00001 0.00000 -0.00008 -0.00008 2.03006 R8 2.03346 -0.00003 0.00000 -0.00014 -0.00014 2.03332 R9 3.81297 0.00001 0.00000 0.00527 0.00527 3.81824 R10 2.03307 0.00001 0.00000 0.00004 0.00004 2.03310 R11 2.62585 0.00001 0.00000 -0.00054 -0.00053 2.62532 R12 2.62569 -0.00036 0.00000 -0.00051 -0.00051 2.62518 R13 2.03014 -0.00001 0.00000 -0.00008 -0.00008 2.03006 R14 2.03345 -0.00003 0.00000 -0.00014 -0.00014 2.03332 R15 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R16 2.03343 -0.00003 0.00000 -0.00013 -0.00013 2.03330 A1 2.06219 0.00007 0.00000 0.00059 0.00059 2.06278 A2 2.06253 0.00001 0.00000 0.00029 0.00029 2.06282 A3 2.10373 -0.00009 0.00000 -0.00056 -0.00056 2.10317 A4 2.07509 0.00003 0.00000 -0.00013 -0.00013 2.07496 A5 2.07708 -0.00007 0.00000 0.00000 0.00000 2.07707 A6 1.77764 0.00003 0.00000 0.00008 0.00008 1.77772 A7 1.98615 0.00003 0.00000 0.00036 0.00036 1.98652 A8 1.68325 -0.00005 0.00000 -0.00025 -0.00025 1.68300 A9 1.75519 0.00003 0.00000 -0.00023 -0.00023 1.75495 A10 2.07453 0.00002 0.00000 0.00032 0.00032 2.07485 A11 2.07691 -0.00007 0.00000 0.00005 0.00005 2.07696 A12 1.77857 0.00002 0.00000 -0.00078 -0.00078 1.77779 A13 1.98568 0.00003 0.00000 0.00076 0.00076 1.98644 A14 1.68441 -0.00002 0.00000 -0.00115 -0.00115 1.68326 A15 1.75522 0.00003 0.00000 -0.00006 -0.00006 1.75516 A16 2.06253 0.00001 0.00000 0.00029 0.00029 2.06282 A17 2.06219 0.00007 0.00000 0.00059 0.00059 2.06278 A18 2.10373 -0.00009 0.00000 -0.00056 -0.00056 2.10317 A19 1.77857 0.00002 0.00000 -0.00078 -0.00078 1.77779 A20 1.68442 -0.00002 0.00000 -0.00116 -0.00116 1.68326 A21 1.75522 0.00003 0.00000 -0.00005 -0.00005 1.75516 A22 2.07453 0.00002 0.00000 0.00032 0.00032 2.07484 A23 2.07691 -0.00007 0.00000 0.00005 0.00005 2.07696 A24 1.98568 0.00003 0.00000 0.00076 0.00076 1.98644 A25 1.77764 0.00003 0.00000 0.00008 0.00008 1.77772 A26 1.68324 -0.00005 0.00000 -0.00025 -0.00025 1.68299 A27 1.75518 0.00003 0.00000 -0.00023 -0.00023 1.75495 A28 2.07509 0.00003 0.00000 -0.00013 -0.00013 2.07496 A29 2.07708 -0.00007 0.00000 -0.00001 -0.00001 2.07708 A30 1.98616 0.00003 0.00000 0.00036 0.00036 1.98652 D1 2.87079 -0.00001 0.00000 0.00020 0.00020 2.87100 D2 0.31546 0.00000 0.00000 -0.00033 -0.00033 0.31513 D3 -1.59225 -0.00004 0.00000 -0.00009 -0.00009 -1.59234 D4 -0.62645 -0.00001 0.00000 0.00127 0.00127 -0.62518 D5 3.10139 -0.00001 0.00000 0.00074 0.00074 3.10213 D6 1.19369 -0.00004 0.00000 0.00097 0.00097 1.19466 D7 -2.86902 -0.00002 0.00000 -0.00155 -0.00155 -2.87058 D8 -0.31604 -0.00003 0.00000 0.00076 0.00076 -0.31528 D9 1.59225 -0.00002 0.00000 0.00020 0.00020 1.59245 D10 0.62830 -0.00003 0.00000 -0.00268 -0.00268 0.62562 D11 -3.10191 -0.00004 0.00000 -0.00036 -0.00036 -3.10228 D12 -1.19362 -0.00002 0.00000 -0.00093 -0.00093 -1.19455 D13 -0.95892 -0.00009 0.00000 -0.00061 -0.00061 -0.95953 D14 1.15937 -0.00006 0.00000 -0.00080 -0.00080 1.15857 D15 -3.10393 -0.00003 0.00000 -0.00054 -0.00054 -3.10447 D16 1.15937 -0.00006 0.00000 -0.00080 -0.00080 1.15857 D17 -3.00552 -0.00003 0.00000 -0.00100 -0.00100 -3.00653 D18 -0.98564 -0.00001 0.00000 -0.00074 -0.00074 -0.98638 D19 -3.10393 -0.00003 0.00000 -0.00054 -0.00054 -3.10447 D20 -0.98564 -0.00001 0.00000 -0.00074 -0.00074 -0.98638 D21 1.03425 0.00002 0.00000 -0.00048 -0.00048 1.03377 D22 0.95800 0.00007 0.00000 0.00120 0.00120 0.95920 D23 -1.16031 0.00005 0.00000 0.00143 0.00143 -1.15887 D24 3.10318 0.00001 0.00000 0.00096 0.00096 3.10413 D25 -1.16030 0.00005 0.00000 0.00143 0.00143 -1.15887 D26 3.00457 0.00002 0.00000 0.00167 0.00167 3.00624 D27 0.98487 -0.00001 0.00000 0.00119 0.00119 0.98606 D28 3.10318 0.00001 0.00000 0.00095 0.00095 3.10413 D29 0.98487 -0.00001 0.00000 0.00119 0.00119 0.98606 D30 -1.03483 -0.00004 0.00000 0.00071 0.00071 -1.03412 D31 1.59226 -0.00002 0.00000 0.00019 0.00019 1.59245 D32 -2.86900 -0.00002 0.00000 -0.00157 -0.00157 -2.87057 D33 -0.31603 -0.00003 0.00000 0.00075 0.00075 -0.31528 D34 -1.19362 -0.00002 0.00000 -0.00093 -0.00093 -1.19455 D35 0.62831 -0.00003 0.00000 -0.00269 -0.00269 0.62562 D36 -3.10190 -0.00004 0.00000 -0.00037 -0.00037 -3.10227 D37 -1.59225 -0.00004 0.00000 -0.00009 -0.00009 -1.59234 D38 2.87079 -0.00001 0.00000 0.00021 0.00021 2.87100 D39 0.31545 0.00000 0.00000 -0.00032 -0.00032 0.31512 D40 1.19369 -0.00004 0.00000 0.00097 0.00097 1.19466 D41 -0.62645 -0.00001 0.00000 0.00127 0.00127 -0.62518 D42 3.10139 -0.00001 0.00000 0.00074 0.00074 3.10213 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002513 0.001800 NO RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-8.191960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405298 -0.000718 -0.312689 2 1 0 1.772153 -0.001061 -1.324083 3 6 0 0.982501 -1.206515 0.232406 4 6 0 0.983929 1.205756 0.232201 5 1 0 0.856487 1.278050 1.296421 6 1 0 1.296639 2.125034 -0.231356 7 1 0 0.854553 -1.278445 1.296569 8 1 0 1.293930 -2.126309 -0.230967 9 6 0 -1.405291 0.000965 0.312707 10 1 0 -1.772148 0.001113 1.324102 11 6 0 -0.982493 1.206909 -0.232249 12 6 0 -0.983924 -1.205361 -0.232321 13 1 0 -0.856061 -1.277502 -1.296480 14 1 0 -1.296440 -2.124761 0.231103 15 1 0 -0.854966 1.278993 -1.296473 16 1 0 -1.294112 2.126583 0.231257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389183 2.121162 0.000000 4 C 1.389258 2.121256 2.412271 0.000000 5 H 2.127363 3.056405 2.705747 1.074259 0.000000 6 H 2.130081 2.437304 3.378310 1.075985 1.801449 7 H 2.127350 3.056390 1.074238 2.705712 2.556496 8 H 2.130075 2.437270 1.075976 3.378356 3.756851 9 C 2.879328 3.574247 2.676940 2.677009 2.777458 10 H 3.574248 4.424360 3.199727 3.199902 2.922508 11 C 2.677009 3.199901 3.146700 2.020527 2.392433 12 C 2.676939 3.199726 2.020594 3.146699 3.448404 13 H 2.777006 2.921913 2.392246 3.448043 4.023282 14 H 3.479462 4.042892 2.456981 4.036389 4.165227 15 H 2.777460 2.922508 3.448406 2.392434 3.106794 16 H 3.479670 4.043258 4.036398 2.457111 2.545517 6 7 8 9 10 6 H 0.000000 7 H 3.756816 0.000000 8 H 4.251345 1.801469 0.000000 9 C 3.479669 2.777007 3.479464 0.000000 10 H 4.043259 2.921915 4.042894 1.075873 0.000000 11 C 2.457111 3.448044 4.036391 1.389258 2.121256 12 C 4.036397 2.392246 2.456982 1.389183 2.121162 13 H 4.164836 3.106462 2.545241 2.127350 3.056390 14 H 4.999869 2.545239 2.631260 2.130075 2.437270 15 H 2.545518 4.023284 4.165230 2.127363 3.056405 16 H 2.631730 4.164837 4.999871 2.130081 2.437304 11 12 13 14 15 11 C 0.000000 12 C 2.412271 0.000000 13 H 2.705711 1.074238 0.000000 14 H 3.378356 1.075976 1.801469 0.000000 15 H 1.074259 2.705747 2.556495 3.756851 0.000000 16 H 1.075985 3.378310 3.756816 4.251345 1.801449 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 1.412656 -0.000040 -0.277554 2 1 0 1.804620 -0.000134 -1.279486 3 6 0 0.977120 -1.206104 0.256811 4 6 0 0.977106 1.206167 0.256673 5 1 0 0.823119 1.278354 1.317385 6 1 0 1.300727 2.125645 -0.198929 7 1 0 0.822716 -1.278141 1.317452 8 1 0 1.300559 -2.125699 -0.198663 9 6 0 -1.412656 -0.000058 0.277554 10 1 0 -1.804622 -0.000158 1.279485 11 6 0 -0.977122 1.206155 -0.256673 12 6 0 -0.977104 -1.206116 -0.256811 13 1 0 -0.822699 -1.278151 -1.317452 14 1 0 -1.300529 -2.125716 0.198663 15 1 0 -0.823137 1.278344 -1.317385 16 1 0 -1.300755 2.125629 0.198930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909569 4.0331963 2.4714717 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 231.7570646048 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: "H:\3rdyearphylab\MAM_chair_TS_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000048 0.000012 Ang= 0.01 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) = -231.619322400 A.U. after 9 cycles NFock= 9 Conv=0.87D-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 -0.000029616 -0.000004262 -0.000045980 2 1 -0.000013282 0.000003911 0.000011508 3 6 0.000004572 -0.000053596 0.000022295 4 6 -0.000035793 0.000056332 0.000015533 5 1 -0.000014834 -0.000014416 -0.000012937 6 1 0.000010408 0.000009682 0.000005070 7 1 0.000001849 0.000013488 -0.000000452 8 1 0.000021188 -0.000010967 0.000005666 9 6 0.000029593 -0.000004286 0.000045922 10 1 0.000013382 0.000003933 -0.000011481 11 6 0.000035760 0.000056070 -0.000015503 12 6 -0.000004510 -0.000053664 -0.000022246 13 1 -0.000001852 0.000013433 0.000000436 14 1 -0.000021377 -0.000010961 -0.000005729 15 1 0.000014926 -0.000014409 0.000012982 16 1 -0.000010413 0.000009714 -0.000005085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056332 RMS 0.000023291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060053 RMS 0.000015135 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 --- -0.05150 0.00761 0.01150 0.01961 0.02405 Eigenvalues --- 0.02479 0.03560 0.04539 0.06023 0.06066 Eigenvalues --- 0.06210 0.06246 0.07054 0.07150 0.07296 Eigenvalues --- 0.07737 0.07982 0.08015 0.08132 0.08579 Eigenvalues --- 0.09250 0.09985 0.11520 0.14751 0.15100 Eigenvalues --- 0.15444 0.16975 0.22075 0.36483 0.36490 Eigenvalues --- 0.36695 0.36698 0.36751 0.36763 0.36809 Eigenvalues --- 0.36811 0.36954 0.36964 0.43726 0.45878 Eigenvalues --- 0.49831 0.51237 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 D8 1 0.59314 -0.57023 -0.10533 -0.10528 -0.10395 D33 D11 R3 D36 R11 1 -0.10377 -0.10159 0.10151 -0.10151 0.10149 RFO step: Lambda0=2.427255832D-08 Lambda=-2.07785990D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031022 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00002 0.00000 -0.00005 -0.00005 2.03305 R2 2.62518 0.00004 0.00000 0.00015 0.00015 2.62533 R3 2.62532 0.00004 0.00000 0.00002 0.00002 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R5 2.03330 0.00001 0.00000 0.00004 0.00004 2.03334 R6 3.81837 0.00001 0.00000 -0.00006 -0.00006 3.81831 R7 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R9 3.81824 -0.00006 0.00000 0.00014 0.00014 3.81838 R10 2.03310 -0.00002 0.00000 -0.00005 -0.00005 2.03305 R11 2.62532 0.00004 0.00000 0.00002 0.00002 2.62534 R12 2.62518 0.00004 0.00000 0.00015 0.00015 2.62533 R13 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R14 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R16 2.03330 0.00001 0.00000 0.00004 0.00004 2.03334 A1 2.06278 0.00000 0.00000 0.00007 0.00007 2.06285 A2 2.06282 -0.00001 0.00000 -0.00001 -0.00001 2.06281 A3 2.10317 0.00002 0.00000 0.00006 0.00006 2.10323 A4 2.07496 -0.00001 0.00000 -0.00023 -0.00023 2.07473 A5 2.07707 0.00001 0.00000 0.00012 0.00012 2.07719 A6 1.77772 -0.00002 0.00000 -0.00016 -0.00016 1.77756 A7 1.98652 0.00000 0.00000 0.00001 0.00001 1.98652 A8 1.68300 0.00001 0.00000 0.00011 0.00011 1.68310 A9 1.75495 0.00002 0.00000 0.00025 0.00025 1.75520 A10 2.07485 -0.00001 0.00000 -0.00010 -0.00011 2.07474 A11 2.07696 0.00001 0.00000 0.00026 0.00026 2.07722 A12 1.77779 0.00000 0.00000 -0.00030 -0.00030 1.77749 A13 1.98644 0.00000 0.00000 0.00013 0.00013 1.98657 A14 1.68326 0.00000 0.00000 -0.00024 -0.00024 1.68302 A15 1.75516 0.00000 0.00000 0.00002 0.00002 1.75519 A16 2.06282 -0.00001 0.00000 -0.00001 -0.00001 2.06281 A17 2.06278 0.00000 0.00000 0.00007 0.00007 2.06285 A18 2.10317 0.00002 0.00000 0.00006 0.00006 2.10323 A19 1.77779 0.00000 0.00000 -0.00030 -0.00030 1.77749 A20 1.68326 0.00000 0.00000 -0.00024 -0.00024 1.68302 A21 1.75516 0.00000 0.00000 0.00002 0.00002 1.75519 A22 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A23 2.07696 0.00001 0.00000 0.00026 0.00026 2.07722 A24 1.98644 0.00000 0.00000 0.00013 0.00013 1.98657 A25 1.77772 -0.00002 0.00000 -0.00016 -0.00016 1.77756 A26 1.68299 0.00001 0.00000 0.00011 0.00011 1.68310 A27 1.75495 0.00002 0.00000 0.00025 0.00025 1.75520 A28 2.07496 -0.00001 0.00000 -0.00023 -0.00023 2.07473 A29 2.07708 0.00001 0.00000 0.00012 0.00012 2.07719 A30 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 D1 2.87100 0.00000 0.00000 0.00000 0.00000 2.87099 D2 0.31513 0.00001 0.00000 0.00019 0.00019 0.31531 D3 -1.59234 0.00000 0.00000 -0.00006 -0.00006 -1.59240 D4 -0.62518 0.00001 0.00000 0.00038 0.00038 -0.62481 D5 3.10213 0.00002 0.00000 0.00057 0.00057 3.10270 D6 1.19466 0.00001 0.00000 0.00033 0.00033 1.19499 D7 -2.87058 -0.00001 0.00000 -0.00064 -0.00064 -2.87121 D8 -0.31528 0.00000 0.00000 -0.00006 -0.00006 -0.31535 D9 1.59245 0.00000 0.00000 -0.00013 -0.00013 1.59232 D10 0.62562 -0.00002 0.00000 -0.00104 -0.00104 0.62458 D11 -3.10228 -0.00002 0.00000 -0.00046 -0.00046 -3.10274 D12 -1.19455 -0.00002 0.00000 -0.00053 -0.00053 -1.19507 D13 -0.95953 0.00001 0.00000 0.00014 0.00014 -0.95938 D14 1.15857 0.00000 0.00000 -0.00010 -0.00010 1.15846 D15 -3.10447 0.00001 0.00000 -0.00002 -0.00002 -3.10449 D16 1.15857 0.00000 0.00000 -0.00010 -0.00010 1.15846 D17 -3.00653 -0.00001 0.00000 -0.00035 -0.00035 -3.00688 D18 -0.98638 0.00000 0.00000 -0.00026 -0.00026 -0.98664 D19 -3.10447 0.00001 0.00000 -0.00002 -0.00002 -3.10449 D20 -0.98638 0.00000 0.00000 -0.00026 -0.00026 -0.98664 D21 1.03377 0.00000 0.00000 -0.00018 -0.00018 1.03359 D22 0.95920 -0.00001 0.00000 0.00039 0.00039 0.95959 D23 -1.15887 0.00000 0.00000 0.00065 0.00065 -1.15822 D24 3.10413 0.00000 0.00000 0.00057 0.00057 3.10470 D25 -1.15887 0.00000 0.00000 0.00065 0.00065 -1.15822 D26 3.00624 0.00001 0.00000 0.00091 0.00091 3.00715 D27 0.98606 0.00000 0.00000 0.00083 0.00083 0.98689 D28 3.10413 0.00000 0.00000 0.00057 0.00057 3.10470 D29 0.98606 0.00000 0.00000 0.00083 0.00083 0.98689 D30 -1.03412 0.00000 0.00000 0.00075 0.00075 -1.03337 D31 1.59245 0.00000 0.00000 -0.00013 -0.00013 1.59232 D32 -2.87057 -0.00001 0.00000 -0.00064 -0.00064 -2.87121 D33 -0.31528 0.00000 0.00000 -0.00007 -0.00007 -0.31535 D34 -1.19455 -0.00002 0.00000 -0.00053 -0.00053 -1.19507 D35 0.62562 -0.00002 0.00000 -0.00104 -0.00104 0.62458 D36 -3.10227 -0.00002 0.00000 -0.00046 -0.00046 -3.10274 D37 -1.59234 0.00000 0.00000 -0.00006 -0.00006 -1.59240 D38 2.87100 0.00000 0.00000 0.00000 0.00000 2.87099 D39 0.31512 0.00001 0.00000 0.00019 0.00019 0.31531 D40 1.19466 0.00001 0.00000 0.00033 0.00033 1.19499 D41 -0.62518 0.00001 0.00000 0.00038 0.00038 -0.62481 D42 3.10213 0.00002 0.00000 0.00057 0.00057 3.10270 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-9.175238D-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 = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,8) 1.076 -DE/DX = 0.0 ! ! R6 R(3,12) 2.0206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0743 -DE/DX = 0.0 ! ! R8 R(4,6) 1.076 -DE/DX = 0.0 ! ! R9 R(4,11) 2.0205 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,16) 1.076 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(12,14) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1883 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1908 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5027 -DE/DX = 0.0 ! ! A4 A(1,3,7) 118.8864 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.0076 -DE/DX = 0.0 ! ! A6 A(1,3,12) 101.8557 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.819 -DE/DX = 0.0 ! ! A8 A(7,3,12) 96.4285 -DE/DX = 0.0 ! ! A9 A(8,3,12) 100.5514 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.8799 -DE/DX = 0.0 ! ! A11 A(1,4,6) 119.0013 -DE/DX = 0.0 ! ! A12 A(1,4,11) 101.86 -DE/DX = 0.0 ! ! A13 A(5,4,6) 113.8145 -DE/DX = 0.0 ! ! A14 A(5,4,11) 96.4435 -DE/DX = 0.0 ! ! A15 A(6,4,11) 100.5635 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1908 -DE/DX = 0.0 ! ! A17 A(10,9,12) 118.1883 -DE/DX = 0.0 ! ! A18 A(11,9,12) 120.5027 -DE/DX = 0.0 ! ! A19 A(4,11,9) 101.86 -DE/DX = 0.0 ! ! A20 A(4,11,15) 96.4435 -DE/DX = 0.0 ! ! A21 A(4,11,16) 100.5635 -DE/DX = 0.0 ! ! A22 A(9,11,15) 118.8799 -DE/DX = 0.0 ! ! A23 A(9,11,16) 119.0013 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.8145 -DE/DX = 0.0 ! ! A25 A(3,12,9) 101.8558 -DE/DX = 0.0 ! ! A26 A(3,12,13) 96.4285 -DE/DX = 0.0 ! ! A27 A(3,12,14) 100.5513 -DE/DX = 0.0 ! ! A28 A(9,12,13) 118.8864 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.0076 -DE/DX = 0.0 ! ! A30 A(13,12,14) 113.819 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 164.4961 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0554 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -91.2345 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -35.8205 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.7389 -DE/DX = 0.0 ! ! D6 D(4,1,3,12) 68.4489 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -164.4718 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -18.0643 -DE/DX = 0.0 ! ! D9 D(2,1,4,11) 91.2405 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 35.8452 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -177.7473 -DE/DX = 0.0 ! ! D12 D(3,1,4,11) -68.4424 -DE/DX = 0.0 ! ! D13 D(1,3,12,9) -54.9768 -DE/DX = 0.0 ! ! D14 D(1,3,12,13) 66.3809 -DE/DX = 0.0 ! ! D15 D(1,3,12,14) -177.8732 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 66.3809 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -172.2613 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) -56.5154 -DE/DX = 0.0 ! ! D19 D(8,3,12,9) -177.8732 -DE/DX = 0.0 ! ! D20 D(8,3,12,13) -56.5154 -DE/DX = 0.0 ! ! D21 D(8,3,12,14) 59.2305 -DE/DX = 0.0 ! ! D22 D(1,4,11,9) 54.9582 -DE/DX = 0.0 ! ! D23 D(1,4,11,15) -66.3985 -DE/DX = 0.0 ! ! D24 D(1,4,11,16) 177.8537 -DE/DX = 0.0 ! ! D25 D(5,4,11,9) -66.3985 -DE/DX = 0.0 ! ! D26 D(5,4,11,15) 172.2448 -DE/DX = 0.0 ! ! D27 D(5,4,11,16) 56.497 -DE/DX = 0.0 ! ! D28 D(6,4,11,9) 177.8537 -DE/DX = 0.0 ! ! D29 D(6,4,11,15) 56.497 -DE/DX = 0.0 ! ! D30 D(6,4,11,16) -59.2508 -DE/DX = 0.0 ! ! D31 D(10,9,11,4) 91.2406 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) -164.4717 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) -18.0642 -DE/DX = 0.0 ! ! D34 D(12,9,11,4) -68.4424 -DE/DX = 0.0 ! ! D35 D(12,9,11,15) 35.8453 -DE/DX = 0.0 ! ! D36 D(12,9,11,16) -177.7473 -DE/DX = 0.0 ! ! D37 D(10,9,12,3) -91.2346 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) 164.496 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) 18.0553 -DE/DX = 0.0 ! ! D40 D(11,9,12,3) 68.449 -DE/DX = 0.0 ! ! D41 D(11,9,12,13) -35.8204 -DE/DX = 0.0 ! ! D42 D(11,9,12,14) 177.7388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405298 -0.000718 -0.312689 2 1 0 1.772153 -0.001061 -1.324083 3 6 0 0.982501 -1.206515 0.232406 4 6 0 0.983929 1.205756 0.232201 5 1 0 0.856487 1.278050 1.296421 6 1 0 1.296639 2.125034 -0.231356 7 1 0 0.854553 -1.278445 1.296569 8 1 0 1.293930 -2.126309 -0.230967 9 6 0 -1.405291 0.000965 0.312707 10 1 0 -1.772148 0.001113 1.324102 11 6 0 -0.982493 1.206909 -0.232249 12 6 0 -0.983924 -1.205361 -0.232321 13 1 0 -0.856061 -1.277502 -1.296480 14 1 0 -1.296440 -2.124761 0.231103 15 1 0 -0.854966 1.278993 -1.296473 16 1 0 -1.294112 2.126583 0.231257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389183 2.121162 0.000000 4 C 1.389258 2.121256 2.412271 0.000000 5 H 2.127363 3.056405 2.705747 1.074259 0.000000 6 H 2.130081 2.437304 3.378310 1.075985 1.801449 7 H 2.127350 3.056390 1.074238 2.705712 2.556496 8 H 2.130075 2.437270 1.075976 3.378356 3.756851 9 C 2.879328 3.574247 2.676940 2.677009 2.777458 10 H 3.574248 4.424360 3.199727 3.199902 2.922508 11 C 2.677009 3.199901 3.146700 2.020527 2.392433 12 C 2.676939 3.199726 2.020594 3.146699 3.448404 13 H 2.777006 2.921913 2.392246 3.448043 4.023282 14 H 3.479462 4.042892 2.456981 4.036389 4.165227 15 H 2.777460 2.922508 3.448406 2.392434 3.106794 16 H 3.479670 4.043258 4.036398 2.457111 2.545517 6 7 8 9 10 6 H 0.000000 7 H 3.756816 0.000000 8 H 4.251345 1.801469 0.000000 9 C 3.479669 2.777007 3.479464 0.000000 10 H 4.043259 2.921915 4.042894 1.075873 0.000000 11 C 2.457111 3.448044 4.036391 1.389258 2.121256 12 C 4.036397 2.392246 2.456982 1.389183 2.121162 13 H 4.164836 3.106462 2.545241 2.127350 3.056390 14 H 4.999869 2.545239 2.631260 2.130075 2.437270 15 H 2.545518 4.023284 4.165230 2.127363 3.056405 16 H 2.631730 4.164837 4.999871 2.130081 2.437304 11 12 13 14 15 11 C 0.000000 12 C 2.412271 0.000000 13 H 2.705711 1.074238 0.000000 14 H 3.378356 1.075976 1.801469 0.000000 15 H 1.074259 2.705747 2.556495 3.756851 0.000000 16 H 1.075985 3.378310 3.756816 4.251345 1.801449 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 1.412656 -0.000040 -0.277554 2 1 0 1.804620 -0.000134 -1.279486 3 6 0 0.977120 -1.206104 0.256811 4 6 0 0.977106 1.206167 0.256673 5 1 0 0.823119 1.278354 1.317385 6 1 0 1.300727 2.125645 -0.198929 7 1 0 0.822716 -1.278141 1.317452 8 1 0 1.300559 -2.125699 -0.198663 9 6 0 -1.412656 -0.000058 0.277554 10 1 0 -1.804622 -0.000158 1.279485 11 6 0 -0.977122 1.206155 -0.256673 12 6 0 -0.977104 -1.206116 -0.256811 13 1 0 -0.822699 -1.278151 -1.317452 14 1 0 -1.300529 -2.125716 0.198663 15 1 0 -0.823137 1.278344 -1.317385 16 1 0 -1.300755 2.125629 0.198930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909569 4.0331963 2.4714717 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03228 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50794 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33708 -0.28109 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34111 0.37755 0.38026 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57359 0.88001 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93598 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09167 1.12132 1.14691 1.20029 Alpha virt. eigenvalues -- 1.26119 1.28955 1.29577 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40626 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45970 1.48838 1.61271 1.62733 1.67690 Alpha virt. eigenvalues -- 1.77726 1.95836 2.00045 2.28257 2.30789 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303664 0.407700 0.438497 0.438387 -0.049720 -0.044495 2 H 0.407700 0.468731 -0.042388 -0.042375 0.002274 -0.002381 3 C 0.438497 -0.042388 5.373154 -0.112868 0.000555 0.003388 4 C 0.438387 -0.042375 -0.112868 5.373025 0.397075 0.387637 5 H -0.049720 0.002274 0.000555 0.397075 0.474396 -0.024082 6 H -0.044495 -0.002381 0.003388 0.387637 -0.024082 0.471811 7 H -0.049715 0.002274 0.397086 0.000556 0.001853 -0.000042 8 H -0.044493 -0.002379 0.387642 0.003387 -0.000042 -0.000062 9 C -0.052612 0.000009 -0.055776 -0.055769 -0.006379 0.001083 10 H 0.000009 0.000004 0.000216 0.000218 0.000396 -0.000016 11 C -0.055769 0.000218 -0.018468 0.093456 -0.020992 -0.010559 12 C -0.055777 0.000216 0.093249 -0.018468 0.000460 0.000187 13 H -0.006387 0.000397 -0.020998 0.000461 -0.000005 -0.000011 14 H 0.001084 -0.000016 -0.010556 0.000187 -0.000011 0.000000 15 H -0.006379 0.000396 0.000460 -0.020992 0.000958 -0.000563 16 H 0.001083 -0.000016 0.000187 -0.010559 -0.000563 -0.000291 7 8 9 10 11 12 1 C -0.049715 -0.044493 -0.052612 0.000009 -0.055769 -0.055777 2 H 0.002274 -0.002379 0.000009 0.000004 0.000218 0.000216 3 C 0.397086 0.387642 -0.055776 0.000216 -0.018468 0.093249 4 C 0.000556 0.003387 -0.055769 0.000218 0.093456 -0.018468 5 H 0.001853 -0.000042 -0.006379 0.000396 -0.020992 0.000460 6 H -0.000042 -0.000062 0.001083 -0.000016 -0.010559 0.000187 7 H 0.474363 -0.024077 -0.006387 0.000397 0.000461 -0.020998 8 H -0.024077 0.471780 0.001084 -0.000016 0.000187 -0.010556 9 C -0.006387 0.001084 5.303664 0.407700 0.438387 0.438497 10 H 0.000397 -0.000016 0.407700 0.468731 -0.042374 -0.042388 11 C 0.000461 0.000187 0.438387 -0.042374 5.373024 -0.112868 12 C -0.020998 -0.010556 0.438497 -0.042388 -0.112868 5.373154 13 H 0.000959 -0.000563 -0.049715 0.002274 0.000556 0.397086 14 H -0.000563 -0.000292 -0.044493 -0.002379 0.003387 0.387642 15 H -0.000005 -0.000011 -0.049720 0.002274 0.397075 0.000555 16 H -0.000011 0.000000 -0.044495 -0.002381 0.387637 0.003388 13 14 15 16 1 C -0.006387 0.001084 -0.006379 0.001083 2 H 0.000397 -0.000016 0.000396 -0.000016 3 C -0.020998 -0.010556 0.000460 0.000187 4 C 0.000461 0.000187 -0.020992 -0.010559 5 H -0.000005 -0.000011 0.000958 -0.000563 6 H -0.000011 0.000000 -0.000563 -0.000291 7 H 0.000959 -0.000563 -0.000005 -0.000011 8 H -0.000563 -0.000292 -0.000011 0.000000 9 C -0.049715 -0.044493 -0.049720 -0.044495 10 H 0.002274 -0.002379 0.002274 -0.002381 11 C 0.000556 0.003387 0.397075 0.387637 12 C 0.397086 0.387642 0.000555 0.003388 13 H 0.474363 -0.024077 0.001853 -0.000042 14 H -0.024077 0.471780 -0.000042 -0.000062 15 H 0.001853 -0.000042 0.474396 -0.024082 16 H -0.000042 -0.000062 -0.024082 0.471811 Mulliken charges: 1 1 C -0.225078 2 H 0.207335 3 C -0.433380 4 C -0.433360 5 H 0.223825 6 H 0.218395 7 H 0.223848 8 H 0.218413 9 C -0.225078 10 H 0.207335 11 C -0.433360 12 C -0.433379 13 H 0.223848 14 H 0.218413 15 H 0.223825 16 H 0.218395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017742 3 C 0.008882 4 C 0.008860 9 C -0.017742 11 C 0.008860 12 C 0.008882 Electronic spatial extent (au): = 569.9112 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= -44.3747 YY= -35.6425 ZZ= -36.8760 XY= -0.0001 XZ= -2.0261 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3219 ZZ= 2.0884 XY= -0.0001 XZ= -2.0261 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0041 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0025 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6960 YYYY= -308.2234 ZZZZ= -86.4894 XXXY= -0.0004 XXXZ= -13.2443 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.6536 ZZZY= 0.0000 XXYY= -111.5009 XXZZ= -73.4676 YYZZ= -68.8163 XXYZ= 0.0000 YYXZ= -4.0260 ZZXY= 0.0000 N-N= 2.317570646048D+02 E-N=-1.001855107237D+03 KE= 2.312269756538D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|AM1410|26-Nov-2013| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||op t chair never||0,1|C,1.4052976611,-0.0007183047,-0.3126887894|H,1.7721 53369,-0.0010609278,-1.3240833835|C,0.9825013123,-1.2065145647,0.23240 61803|C,0.9839291247,1.2057563684,0.2322005246|H,0.8564865862,1.278049 7053,1.2964208094|H,1.296638652,2.1250345,-0.2313559708|H,0.8545531247 ,-1.2784451318,1.2965692705|H,1.2939296326,-2.1263094696,-0.2309665472 |C,-1.4052908842,0.000965143,0.3127073306|H,-1.7721478401,0.0011131007 ,1.3241015155|C,-0.9824926382,1.206909463,-0.2322489675|C,-0.983923677 ,-1.2053614655,-0.2323208243|H,-0.8560605888,-1.2775023024,-1.29647987 53|H,-1.2964403393,-2.1247611562,0.2311033179|H,-0.8549657891,1.278992 6153,-1.2964734592|H,-1.2941119058,2.126583207,0.2312569586||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=8.664e-009|RMSF=2.329e- 005|Dipole=0.,-0.0001662,0.|Quadrupole=-4.0940668,2.4697697,1.624297,0 .0038488,-1.3654615,0.0007843|PG=C01 [X(C6H10)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 12:13:06 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearphylab\MAM_chair_TS_4.chk" --------------- opt chair never --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4052976611,-0.0007183047,-0.3126887894 H,0,1.772153369,-0.0010609278,-1.3240833835 C,0,0.9825013123,-1.2065145647,0.2324061803 C,0,0.9839291247,1.2057563684,0.2322005246 H,0,0.8564865862,1.2780497053,1.2964208094 H,0,1.296638652,2.1250345,-0.2313559708 H,0,0.8545531247,-1.2784451318,1.2965692705 H,0,1.2939296326,-2.1263094696,-0.2309665472 C,0,-1.4052908842,0.000965143,0.3127073306 H,0,-1.7721478401,0.0011131007,1.3241015155 C,0,-0.9824926382,1.206909463,-0.2322489675 C,0,-0.983923677,-1.2053614655,-0.2323208243 H,0,-0.8560605888,-1.2775023024,-1.2964798753 H,0,-1.2964403393,-2.1247611562,0.2311033179 H,0,-0.8549657891,1.2789926153,-1.2964734592 H,0,-1.2941119058,2.126583207,0.2312569586 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(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,12) 2.0206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.076 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1883 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1908 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5027 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 118.8864 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 119.0076 calculate D2E/DX2 analytically ! ! A6 A(1,3,12) 101.8557 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 113.819 calculate D2E/DX2 analytically ! ! A8 A(7,3,12) 96.4285 calculate D2E/DX2 analytically ! ! A9 A(8,3,12) 100.5514 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 118.8799 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 119.0013 calculate D2E/DX2 analytically ! ! A12 A(1,4,11) 101.86 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 113.8145 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 96.4435 calculate D2E/DX2 analytically ! ! A15 A(6,4,11) 100.5635 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1908 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 118.1883 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 120.5027 calculate D2E/DX2 analytically ! ! A19 A(4,11,9) 101.86 calculate D2E/DX2 analytically ! ! A20 A(4,11,15) 96.4435 calculate D2E/DX2 analytically ! ! A21 A(4,11,16) 100.5635 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 118.8799 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 119.0013 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.8145 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 101.8558 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 96.4285 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 100.5513 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 118.8864 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 119.0076 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 113.819 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 164.4961 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 18.0554 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -91.2345 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) -35.8205 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 177.7389 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,12) 68.4489 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -164.4718 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -18.0643 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,11) 91.2405 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,5) 35.8452 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) -177.7473 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,11) -68.4424 calculate D2E/DX2 analytically ! ! D13 D(1,3,12,9) -54.9768 calculate D2E/DX2 analytically ! ! D14 D(1,3,12,13) 66.3809 calculate D2E/DX2 analytically ! ! D15 D(1,3,12,14) -177.8732 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 66.3809 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -172.2613 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) -56.5154 calculate D2E/DX2 analytically ! ! D19 D(8,3,12,9) -177.8732 calculate D2E/DX2 analytically ! ! D20 D(8,3,12,13) -56.5154 calculate D2E/DX2 analytically ! ! D21 D(8,3,12,14) 59.2305 calculate D2E/DX2 analytically ! ! D22 D(1,4,11,9) 54.9582 calculate D2E/DX2 analytically ! ! D23 D(1,4,11,15) -66.3985 calculate D2E/DX2 analytically ! ! D24 D(1,4,11,16) 177.8537 calculate D2E/DX2 analytically ! ! D25 D(5,4,11,9) -66.3985 calculate D2E/DX2 analytically ! ! D26 D(5,4,11,15) 172.2448 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,16) 56.497 calculate D2E/DX2 analytically ! ! D28 D(6,4,11,9) 177.8537 calculate D2E/DX2 analytically ! ! D29 D(6,4,11,15) 56.497 calculate D2E/DX2 analytically ! ! D30 D(6,4,11,16) -59.2508 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,4) 91.2406 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,15) -164.4717 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,16) -18.0642 calculate D2E/DX2 analytically ! ! D34 D(12,9,11,4) -68.4424 calculate D2E/DX2 analytically ! ! D35 D(12,9,11,15) 35.8453 calculate D2E/DX2 analytically ! ! D36 D(12,9,11,16) -177.7473 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,3) -91.2346 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) 164.496 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,14) 18.0553 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,3) 68.449 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,13) -35.8204 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,14) 177.7388 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 1.405298 -0.000718 -0.312689 2 1 0 1.772153 -0.001061 -1.324083 3 6 0 0.982501 -1.206515 0.232406 4 6 0 0.983929 1.205756 0.232201 5 1 0 0.856487 1.278050 1.296421 6 1 0 1.296639 2.125034 -0.231356 7 1 0 0.854553 -1.278445 1.296569 8 1 0 1.293930 -2.126309 -0.230967 9 6 0 -1.405291 0.000965 0.312707 10 1 0 -1.772148 0.001113 1.324102 11 6 0 -0.982493 1.206909 -0.232249 12 6 0 -0.983924 -1.205361 -0.232321 13 1 0 -0.856061 -1.277502 -1.296480 14 1 0 -1.296440 -2.124761 0.231103 15 1 0 -0.854966 1.278993 -1.296473 16 1 0 -1.294112 2.126583 0.231257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389183 2.121162 0.000000 4 C 1.389258 2.121256 2.412271 0.000000 5 H 2.127363 3.056405 2.705747 1.074259 0.000000 6 H 2.130081 2.437304 3.378310 1.075985 1.801449 7 H 2.127350 3.056390 1.074238 2.705712 2.556496 8 H 2.130075 2.437270 1.075976 3.378356 3.756851 9 C 2.879328 3.574247 2.676940 2.677009 2.777458 10 H 3.574248 4.424360 3.199727 3.199902 2.922508 11 C 2.677009 3.199901 3.146700 2.020527 2.392433 12 C 2.676939 3.199726 2.020594 3.146699 3.448404 13 H 2.777006 2.921913 2.392246 3.448043 4.023282 14 H 3.479462 4.042892 2.456981 4.036389 4.165227 15 H 2.777460 2.922508 3.448406 2.392434 3.106794 16 H 3.479670 4.043258 4.036398 2.457111 2.545517 6 7 8 9 10 6 H 0.000000 7 H 3.756816 0.000000 8 H 4.251345 1.801469 0.000000 9 C 3.479669 2.777007 3.479464 0.000000 10 H 4.043259 2.921915 4.042894 1.075873 0.000000 11 C 2.457111 3.448044 4.036391 1.389258 2.121256 12 C 4.036397 2.392246 2.456982 1.389183 2.121162 13 H 4.164836 3.106462 2.545241 2.127350 3.056390 14 H 4.999869 2.545239 2.631260 2.130075 2.437270 15 H 2.545518 4.023284 4.165230 2.127363 3.056405 16 H 2.631730 4.164837 4.999871 2.130081 2.437304 11 12 13 14 15 11 C 0.000000 12 C 2.412271 0.000000 13 H 2.705711 1.074238 0.000000 14 H 3.378356 1.075976 1.801469 0.000000 15 H 1.074259 2.705747 2.556495 3.756851 0.000000 16 H 1.075985 3.378310 3.756816 4.251345 1.801449 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 1.412656 -0.000040 -0.277554 2 1 0 1.804620 -0.000134 -1.279486 3 6 0 0.977120 -1.206104 0.256811 4 6 0 0.977106 1.206167 0.256673 5 1 0 0.823119 1.278354 1.317385 6 1 0 1.300727 2.125645 -0.198929 7 1 0 0.822716 -1.278141 1.317452 8 1 0 1.300559 -2.125699 -0.198663 9 6 0 -1.412656 -0.000058 0.277554 10 1 0 -1.804622 -0.000158 1.279485 11 6 0 -0.977122 1.206155 -0.256673 12 6 0 -0.977104 -1.206116 -0.256811 13 1 0 -0.822699 -1.278151 -1.317452 14 1 0 -1.300529 -2.125716 0.198663 15 1 0 -0.823137 1.278344 -1.317385 16 1 0 -1.300755 2.125629 0.198930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909569 4.0331963 2.4714717 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 231.7570646048 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: "H:\3rdyearphylab\MAM_chair_TS_4.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) = -231.619322400 A.U. after 1 cycles NFock= 1 Conv=0.76D-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= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-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= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.30D-10 5.64D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-11 2.62D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-12 5.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-14 8.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.79D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+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. 30 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= 3.33D-16 Solved reduced A of dimension 300 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03228 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50794 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33708 -0.28109 Alpha virt. eigenvalues -- 0.14416 0.20674 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34111 0.37755 0.38026 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57359 0.88001 0.88841 0.89372 Alpha virt. eigenvalues -- 0.93598 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09167 1.12132 1.14691 1.20029 Alpha virt. eigenvalues -- 1.26119 1.28955 1.29577 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40626 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45970 1.48838 1.61271 1.62733 1.67690 Alpha virt. eigenvalues -- 1.77726 1.95836 2.00045 2.28257 2.30789 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303664 0.407700 0.438497 0.438387 -0.049720 -0.044495 2 H 0.407700 0.468731 -0.042388 -0.042375 0.002274 -0.002381 3 C 0.438497 -0.042388 5.373154 -0.112868 0.000555 0.003388 4 C 0.438387 -0.042375 -0.112868 5.373025 0.397075 0.387637 5 H -0.049720 0.002274 0.000555 0.397075 0.474396 -0.024082 6 H -0.044495 -0.002381 0.003388 0.387637 -0.024082 0.471811 7 H -0.049715 0.002274 0.397086 0.000556 0.001853 -0.000042 8 H -0.044493 -0.002379 0.387642 0.003387 -0.000042 -0.000062 9 C -0.052612 0.000009 -0.055776 -0.055769 -0.006379 0.001083 10 H 0.000009 0.000004 0.000216 0.000218 0.000396 -0.000016 11 C -0.055769 0.000218 -0.018468 0.093456 -0.020992 -0.010559 12 C -0.055777 0.000216 0.093249 -0.018468 0.000460 0.000187 13 H -0.006387 0.000397 -0.020998 0.000461 -0.000005 -0.000011 14 H 0.001084 -0.000016 -0.010556 0.000187 -0.000011 0.000000 15 H -0.006379 0.000396 0.000460 -0.020992 0.000958 -0.000563 16 H 0.001083 -0.000016 0.000187 -0.010559 -0.000563 -0.000291 7 8 9 10 11 12 1 C -0.049715 -0.044493 -0.052612 0.000009 -0.055769 -0.055777 2 H 0.002274 -0.002379 0.000009 0.000004 0.000218 0.000216 3 C 0.397086 0.387642 -0.055776 0.000216 -0.018468 0.093249 4 C 0.000556 0.003387 -0.055769 0.000218 0.093456 -0.018468 5 H 0.001853 -0.000042 -0.006379 0.000396 -0.020992 0.000460 6 H -0.000042 -0.000062 0.001083 -0.000016 -0.010559 0.000187 7 H 0.474363 -0.024077 -0.006387 0.000397 0.000461 -0.020998 8 H -0.024077 0.471780 0.001084 -0.000016 0.000187 -0.010556 9 C -0.006387 0.001084 5.303664 0.407700 0.438387 0.438497 10 H 0.000397 -0.000016 0.407700 0.468731 -0.042374 -0.042388 11 C 0.000461 0.000187 0.438387 -0.042374 5.373024 -0.112868 12 C -0.020998 -0.010556 0.438497 -0.042388 -0.112868 5.373154 13 H 0.000959 -0.000563 -0.049715 0.002274 0.000556 0.397086 14 H -0.000563 -0.000292 -0.044493 -0.002379 0.003387 0.387642 15 H -0.000005 -0.000011 -0.049720 0.002274 0.397075 0.000555 16 H -0.000011 0.000000 -0.044495 -0.002381 0.387637 0.003388 13 14 15 16 1 C -0.006387 0.001084 -0.006379 0.001083 2 H 0.000397 -0.000016 0.000396 -0.000016 3 C -0.020998 -0.010556 0.000460 0.000187 4 C 0.000461 0.000187 -0.020992 -0.010559 5 H -0.000005 -0.000011 0.000958 -0.000563 6 H -0.000011 0.000000 -0.000563 -0.000291 7 H 0.000959 -0.000563 -0.000005 -0.000011 8 H -0.000563 -0.000292 -0.000011 0.000000 9 C -0.049715 -0.044493 -0.049720 -0.044495 10 H 0.002274 -0.002379 0.002274 -0.002381 11 C 0.000556 0.003387 0.397075 0.387637 12 C 0.397086 0.387642 0.000555 0.003388 13 H 0.474363 -0.024077 0.001853 -0.000042 14 H -0.024077 0.471780 -0.000042 -0.000062 15 H 0.001853 -0.000042 0.474396 -0.024082 16 H -0.000042 -0.000062 -0.024082 0.471811 Mulliken charges: 1 1 C -0.225078 2 H 0.207335 3 C -0.433380 4 C -0.433360 5 H 0.223825 6 H 0.218395 7 H 0.223848 8 H 0.218413 9 C -0.225078 10 H 0.207335 11 C -0.433360 12 C -0.433379 13 H 0.223848 14 H 0.218413 15 H 0.223825 16 H 0.218395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017742 3 C 0.008882 4 C 0.008860 9 C -0.017742 11 C 0.008860 12 C 0.008882 APT charges: 1 1 C -0.212373 2 H 0.027443 3 C 0.084169 4 C 0.084235 5 H -0.009723 6 H 0.017941 7 H -0.009689 8 H 0.017997 9 C -0.212373 10 H 0.027443 11 C 0.084235 12 C 0.084169 13 H -0.009689 14 H 0.017997 15 H -0.009723 16 H 0.017941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184930 3 C 0.092477 4 C 0.092452 9 C -0.184930 11 C 0.092453 12 C 0.092477 Electronic spatial extent (au): = 569.9112 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= -44.3747 YY= -35.6425 ZZ= -36.8760 XY= -0.0001 XZ= -2.0261 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3219 ZZ= 2.0884 XY= -0.0001 XZ= -2.0261 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0041 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0025 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6960 YYYY= -308.2234 ZZZZ= -86.4894 XXXY= -0.0004 XXXZ= -13.2443 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.6536 ZZZY= 0.0000 XXYY= -111.5009 XXZZ= -73.4676 YYZZ= -68.8163 XXYZ= 0.0000 YYXZ= -4.0260 ZZXY= 0.0000 N-N= 2.317570646048D+02 E-N=-1.001855107214D+03 KE= 2.312269756421D+02 Exact polarizability: 64.164 0.000 70.940 -5.801 0.000 49.763 Approx polarizability: 63.870 0.000 69.190 -7.396 0.000 45.874 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 --- -817.8092 -5.7222 -3.1934 0.0006 0.0007 0.0010 Low frequencies --- 4.1696 209.4186 395.9187 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0418840 2.5555173 0.4525109 Diagonal vibrational hyperpolarizability: -0.0000613 0.0302664 0.0000239 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 -- -817.8092 209.4185 395.9187 Red. masses -- 9.8833 2.2190 6.7663 Frc consts -- 3.8946 0.0573 0.6249 IR Inten -- 5.8503 1.5738 0.0000 Raman Activ -- 0.0001 0.0000 16.9113 Depolar (P) -- 0.2213 0.7481 0.3833 Depolar (U) -- 0.3624 0.8559 0.5542 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 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 5 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 6 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 7 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 8 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 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 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1924 422.0107 497.0034 Red. masses -- 4.3761 1.9984 1.8038 Frc consts -- 0.4531 0.2097 0.2625 IR Inten -- 0.0001 6.3684 0.0000 Raman Activ -- 17.2246 0.0003 3.8809 Depolar (P) -- 0.7500 0.7500 0.5424 Depolar (U) -- 0.8571 0.8571 0.7033 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 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 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 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0300 574.7013 876.2307 Red. masses -- 1.5776 2.6381 1.6028 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2912 0.0000 171.5877 Raman Activ -- 0.0000 36.2043 0.0000 Depolar (P) -- 0.7500 0.7495 0.7442 Depolar (U) -- 0.8571 0.8568 0.8533 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 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 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 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6795 905.3191 909.6195 Red. masses -- 1.3910 1.1815 1.1447 Frc consts -- 0.6299 0.5705 0.5581 IR Inten -- 0.0000 30.1559 0.0000 Raman Activ -- 9.7655 0.0000 0.7386 Depolar (P) -- 0.7223 0.2243 0.7500 Depolar (U) -- 0.8387 0.3664 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 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 7 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 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 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 13 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 14 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 15 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1043 1087.3093 1097.2216 Red. masses -- 1.2973 1.9464 1.2732 Frc consts -- 0.7938 1.3558 0.9031 IR Inten -- 3.4972 0.0000 38.4916 Raman Activ -- 0.0000 36.3635 0.0000 Depolar (P) -- 0.2633 0.1281 0.7500 Depolar (U) -- 0.4169 0.2272 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 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 7 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.24 -0.08 0.05 8 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 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 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 13 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 14 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 15 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 16 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4618 1135.4281 1137.2720 Red. masses -- 1.0524 1.7025 1.0261 Frc consts -- 0.7605 1.2932 0.7819 IR Inten -- 0.0004 4.2823 2.7693 Raman Activ -- 3.5569 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.0475 Depolar (U) -- 0.8571 0.8571 0.0906 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 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 5 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 6 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 7 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 8 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 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 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 13 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 14 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 15 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 0.26 0.16 -0.10 0.31 0.27 -0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9801 1221.9357 1247.3595 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9582 12.6006 7.7174 Depolar (P) -- 0.6645 0.0861 0.7500 Depolar (U) -- 0.7984 0.1585 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 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 5 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 7 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 1 0.40 0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 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 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 13 1 -0.16 0.01 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 14 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 15 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 16 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1478 1367.9634 1391.5566 Red. masses -- 1.3423 1.4593 1.8720 Frc consts -- 1.2698 1.6089 2.1358 IR Inten -- 6.2031 2.9334 0.0000 Raman Activ -- 0.0000 0.0000 23.8781 Depolar (P) -- 0.7500 0.5213 0.2107 Depolar (U) -- 0.8571 0.6854 0.3481 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 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 6 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 7 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 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 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 13 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 15 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9929 1414.4322 1575.3298 Red. masses -- 1.3652 1.9616 1.4004 Frc consts -- 1.6037 2.3123 2.0477 IR Inten -- 0.0003 1.1728 4.9122 Raman Activ -- 26.0966 0.0062 0.0000 Depolar (P) -- 0.7500 0.7500 0.0937 Depolar (U) -- 0.8571 0.8571 0.1713 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 -0.01 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 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 5 1 -0.08 0.20 0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 6 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 7 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 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 0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 12 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 13 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 15 1 -0.08 -0.20 0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 16 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1606.0251 1677.7779 1679.4932 Red. masses -- 1.2437 1.4327 1.2233 Frc consts -- 1.8901 2.3762 2.0330 IR Inten -- 0.0000 0.1987 11.5013 Raman Activ -- 18.3103 0.0003 0.0000 Depolar (P) -- 0.7500 0.7217 0.7500 Depolar (U) -- 0.8571 0.8383 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 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 5 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 6 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 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 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 13 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 14 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7457 1732.1402 3299.1929 Red. masses -- 1.2187 2.5191 1.0605 Frc consts -- 2.0284 4.4531 6.8009 IR Inten -- 0.0000 0.0000 18.7969 Raman Activ -- 18.7670 3.3357 0.5762 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 0.11 0.00 -0.26 3 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 -0.03 0.01 4 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.01 0.03 0.01 5 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.29 6 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.12 -0.35 0.18 7 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.22 8 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.10 0.28 0.15 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 0.11 0.00 -0.26 11 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 12 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 0.03 0.01 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.22 14 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.10 -0.28 0.15 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.05 0.01 -0.29 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.12 0.35 0.18 34 35 36 A A A Frequencies -- 3299.7216 3303.9583 3306.0784 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7928 6.8404 6.8075 IR Inten -- 0.2213 0.0270 42.1181 Raman Activ -- 47.9653 147.2893 0.0800 Depolar (P) -- 0.7500 0.2743 0.4085 Depolar (U) -- 0.8571 0.4305 0.5800 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 -0.01 0.00 0.03 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 5 1 0.05 -0.01 -0.29 -0.04 0.01 0.24 -0.05 0.02 0.33 6 1 -0.10 -0.28 0.15 0.10 0.30 -0.16 0.11 0.30 -0.16 7 1 -0.06 -0.01 0.35 -0.04 -0.01 0.22 0.06 0.02 -0.34 8 1 0.12 -0.35 -0.19 0.10 -0.28 -0.15 -0.11 0.32 0.17 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 13 1 -0.06 0.01 0.35 0.04 -0.01 -0.22 -0.06 0.02 0.34 14 1 0.12 0.35 -0.19 -0.10 -0.28 0.15 0.11 0.32 -0.17 15 1 0.05 0.01 -0.29 0.04 0.01 -0.24 0.05 0.02 -0.33 16 1 -0.10 0.28 0.15 -0.10 0.30 0.16 -0.11 0.30 0.16 37 38 39 A A A Frequencies -- 3316.6948 3319.3102 3372.4847 Red. masses -- 1.0877 1.0834 1.1146 Frc consts -- 7.0494 7.0331 7.4693 IR Inten -- 26.6389 0.0006 6.2950 Raman Activ -- 0.0003 321.6040 0.0285 Depolar (P) -- 0.7500 0.1399 0.6053 Depolar (U) -- 0.8571 0.2454 0.7541 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 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 5 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 6 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 7 1 0.04 0.01 -0.22 0.04 0.02 -0.26 -0.06 -0.03 0.35 8 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 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 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 13 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 0.06 -0.03 -0.35 14 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.30 0.14 40 41 42 A A A Frequencies -- 3378.1056 3378.4726 3382.9824 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0012 0.0150 43.2345 Raman Activ -- 124.9632 93.3524 0.0304 Depolar (P) -- 0.6430 0.7500 0.7500 Depolar (U) -- 0.7827 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 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 5 1 -0.06 0.03 0.34 -0.06 0.03 0.38 0.06 -0.03 -0.36 6 1 -0.09 -0.28 0.14 -0.10 -0.28 0.14 0.09 0.26 -0.13 7 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 0.06 0.03 -0.37 8 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 0.09 -0.27 -0.13 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 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 13 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.37 14 1 0.10 0.29 -0.14 0.09 0.27 -0.13 0.09 0.27 -0.13 15 1 0.06 0.03 -0.34 -0.06 -0.03 0.38 0.06 0.03 -0.36 16 1 0.09 -0.28 -0.14 -0.10 0.28 0.14 0.09 -0.26 -0.13 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.10785 447.47170 730.22937 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) 0.22033 0.19356 0.11861 Rotational constants (GHZ): 4.59096 4.03320 2.47147 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.9 (Joules/Mol) 95.77245 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.31 569.64 603.12 607.18 715.08 (Kelvin) 759.72 826.87 1260.70 1261.34 1302.55 1308.74 1466.26 1564.39 1578.66 1593.39 1633.63 1636.28 1676.14 1758.09 1794.67 1823.14 1968.19 2002.14 2031.54 2035.05 2266.55 2310.71 2413.95 2416.41 2418.22 2492.16 4746.80 4747.56 4753.65 4756.70 4771.98 4775.74 4852.25 4860.33 4860.86 4867.35 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 14.887 7.781 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 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 0.813611D-57 -57.089583 -131.453623 Total V=0 0.129427D+14 13.112025 30.191554 Vib (Bot) 0.216972D-69 -69.663595 -160.406356 Vib (Bot) 1 0.948639D+00 -0.022899 -0.052727 Vib (Bot) 2 0.451525D+00 -0.345318 -0.795124 Vib (Bot) 3 0.419134D+00 -0.377647 -0.869565 Vib (Bot) 4 0.415438D+00 -0.381494 -0.878422 Vib (Bot) 5 0.331567D+00 -0.479429 -1.103927 Vib (Bot) 6 0.303434D+00 -0.517936 -1.192591 Vib (Bot) 7 0.266556D+00 -0.574212 -1.322171 Vib (V=0) 0.345154D+01 0.538013 1.238821 Vib (V=0) 1 0.157234D+01 0.196547 0.452566 Vib (V=0) 2 0.117370D+01 0.069558 0.160163 Vib (V=0) 3 0.115244D+01 0.061617 0.141878 Vib (V=0) 4 0.115007D+01 0.060724 0.139821 Vib (V=0) 5 0.109995D+01 0.041372 0.095262 Vib (V=0) 6 0.108487D+01 0.035377 0.081460 Vib (V=0) 7 0.106661D+01 0.028007 0.064490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128296D+06 5.108215 11.762099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029616 -0.000004259 -0.000045979 2 1 -0.000013282 0.000003911 0.000011508 3 6 0.000004572 -0.000053598 0.000022296 4 6 -0.000035790 0.000056331 0.000015533 5 1 -0.000014835 -0.000014417 -0.000012938 6 1 0.000010407 0.000009682 0.000005070 7 1 0.000001849 0.000013488 -0.000000452 8 1 0.000021188 -0.000010968 0.000005666 9 6 0.000029593 -0.000004283 0.000045922 10 1 0.000013382 0.000003933 -0.000011482 11 6 0.000035757 0.000056069 -0.000015503 12 6 -0.000004511 -0.000053666 -0.000022247 13 1 -0.000001852 0.000013433 0.000000437 14 1 -0.000021378 -0.000010962 -0.000005729 15 1 0.000014927 -0.000014409 0.000012983 16 1 -0.000010412 0.000009714 -0.000005085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056331 RMS 0.000023291 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060053 RMS 0.000015135 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 --- -0.07442 0.00546 0.01088 0.01453 0.01664 Eigenvalues --- 0.02072 0.02899 0.03079 0.04510 0.04662 Eigenvalues --- 0.04987 0.05230 0.06164 0.06299 0.06411 Eigenvalues --- 0.06667 0.06715 0.06839 0.07152 0.08321 Eigenvalues --- 0.08363 0.08703 0.10408 0.12713 0.13932 Eigenvalues --- 0.16255 0.17254 0.18085 0.36663 0.38829 Eigenvalues --- 0.38923 0.39060 0.39134 0.39257 0.39262 Eigenvalues --- 0.39639 0.39716 0.39821 0.39825 0.47174 Eigenvalues --- 0.51487 0.54416 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R3 R12 1 -0.55172 0.55162 0.14746 0.14746 -0.14740 R2 D42 D5 D11 D36 1 -0.14740 -0.11265 -0.11265 -0.11263 -0.11263 Angle between quadratic step and forces= 64.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024270 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R2 2.62518 0.00004 0.00000 0.00016 0.00016 2.62534 R3 2.62532 0.00004 0.00000 0.00002 0.00002 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R6 3.81837 0.00001 0.00000 -0.00031 -0.00031 3.81806 R7 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 3.81824 -0.00006 0.00000 -0.00018 -0.00018 3.81806 R10 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R11 2.62532 0.00004 0.00000 0.00002 0.00002 2.62534 R12 2.62518 0.00004 0.00000 0.00016 0.00016 2.62534 R13 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R14 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 A1 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A2 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A3 2.10317 0.00002 0.00000 -0.00003 -0.00003 2.10314 A4 2.07496 -0.00001 0.00000 -0.00022 -0.00022 2.07474 A5 2.07707 0.00001 0.00000 0.00000 0.00000 2.07707 A6 1.77772 -0.00002 0.00000 -0.00009 -0.00009 1.77762 A7 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 A8 1.68300 0.00001 0.00000 0.00017 0.00017 1.68316 A9 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A10 2.07485 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A11 2.07696 0.00001 0.00000 0.00011 0.00011 2.07708 A12 1.77779 0.00000 0.00000 -0.00017 -0.00017 1.77762 A13 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A14 1.68326 0.00000 0.00000 -0.00010 -0.00010 1.68316 A15 1.75516 0.00000 0.00000 0.00012 0.00012 1.75528 A16 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A17 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A18 2.10317 0.00002 0.00000 -0.00003 -0.00003 2.10314 A19 1.77779 0.00000 0.00000 -0.00017 -0.00017 1.77762 A20 1.68326 0.00000 0.00000 -0.00010 -0.00010 1.68316 A21 1.75516 0.00000 0.00000 0.00012 0.00012 1.75528 A22 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A23 2.07696 0.00001 0.00000 0.00011 0.00011 2.07708 A24 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A25 1.77772 -0.00002 0.00000 -0.00010 -0.00010 1.77762 A26 1.68299 0.00001 0.00000 0.00017 0.00017 1.68316 A27 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A28 2.07496 -0.00001 0.00000 -0.00022 -0.00022 2.07474 A29 2.07708 0.00001 0.00000 0.00000 0.00000 2.07707 A30 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 D1 2.87100 0.00000 0.00000 0.00004 0.00004 2.87103 D2 0.31513 0.00001 0.00000 0.00044 0.00044 0.31556 D3 -1.59234 0.00000 0.00000 0.00010 0.00010 -1.59224 D4 -0.62518 0.00001 0.00000 0.00015 0.00015 -0.62503 D5 3.10213 0.00002 0.00000 0.00056 0.00056 3.10268 D6 1.19466 0.00001 0.00000 0.00022 0.00022 1.19487 D7 -2.87058 -0.00001 0.00000 -0.00046 -0.00046 -2.87103 D8 -0.31528 0.00000 0.00000 -0.00028 -0.00028 -0.31556 D9 1.59245 0.00000 0.00000 -0.00020 -0.00020 1.59224 D10 0.62562 -0.00002 0.00000 -0.00059 -0.00059 0.62503 D11 -3.10228 -0.00002 0.00000 -0.00041 -0.00041 -3.10268 D12 -1.19455 -0.00002 0.00000 -0.00033 -0.00033 -1.19487 D13 -0.95953 0.00001 0.00000 0.00003 0.00003 -0.95950 D14 1.15857 0.00000 0.00000 -0.00017 -0.00017 1.15839 D15 -3.10447 0.00001 0.00000 -0.00006 -0.00006 -3.10453 D16 1.15857 0.00000 0.00000 -0.00017 -0.00017 1.15839 D17 -3.00653 -0.00001 0.00000 -0.00037 -0.00037 -3.00690 D18 -0.98638 0.00000 0.00000 -0.00026 -0.00026 -0.98664 D19 -3.10447 0.00001 0.00000 -0.00006 -0.00006 -3.10453 D20 -0.98638 0.00000 0.00000 -0.00026 -0.00026 -0.98664 D21 1.03377 0.00000 0.00000 -0.00015 -0.00015 1.03362 D22 0.95920 -0.00001 0.00000 0.00030 0.00030 0.95950 D23 -1.15887 0.00000 0.00000 0.00048 0.00048 -1.15839 D24 3.10413 0.00000 0.00000 0.00040 0.00040 3.10453 D25 -1.15887 0.00000 0.00000 0.00048 0.00048 -1.15839 D26 3.00624 0.00001 0.00000 0.00066 0.00066 3.00690 D27 0.98606 0.00000 0.00000 0.00058 0.00058 0.98664 D28 3.10413 0.00000 0.00000 0.00040 0.00040 3.10453 D29 0.98606 0.00000 0.00000 0.00058 0.00058 0.98664 D30 -1.03412 0.00000 0.00000 0.00051 0.00051 -1.03362 D31 1.59245 0.00000 0.00000 -0.00020 -0.00020 1.59224 D32 -2.87057 -0.00001 0.00000 -0.00046 -0.00046 -2.87103 D33 -0.31528 0.00000 0.00000 -0.00028 -0.00028 -0.31556 D34 -1.19455 -0.00002 0.00000 -0.00033 -0.00033 -1.19487 D35 0.62562 -0.00002 0.00000 -0.00059 -0.00059 0.62503 D36 -3.10227 -0.00002 0.00000 -0.00041 -0.00041 -3.10268 D37 -1.59234 0.00000 0.00000 0.00010 0.00010 -1.59224 D38 2.87100 0.00000 0.00000 0.00004 0.00004 2.87103 D39 0.31512 0.00001 0.00000 0.00044 0.00044 0.31556 D40 1.19466 0.00001 0.00000 0.00021 0.00021 1.19487 D41 -0.62518 0.00001 0.00000 0.00015 0.00015 -0.62503 D42 3.10213 0.00002 0.00000 0.00056 0.00056 3.10268 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-7.712658D-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 = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,8) 1.076 -DE/DX = 0.0 ! ! R6 R(3,12) 2.0206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0743 -DE/DX = 0.0 ! ! R8 R(4,6) 1.076 -DE/DX = 0.0 ! ! R9 R(4,11) 2.0205 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,16) 1.076 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R16 R(12,14) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1883 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1908 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5027 -DE/DX = 0.0 ! ! A4 A(1,3,7) 118.8864 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.0076 -DE/DX = 0.0 ! ! A6 A(1,3,12) 101.8557 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.819 -DE/DX = 0.0 ! ! A8 A(7,3,12) 96.4285 -DE/DX = 0.0 ! ! A9 A(8,3,12) 100.5514 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.8799 -DE/DX = 0.0 ! ! A11 A(1,4,6) 119.0013 -DE/DX = 0.0 ! ! A12 A(1,4,11) 101.86 -DE/DX = 0.0 ! ! A13 A(5,4,6) 113.8145 -DE/DX = 0.0 ! ! A14 A(5,4,11) 96.4435 -DE/DX = 0.0 ! ! A15 A(6,4,11) 100.5635 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1908 -DE/DX = 0.0 ! ! A17 A(10,9,12) 118.1883 -DE/DX = 0.0 ! ! A18 A(11,9,12) 120.5027 -DE/DX = 0.0 ! ! A19 A(4,11,9) 101.86 -DE/DX = 0.0 ! ! A20 A(4,11,15) 96.4435 -DE/DX = 0.0 ! ! A21 A(4,11,16) 100.5635 -DE/DX = 0.0 ! ! A22 A(9,11,15) 118.8799 -DE/DX = 0.0 ! ! A23 A(9,11,16) 119.0013 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.8145 -DE/DX = 0.0 ! ! A25 A(3,12,9) 101.8558 -DE/DX = 0.0 ! ! A26 A(3,12,13) 96.4285 -DE/DX = 0.0 ! ! A27 A(3,12,14) 100.5513 -DE/DX = 0.0 ! ! A28 A(9,12,13) 118.8864 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.0076 -DE/DX = 0.0 ! ! A30 A(13,12,14) 113.819 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 164.4961 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0554 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -91.2345 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -35.8205 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.7389 -DE/DX = 0.0 ! ! D6 D(4,1,3,12) 68.4489 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -164.4718 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -18.0643 -DE/DX = 0.0 ! ! D9 D(2,1,4,11) 91.2405 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 35.8452 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -177.7473 -DE/DX = 0.0 ! ! D12 D(3,1,4,11) -68.4424 -DE/DX = 0.0 ! ! D13 D(1,3,12,9) -54.9768 -DE/DX = 0.0 ! ! D14 D(1,3,12,13) 66.3809 -DE/DX = 0.0 ! ! D15 D(1,3,12,14) -177.8732 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 66.3809 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -172.2613 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) -56.5154 -DE/DX = 0.0 ! ! D19 D(8,3,12,9) -177.8732 -DE/DX = 0.0 ! ! D20 D(8,3,12,13) -56.5154 -DE/DX = 0.0 ! ! D21 D(8,3,12,14) 59.2305 -DE/DX = 0.0 ! ! D22 D(1,4,11,9) 54.9582 -DE/DX = 0.0 ! ! D23 D(1,4,11,15) -66.3985 -DE/DX = 0.0 ! ! D24 D(1,4,11,16) 177.8537 -DE/DX = 0.0 ! ! D25 D(5,4,11,9) -66.3985 -DE/DX = 0.0 ! ! D26 D(5,4,11,15) 172.2448 -DE/DX = 0.0 ! ! D27 D(5,4,11,16) 56.497 -DE/DX = 0.0 ! ! D28 D(6,4,11,9) 177.8537 -DE/DX = 0.0 ! ! D29 D(6,4,11,15) 56.497 -DE/DX = 0.0 ! ! D30 D(6,4,11,16) -59.2508 -DE/DX = 0.0 ! ! D31 D(10,9,11,4) 91.2406 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) -164.4717 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) -18.0642 -DE/DX = 0.0 ! ! D34 D(12,9,11,4) -68.4424 -DE/DX = 0.0 ! ! D35 D(12,9,11,15) 35.8453 -DE/DX = 0.0 ! ! D36 D(12,9,11,16) -177.7473 -DE/DX = 0.0 ! ! D37 D(10,9,12,3) -91.2346 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) 164.496 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) 18.0553 -DE/DX = 0.0 ! ! D40 D(11,9,12,3) 68.449 -DE/DX = 0.0 ! ! D41 D(11,9,12,13) -35.8204 -DE/DX = 0.0 ! ! D42 D(11,9,12,14) 177.7388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|AM1410|26-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||op t chair never||0,1|C,1.4052976611,-0.0007183047,-0.3126887894|H,1.7721 53369,-0.0010609278,-1.3240833835|C,0.9825013123,-1.2065145647,0.23240 61803|C,0.9839291247,1.2057563684,0.2322005246|H,0.8564865862,1.278049 7053,1.2964208094|H,1.296638652,2.1250345,-0.2313559708|H,0.8545531247 ,-1.2784451318,1.2965692705|H,1.2939296326,-2.1263094696,-0.2309665472 |C,-1.4052908842,0.000965143,0.3127073306|H,-1.7721478401,0.0011131007 ,1.3241015155|C,-0.9824926382,1.206909463,-0.2322489675|C,-0.983923677 ,-1.2053614655,-0.2323208243|H,-0.8560605888,-1.2775023024,-1.29647987 53|H,-1.2964403393,-2.1247611562,0.2311033179|H,-0.8549657891,1.278992 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 12:13:14 2013.