Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3784. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT2 1.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; ---------------------- Chair Optimisation 2.1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44051 -0.00041 -0.30479 H -1.80404 -0.00028 -1.31751 C -1.06975 -1.20846 0.25329 H -1.35724 -2.12957 -0.21885 H -0.89493 -1.27578 1.30972 C -1.07079 1.20743 0.25399 H -0.89499 1.27412 1.31029 H -1.35885 2.12874 -0.21741 C 1.44025 0.00084 0.30484 H 1.8033 0.00126 1.31774 C 1.07111 -1.20763 -0.25335 H 1.35914 -2.12839 0.21915 H 0.89638 -1.2754 -1.30972 C 1.06974 1.20833 -0.25406 H 0.89424 1.27483 -1.31043 H 1.35673 2.1299 0.21748 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,6) 1.3812 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3814 estimate D2E/DX2 ! ! R12 R(9,14) 1.3812 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.101 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1052 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9676 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0299 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7615 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.6608 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9966 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.1796 estimate D2E/DX2 ! ! A9 A(5,3,11) 93.9117 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7695 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0441 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.6351 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.0022 estimate D2E/DX2 ! ! A14 A(7,6,14) 93.8938 estimate D2E/DX2 ! ! A15 A(8,6,14) 99.161 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.092 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1052 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.979 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.6314 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.1661 estimate D2E/DX2 ! ! A21 A(3,11,13) 93.9126 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0293 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7781 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9999 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.6245 estimate D2E/DX2 ! ! A26 A(6,14,15) 93.913 estimate D2E/DX2 ! ! A27 A(6,14,16) 99.1439 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7675 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0461 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0063 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.404 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6282 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 92.1736 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.7178 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.0581 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -72.1401 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 167.6934 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 14.4003 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -92.1431 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -27.9935 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 178.7134 estimate D2E/DX2 ! ! D12 D(3,1,6,14) 72.17 estimate D2E/DX2 ! ! D13 D(1,3,11,9) 54.9516 estimate D2E/DX2 ! ! D14 D(1,3,11,12) 177.7406 estimate D2E/DX2 ! ! D15 D(1,3,11,13) -66.1479 estimate D2E/DX2 ! ! D16 D(4,3,11,9) 177.7541 estimate D2E/DX2 ! ! D17 D(4,3,11,12) -59.4569 estimate D2E/DX2 ! ! D18 D(4,3,11,13) 56.6546 estimate D2E/DX2 ! ! D19 D(5,3,11,9) -66.1359 estimate D2E/DX2 ! ! D20 D(5,3,11,12) 56.6531 estimate D2E/DX2 ! ! D21 D(5,3,11,13) 172.7646 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -55.0404 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 66.0471 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -177.8382 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 66.0464 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -172.8661 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.7514 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -177.8445 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.7571 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 59.3576 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 92.159 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -14.383 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -167.6551 estimate D2E/DX2 ! ! D34 D(14,9,11,3) -72.1651 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -178.7072 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 28.0208 estimate D2E/DX2 ! ! D37 D(10,9,14,6) -92.1173 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 167.7034 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 14.3992 estimate D2E/DX2 ! ! D40 D(11,9,14,6) 72.2049 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -27.9744 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 178.7214 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 -1.440513 -0.000411 -0.304792 2 1 0 -1.804044 -0.000276 -1.317508 3 6 0 -1.069752 -1.208459 0.253291 4 1 0 -1.357240 -2.129572 -0.218855 5 1 0 -0.894933 -1.275778 1.309723 6 6 0 -1.070791 1.207427 0.253994 7 1 0 -0.894988 1.274119 1.310290 8 1 0 -1.358851 2.128740 -0.217406 9 6 0 1.440248 0.000837 0.304843 10 1 0 1.803296 0.001260 1.317742 11 6 0 1.071113 -1.207634 -0.253350 12 1 0 1.359138 -2.128385 0.219154 13 1 0 0.896375 -1.275396 -1.309725 14 6 0 1.069741 1.208333 -0.254065 15 1 0 0.894236 1.274832 -1.310427 16 1 0 1.356727 2.129895 0.217481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381413 2.113363 0.000000 4 H 2.132522 2.437330 1.074254 0.000000 5 H 2.128586 3.058714 1.072913 1.810868 0.000000 6 C 1.381234 2.113249 2.415886 3.382484 2.704033 7 H 2.128500 3.058723 2.703882 3.759930 2.549897 8 H 2.132508 2.437443 3.382607 4.258313 3.760065 9 C 2.944561 3.627321 2.786603 3.555115 2.844751 10 H 3.626971 4.467376 3.294067 4.109813 2.985186 11 C 2.787167 3.294947 2.199997 2.597703 2.512604 12 H 3.555396 4.110463 2.597487 2.751466 2.645207 13 H 2.845439 2.986345 2.512599 2.645448 3.173373 14 C 2.786577 3.293978 3.267373 4.127116 3.532165 15 H 2.844046 2.984404 3.531175 4.225002 4.070863 16 H 3.554648 4.109050 4.127189 5.069425 4.226296 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.074251 1.810912 0.000000 9 C 2.786353 2.843501 3.554669 0.000000 10 H 3.293445 2.983448 4.108774 1.075996 0.000000 11 C 3.267670 3.531234 4.127639 1.381391 2.113254 12 H 4.127156 4.224772 5.069632 2.132489 2.437121 13 H 3.532615 4.071054 4.226978 2.128708 3.058747 14 C 2.200001 2.512308 2.597413 1.381195 2.113221 15 H 2.512625 3.173244 2.645799 2.128448 3.058700 16 H 2.597138 2.645148 2.750180 2.132486 2.437435 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.072872 1.810859 0.000000 14 C 2.415967 3.382510 2.704327 0.000000 15 H 2.703948 3.760006 2.550229 1.072905 0.000000 16 H 3.382655 4.258281 3.760358 1.074241 1.810948 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 1.440513 0.000411 -0.304792 2 1 0 1.804044 0.000276 -1.317508 3 6 0 1.069752 1.208459 0.253291 4 1 0 1.357240 2.129572 -0.218855 5 1 0 0.894933 1.275778 1.309723 6 6 0 1.070791 -1.207427 0.253994 7 1 0 0.894988 -1.274119 1.310290 8 1 0 1.358851 -2.128740 -0.217406 9 6 0 -1.440248 -0.000837 0.304843 10 1 0 -1.803296 -0.001260 1.317742 11 6 0 -1.071113 1.207634 -0.253350 12 1 0 -1.359138 2.128385 0.219154 13 1 0 -0.896375 1.275396 -1.309725 14 6 0 -1.069741 -1.208333 -0.254065 15 1 0 -0.894236 -1.274832 -1.310427 16 1 0 -1.356727 -2.129895 0.217481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618657 3.6639100 2.3301258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7229166119 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 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) = -231.615185287 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -- -11.17052 -11.16987 -11.16961 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52962 -0.51245 -0.50423 -0.49621 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28179 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32984 0.37699 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41749 0.53953 0.53997 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87532 0.88086 0.88578 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08349 1.11642 1.13241 1.18319 Alpha virt. eigenvalues -- 1.24299 1.30016 1.30330 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41094 1.43298 Alpha virt. eigenvalues -- 1.46204 1.51051 1.60784 1.64797 1.65637 Alpha virt. eigenvalues -- 1.75799 1.86356 1.97258 2.23378 2.26208 Alpha virt. eigenvalues -- 2.66240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272740 0.405890 0.441233 -0.046108 -0.051670 0.441372 2 H 0.405890 0.464212 -0.040888 -0.002140 0.002195 -0.040904 3 C 0.441233 -0.040888 5.304091 0.389704 0.397101 -0.106037 4 H -0.046108 -0.002140 0.389704 0.470992 -0.023628 0.003066 5 H -0.051670 0.002195 0.397101 -0.023628 0.469752 0.000587 6 C 0.441372 -0.040904 -0.106037 0.003066 0.000587 5.304241 7 H -0.051668 0.002195 0.000589 -0.000016 0.001813 0.397116 8 H -0.046098 -0.002137 0.003064 -0.000058 -0.000016 0.389709 9 C -0.038459 0.000025 -0.036300 0.000513 -0.003745 -0.036317 10 H 0.000026 0.000003 0.000134 -0.000007 0.000265 0.000130 11 C -0.036243 0.000134 0.096517 -0.006579 -0.011859 -0.016853 12 H 0.000512 -0.000007 -0.006580 -0.000047 -0.000246 0.000124 13 H -0.003733 0.000264 -0.011847 -0.000246 0.000523 0.000322 14 C -0.036301 0.000129 -0.016866 0.000124 0.000322 0.096256 15 H -0.003745 0.000266 0.000323 -0.000005 0.000002 -0.011849 16 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006585 7 8 9 10 11 12 1 C -0.051668 -0.046098 -0.038459 0.000026 -0.036243 0.000512 2 H 0.002195 -0.002137 0.000025 0.000003 0.000134 -0.000007 3 C 0.000589 0.003064 -0.036300 0.000134 0.096517 -0.006580 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006579 -0.000047 5 H 0.001813 -0.000016 -0.003745 0.000265 -0.011859 -0.000246 6 C 0.397116 0.389709 -0.036317 0.000130 -0.016853 0.000124 7 H 0.469694 -0.023615 -0.003755 0.000267 0.000323 -0.000005 8 H -0.023615 0.470911 0.000513 -0.000007 0.000123 0.000000 9 C -0.003755 0.000513 5.272773 0.405892 0.441241 -0.046119 10 H 0.000267 -0.000007 0.405892 0.464214 -0.040902 -0.002140 11 C 0.000323 0.000123 0.441241 -0.040902 5.304026 0.389707 12 H -0.000005 0.000000 -0.046119 -0.002140 0.389707 0.470969 13 H 0.000002 -0.000005 -0.051640 0.002194 0.397094 -0.023622 14 C -0.011869 -0.006577 0.441361 -0.040902 -0.106004 0.003065 15 H 0.000524 -0.000246 -0.051676 0.002195 0.000588 -0.000016 16 H -0.000246 -0.000047 -0.046104 -0.002137 0.003063 -0.000058 13 14 15 16 1 C -0.003733 -0.036301 -0.003745 0.000512 2 H 0.000264 0.000129 0.000266 -0.000007 3 C -0.011847 -0.016866 0.000323 0.000124 4 H -0.000246 0.000124 -0.000005 0.000000 5 H 0.000523 0.000322 0.000002 -0.000005 6 C 0.000322 0.096256 -0.011849 -0.006585 7 H 0.000002 -0.011869 0.000524 -0.000246 8 H -0.000005 -0.006577 -0.000246 -0.000047 9 C -0.051640 0.441361 -0.051676 -0.046104 10 H 0.002194 -0.040902 0.002195 -0.002137 11 C 0.397094 -0.106004 0.000588 0.003063 12 H -0.023622 0.003065 -0.000016 -0.000058 13 H 0.469664 0.000590 0.001812 -0.000016 14 C 0.000590 5.304252 0.397119 0.389715 15 H 0.001812 0.397119 0.469664 -0.023608 16 H -0.000016 0.389715 -0.023608 0.470894 Mulliken charges: 1 1 C -0.248261 2 H 0.210770 3 C -0.414361 4 H 0.214435 5 H 0.218609 6 C -0.414377 7 H 0.218652 8 H 0.214486 9 C -0.248202 10 H 0.210775 11 C -0.414377 12 H 0.214463 13 H 0.218645 14 C -0.414414 15 H 0.218651 16 H 0.214506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037491 3 C 0.018684 6 C 0.018761 9 C -0.037427 11 C 0.018731 14 C 0.018742 Electronic spatial extent (au): = 594.6421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0008 Z= 0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9774 YY= -35.6210 ZZ= -36.6088 XY= -0.0043 XZ= -1.9066 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2417 YY= 3.1147 ZZ= 2.1269 XY= -0.0043 XZ= -1.9066 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0035 YYY= -0.0091 ZZZ= 0.0000 XYY= -0.0002 XXY= 0.0027 XXZ= -0.0035 XZZ= -0.0017 YZZ= 0.0026 YYZ= 0.0003 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9036 YYYY= -307.7485 ZZZZ= -87.0872 XXXY= -0.0313 XXXZ= -13.5730 YYYX= -0.0095 YYYZ= -0.0069 ZZZX= -2.5975 ZZZY= -0.0022 XXYY= -116.4161 XXZZ= -78.7502 YYZZ= -68.7587 XXYZ= -0.0012 YYXZ= -4.1316 ZZXY= -0.0014 N-N= 2.277229166119D+02 E-N=-9.937187211498D+02 KE= 2.311160566785D+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 0.000051208 -0.000060863 -0.000001425 2 1 0.000002092 0.000003478 -0.000000715 3 6 0.010972490 0.000033844 -0.002602685 4 1 0.000004694 -0.000005147 -0.000000612 5 1 0.000015132 -0.000001897 -0.000003858 6 6 0.010950359 0.000020624 -0.002596660 7 1 -0.000014074 0.000005093 0.000003430 8 1 -0.000009032 -0.000001721 -0.000001281 9 6 0.000027611 -0.000078275 0.000002171 10 1 0.000001978 0.000010611 -0.000003915 11 6 -0.011058977 0.000040462 0.002655506 12 1 0.000009976 -0.000007610 -0.000004361 13 1 0.000001332 0.000014241 -0.000027543 14 6 -0.010981141 0.000015346 0.002582943 15 1 0.000007002 0.000011156 -0.000000405 16 1 0.000019351 0.000000658 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.011058977 RMS 0.003261043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011332436 RMS 0.001702130 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071903 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439883 -0.000442 -0.304880 2 1 0 -1.803459 -0.000355 -1.317580 3 6 0 -1.068555 -1.208420 0.253003 4 1 0 -1.355763 -2.129575 -0.219231 5 1 0 -0.893688 -1.275758 1.309425 6 6 0 -1.070678 1.207465 0.254073 7 1 0 -0.894828 1.274138 1.310363 8 1 0 -1.359059 2.128737 -0.217213 9 6 0 1.439618 0.000806 0.304931 10 1 0 1.802712 0.001180 1.317814 11 6 0 1.069916 -1.207595 -0.253061 12 1 0 1.357662 -2.128389 0.219530 13 1 0 0.895130 -1.275377 -1.309427 14 6 0 1.069628 1.208372 -0.254144 15 1 0 0.894076 1.274852 -1.310500 16 1 0 1.356936 2.129892 0.217287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381422 2.113347 0.000000 4 H 2.132514 2.437289 1.074254 0.000000 5 H 2.128553 3.058675 1.072913 1.810886 0.000000 6 C 1.381224 2.113266 2.415886 3.382474 2.703977 7 H 2.128532 3.058763 2.703939 3.759971 2.549897 8 H 2.132515 2.437485 3.382618 4.258313 3.760023 9 C 2.943365 3.626306 2.784933 3.553509 2.843052 10 H 3.625956 4.466517 3.292586 4.108356 2.983490 11 C 2.785497 3.293466 2.197535 2.595210 2.510329 12 H 3.553790 4.109005 2.594993 2.748671 2.642618 13 H 2.843740 2.984649 2.510324 2.642859 3.171476 14 C 2.785938 3.293410 3.266482 4.126213 3.531326 15 H 2.843416 2.983773 3.530311 4.224070 4.070101 16 H 3.554318 4.108755 4.126573 5.068762 4.225698 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.074251 1.810893 0.000000 9 C 2.785714 2.842870 3.554338 0.000000 10 H 3.292877 2.982818 4.108479 1.075996 0.000000 11 C 3.266779 3.530371 4.127023 1.381401 2.113238 12 H 4.126252 4.223840 5.068968 2.132482 2.437080 13 H 3.531776 4.070292 4.226380 2.128676 3.058708 14 C 2.199818 2.512190 2.597491 1.381186 2.113238 15 H 2.512507 3.173185 2.645943 2.128480 3.058740 16 H 2.597217 2.645292 2.750531 2.132493 2.437476 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.072872 1.810877 0.000000 14 C 2.415967 3.382500 2.704270 0.000000 15 H 2.704005 3.760047 2.550229 1.072905 0.000000 16 H 3.382666 4.258282 3.760316 1.074241 1.810930 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 1.439883 0.000456 -0.304880 2 1 0 1.803459 0.000370 -1.317580 3 6 0 1.068552 1.208432 0.253003 4 1 0 1.355758 2.129588 -0.219231 5 1 0 0.893685 1.275770 1.309425 6 6 0 1.070682 -1.207453 0.254073 7 1 0 0.894832 -1.274126 1.310363 8 1 0 1.359065 -2.128723 -0.217213 9 6 0 -1.439618 -0.000799 0.304931 10 1 0 -1.802712 -0.001174 1.317814 11 6 0 -1.069919 1.207602 -0.253061 12 1 0 -1.357667 2.128395 0.219530 13 1 0 -0.895134 1.275384 -1.309427 14 6 0 -1.069625 -1.208365 -0.254144 15 1 0 -0.894073 -1.274844 -1.310500 16 1 0 -1.356930 -2.129886 0.217287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619309 3.6673391 2.3314956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7623070154 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.615241755 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 -0.000081484 0.000216537 0.000004531 2 1 0.000004778 0.000011554 -0.000002303 3 6 0.011162148 -0.000094185 -0.002540543 4 1 -0.000038189 -0.000006367 0.000019113 5 1 -0.000068243 -0.000014002 0.000014587 6 6 0.010750390 -0.000119602 -0.002637933 7 1 0.000000589 0.000001055 -0.000002711 8 1 0.000006976 -0.000001723 -0.000013709 9 6 0.000160150 0.000199374 -0.000003805 10 1 -0.000000722 0.000018681 -0.000002328 11 6 -0.011248572 -0.000087760 0.002593313 12 1 0.000052879 -0.000008800 -0.000024071 13 1 0.000084687 0.000002218 -0.000045981 14 6 -0.010781050 -0.000124710 0.002624279 15 1 -0.000007650 0.000007089 0.000005725 16 1 0.000003314 0.000000641 0.000011835 ------------------------------------------------------------------- Cartesian Forces: Max 0.011248572 RMS 0.003260039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011254547 RMS 0.001684416 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439883 -0.000379 -0.304880 2 1 0 -1.803459 -0.000196 -1.317581 3 6 0 -1.069639 -1.208498 0.253371 4 1 0 -1.357448 -2.129569 -0.218662 5 1 0 -0.894774 -1.275798 1.309796 6 6 0 -1.069594 1.207388 0.253704 7 1 0 -0.893743 1.274099 1.309991 8 1 0 -1.357375 2.128744 -0.217783 9 6 0 1.439618 0.000868 0.304931 10 1 0 1.802712 0.001339 1.317814 11 6 0 1.071001 -1.207673 -0.253429 12 1 0 1.359347 -2.128382 0.218961 13 1 0 0.896216 -1.275416 -1.309798 14 6 0 1.068544 1.208294 -0.253776 15 1 0 0.892991 1.274812 -1.310129 16 1 0 1.355251 2.129898 0.217858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381403 2.113380 0.000000 4 H 2.132529 2.437372 1.074254 0.000000 5 H 2.128618 3.058754 1.072913 1.810849 0.000000 6 C 1.381243 2.113233 2.415886 3.382495 2.704090 7 H 2.128467 3.058684 2.703826 3.759889 2.549897 8 H 2.132500 2.437402 3.382597 4.258313 3.760107 9 C 2.943365 3.626306 2.785964 3.554785 2.844120 10 H 3.625956 4.466517 3.293500 4.109518 2.984556 11 C 2.786528 3.294380 2.199814 2.597781 2.512485 12 H 3.555066 4.110168 2.597565 2.751816 2.645351 13 H 2.844809 2.985715 2.512481 2.645592 3.173313 14 C 2.784907 3.292496 3.266482 4.126500 3.531301 15 H 2.842347 2.982707 3.530336 4.224404 4.070101 16 H 3.553042 4.107593 4.126286 5.068762 4.225364 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.074251 1.810930 0.000000 9 C 2.784684 2.841802 3.553063 0.000000 10 H 3.291964 2.981753 4.107317 1.075996 0.000000 11 C 3.266780 3.530395 4.126736 1.381382 2.113271 12 H 4.126539 4.224173 5.068968 2.132496 2.437162 13 H 3.531751 4.070292 4.226047 2.128741 3.058787 14 C 2.197538 2.510034 2.594919 1.381204 2.113205 15 H 2.510351 3.171348 2.643211 2.128415 3.058661 16 H 2.594645 2.642559 2.747385 2.132479 2.437393 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.072872 1.810841 0.000000 14 C 2.415968 3.382521 2.704384 0.000000 15 H 2.703892 3.759964 2.550230 1.072905 0.000000 16 H 3.382645 4.258282 3.760400 1.074241 1.810966 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 1.439883 0.000374 -0.304880 2 1 0 1.803459 0.000192 -1.317581 3 6 0 1.069635 1.208491 0.253371 4 1 0 1.357441 2.129564 -0.218662 5 1 0 0.894770 1.275791 1.309796 6 6 0 1.069598 -1.207395 0.253704 7 1 0 0.893747 -1.274106 1.309991 8 1 0 1.357382 -2.128749 -0.217783 9 6 0 -1.439618 -0.000883 0.304931 10 1 0 -1.802712 -0.001355 1.317814 11 6 0 -1.071005 1.207659 -0.253429 12 1 0 -1.359354 2.128367 0.218961 13 1 0 -0.896221 1.275403 -1.309798 14 6 0 -1.068540 -1.208308 -0.253776 15 1 0 -0.892987 -1.274825 -1.310128 16 1 0 -1.355244 -2.129912 0.217858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619313 3.6673390 2.3314951 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7623077342 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21.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=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) = -231.615241333 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 -0.000081443 -0.000338492 0.000004404 2 1 0.000004841 -0.000004600 -0.000002328 3 6 0.010772476 0.000173955 -0.002643998 4 1 0.000020698 -0.000005135 -0.000013035 5 1 0.000029815 0.000002189 -0.000009981 6 6 0.011139703 0.000148787 -0.002534477 7 1 -0.000097445 0.000017139 0.000021944 8 1 -0.000051929 -0.000000538 0.000018455 9 6 0.000160587 -0.000355867 -0.000003662 10 1 -0.000000768 0.000002529 -0.000002303 11 6 -0.010859124 0.000180808 0.002696879 12 1 -0.000006036 -0.000007606 0.000008051 13 1 -0.000013364 0.000018328 -0.000021426 14 6 -0.011170600 0.000143353 0.002520674 15 1 0.000090278 0.000023273 -0.000018872 16 1 0.000062312 0.000001876 -0.000020326 ------------------------------------------------------------------- Cartesian Forces: Max 0.011170600 RMS 0.003260535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011170502 RMS 0.001684652 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 --- -0.04992 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04672 0.06018 0.06103 Eigenvalues --- 0.06211 0.06347 0.06739 0.07182 0.07291 Eigenvalues --- 0.07920 0.07992 0.07997 0.08310 0.08370 Eigenvalues --- 0.08962 0.09375 0.11170 0.13942 0.15172 Eigenvalues --- 0.15473 0.16912 0.22055 0.36482 0.36483 Eigenvalues --- 0.36698 0.36698 0.36699 0.36700 0.36865 Eigenvalues --- 0.36866 0.36866 0.36870 0.44552 0.48156 Eigenvalues --- 0.48864 0.48883 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62187 0.60987 -0.11284 -0.11280 0.11107 A12 R2 R11 R12 R3 1 0.11101 -0.09017 -0.09017 0.08967 0.08967 RFO step: Lambda0=1.692871671D-07 Lambda=-6.92862862D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03284318 RMS(Int)= 0.00118315 Iteration 2 RMS(Cart)= 0.00157063 RMS(Int)= 0.00018813 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R2 2.61049 -0.00004 0.00000 0.00190 0.00190 2.61239 R3 2.61015 0.00002 0.00000 0.00339 0.00339 2.61354 R4 2.03005 0.00000 0.00000 0.00057 0.00057 2.03062 R5 2.02751 0.00000 0.00000 0.00014 0.00014 2.02765 R6 4.15739 -0.01133 0.00000 -0.20966 -0.20965 3.94774 R7 2.02749 0.00000 0.00000 0.00019 0.00019 2.02768 R8 2.03004 0.00000 0.00000 0.00058 0.00058 2.03062 R9 4.15740 -0.01125 0.00000 -0.20480 -0.20481 3.95259 R10 2.03334 0.00000 0.00000 0.00013 0.00013 2.03347 R11 2.61045 -0.00004 0.00000 0.00190 0.00190 2.61235 R12 2.61008 0.00003 0.00000 0.00341 0.00341 2.61349 R13 2.03003 0.00001 0.00000 0.00058 0.00058 2.03061 R14 2.02743 0.00003 0.00000 0.00018 0.00018 2.02762 R15 2.02750 0.00000 0.00000 0.00019 0.00019 2.02769 R16 2.03002 0.00001 0.00000 0.00059 0.00059 2.03061 A1 2.06125 -0.00001 0.00000 0.00275 0.00268 2.06393 A2 2.06133 -0.00001 0.00000 0.00289 0.00283 2.06415 A3 2.12874 0.00002 0.00000 -0.01480 -0.01536 2.11337 A4 2.09492 0.00000 0.00000 -0.00752 -0.00776 2.08716 A5 2.09023 0.00001 0.00000 -0.00554 -0.00610 2.08413 A6 1.73941 -0.00001 0.00000 0.01930 0.01952 1.75892 A7 2.00707 0.00000 0.00000 -0.00624 -0.00652 2.00055 A8 1.73101 0.00000 0.00000 0.00775 0.00769 1.73871 A9 1.63907 0.00000 0.00000 0.01575 0.01577 1.65483 A10 2.09037 0.00000 0.00000 -0.00627 -0.00684 2.08353 A11 2.09516 0.00000 0.00000 -0.00731 -0.00756 2.08761 A12 1.73896 -0.00002 0.00000 0.01868 0.01888 1.75784 A13 2.00717 0.00000 0.00000 -0.00655 -0.00687 2.00029 A14 1.63876 0.00002 0.00000 0.01735 0.01737 1.65612 A15 1.73069 0.00001 0.00000 0.00874 0.00869 1.73937 A16 2.06110 0.00002 0.00000 0.00281 0.00274 2.06384 A17 2.06132 0.00000 0.00000 0.00290 0.00283 2.06416 A18 2.12894 -0.00002 0.00000 -0.01489 -0.01546 2.11348 A19 1.73890 0.00003 0.00000 0.01954 0.01977 1.75866 A20 1.73078 -0.00001 0.00000 0.00783 0.00777 1.73855 A21 1.63908 -0.00001 0.00000 0.01578 0.01579 1.65487 A22 2.09491 0.00000 0.00000 -0.00751 -0.00775 2.08716 A23 2.09052 -0.00001 0.00000 -0.00570 -0.00627 2.08426 A24 2.00713 0.00001 0.00000 -0.00623 -0.00651 2.00062 A25 1.73878 -0.00001 0.00000 0.01873 0.01894 1.75771 A26 1.63909 0.00000 0.00000 0.01721 0.01723 1.65632 A27 1.73039 0.00002 0.00000 0.00885 0.00880 1.73919 A28 2.09034 0.00000 0.00000 -0.00625 -0.00683 2.08351 A29 2.09520 0.00000 0.00000 -0.00731 -0.00757 2.08763 A30 2.00724 0.00000 0.00000 -0.00657 -0.00689 2.00035 D1 -0.25140 0.00001 0.00000 -0.02643 -0.02636 -0.27775 D2 -2.92566 -0.00001 0.00000 0.02185 0.02179 -2.90387 D3 1.60873 0.00000 0.00000 -0.00709 -0.00710 1.60163 D4 -3.11921 0.00000 0.00000 0.01150 0.01149 -3.10773 D5 0.48971 -0.00002 0.00000 0.05978 0.05964 0.54934 D6 -1.25908 -0.00001 0.00000 0.03085 0.03074 -1.22834 D7 2.92680 -0.00001 0.00000 -0.02425 -0.02418 2.90262 D8 0.25133 0.00000 0.00000 0.02620 0.02612 0.27745 D9 -1.60820 0.00001 0.00000 0.00599 0.00600 -1.60220 D10 -0.48858 0.00000 0.00000 -0.06220 -0.06205 -0.55063 D11 3.11914 0.00001 0.00000 -0.01176 -0.01175 3.10739 D12 1.25960 0.00001 0.00000 -0.03196 -0.03187 1.22773 D13 0.95909 0.00001 0.00000 0.00451 0.00439 0.96347 D14 3.10216 0.00001 0.00000 0.00485 0.00482 3.10698 D15 -1.15450 0.00001 0.00000 0.00306 0.00292 -1.15158 D16 3.10239 0.00000 0.00000 0.00476 0.00472 3.10712 D17 -1.03772 0.00000 0.00000 0.00509 0.00515 -1.03257 D18 0.98881 0.00001 0.00000 0.00330 0.00325 0.99206 D19 -1.15429 0.00000 0.00000 0.00293 0.00279 -1.15149 D20 0.98878 0.00000 0.00000 0.00327 0.00322 0.99201 D21 3.01531 0.00000 0.00000 0.00147 0.00132 3.01663 D22 -0.96064 0.00001 0.00000 -0.00225 -0.00212 -0.96275 D23 1.15274 0.00001 0.00000 -0.00115 -0.00102 1.15172 D24 -3.10386 0.00000 0.00000 -0.00285 -0.00280 -3.10667 D25 1.15273 0.00000 0.00000 -0.00115 -0.00102 1.15171 D26 -3.01708 0.00000 0.00000 -0.00005 0.00008 -3.01700 D27 -0.99050 0.00000 0.00000 -0.00175 -0.00170 -0.99220 D28 -3.10397 0.00001 0.00000 -0.00282 -0.00277 -3.10675 D29 -0.99060 0.00001 0.00000 -0.00172 -0.00168 -0.99227 D30 1.03599 0.00001 0.00000 -0.00342 -0.00346 1.03252 D31 1.60848 0.00000 0.00000 -0.00705 -0.00706 1.60142 D32 -0.25103 -0.00001 0.00000 -0.02665 -0.02657 -0.27760 D33 -2.92613 0.00001 0.00000 0.02203 0.02197 -2.90416 D34 -1.25952 0.00000 0.00000 0.03101 0.03091 -1.22861 D35 -3.11903 -0.00001 0.00000 0.01141 0.01140 -3.10763 D36 0.48905 0.00001 0.00000 0.06009 0.05994 0.54900 D37 -1.60775 -0.00001 0.00000 0.00585 0.00585 -1.60190 D38 2.92698 -0.00001 0.00000 -0.02427 -0.02420 2.90278 D39 0.25131 0.00001 0.00000 0.02622 0.02614 0.27745 D40 1.26021 -0.00001 0.00000 -0.03223 -0.03214 1.22808 D41 -0.48825 -0.00001 0.00000 -0.06234 -0.06219 -0.55044 D42 3.11928 0.00001 0.00000 -0.01186 -0.01185 3.10743 Item Value Threshold Converged? Maximum Force 0.011332 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.102963 0.001800 NO RMS Displacement 0.034315 0.001200 NO Predicted change in Energy=-3.484111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413398 -0.000947 -0.309733 2 1 0 -1.781979 -0.001465 -1.320699 3 6 0 -1.015426 -1.204233 0.242349 4 1 0 -1.311041 -2.125764 -0.224624 5 1 0 -0.855428 -1.270848 1.301244 6 6 0 -1.017802 1.203722 0.242573 7 1 0 -0.859254 1.270380 1.301702 8 1 0 -1.314874 2.124862 -0.224254 9 6 0 1.413240 0.000309 0.309794 10 1 0 1.781497 0.000119 1.320883 11 6 0 1.016628 -1.203389 -0.242325 12 1 0 1.312890 -2.124590 0.224876 13 1 0 0.856732 -1.270291 -1.301203 14 6 0 1.016762 1.204599 -0.242640 15 1 0 0.858363 1.271054 -1.301807 16 1 0 1.312853 2.126013 0.224254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076060 0.000000 3 C 1.382417 2.115981 0.000000 4 H 2.128983 2.436352 1.074556 0.000000 5 H 2.125847 3.056864 1.072984 1.807412 0.000000 6 C 1.383028 2.116663 2.407957 3.374869 2.696414 7 H 2.126046 3.057122 2.696355 3.750677 2.541231 8 H 2.129807 2.437549 3.374947 4.250628 3.750877 9 C 2.893734 3.587190 2.711805 3.496783 2.783104 10 H 3.586958 4.435800 3.230554 4.058542 2.927305 11 C 2.712091 3.231054 2.089055 2.503823 2.427292 12 H 3.496901 4.058901 2.503680 2.662154 2.566914 13 H 2.783476 2.927986 2.427322 2.567118 3.115160 14 C 2.713581 3.232608 3.188648 4.063288 3.466484 15 H 2.786233 2.931053 3.467355 4.171931 4.021718 16 H 3.498792 4.060915 4.063466 5.016365 4.171333 6 7 8 9 10 6 C 0.000000 7 H 1.073002 0.000000 8 H 1.074560 1.807282 0.000000 9 C 2.713427 2.785891 3.498791 0.000000 10 H 3.232258 2.930444 4.060726 1.076065 0.000000 11 C 3.188764 3.467346 4.063679 1.382399 2.115910 12 H 4.063262 4.171761 5.016444 2.128962 2.436229 13 H 3.466679 4.021782 4.171662 2.125896 3.056872 14 C 2.091623 2.430794 2.506741 1.383001 2.116648 15 H 2.430975 3.119049 2.571589 2.126014 3.057115 16 H 2.506573 2.571197 2.665729 2.129792 2.437550 11 12 13 14 15 11 C 0.000000 12 H 1.074551 0.000000 13 H 1.072970 1.807435 0.000000 14 C 2.407988 3.374872 2.696524 0.000000 15 H 2.696371 3.750700 2.541346 1.073005 0.000000 16 H 3.374962 4.250603 3.750993 1.074553 1.807312 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 1.417768 0.000724 -0.289058 2 1 0 1.801083 0.001173 -1.294530 3 6 0 1.011954 1.204079 0.257136 4 1 0 1.314501 2.125558 -0.205479 5 1 0 0.836511 1.270733 1.313579 6 6 0 1.013962 -1.203877 0.257423 7 1 0 0.839944 -1.270496 1.314123 8 1 0 1.317684 -2.125068 -0.205002 9 6 0 -1.417620 -0.000094 0.289100 10 1 0 -1.800612 0.000167 1.294700 11 6 0 -1.012800 1.203536 -0.257179 12 1 0 -1.315718 2.124789 0.205632 13 1 0 -0.837439 1.270399 -1.313608 14 6 0 -1.013296 -1.204451 -0.257468 15 1 0 -0.839447 -1.270946 -1.314205 16 1 0 -1.316317 -2.125814 0.205061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955862 3.9014552 2.4278277 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 230.5977638015 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000004 0.006565 0.000079 Ang= 0.75 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) = -231.618533003 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.002915639 0.000615775 -0.000769069 2 1 0.000129900 0.000030879 0.000090731 3 6 0.006470366 -0.001909895 -0.000829349 4 1 -0.000507542 -0.000445434 0.000270052 5 1 -0.001056102 -0.000284485 0.000465419 6 6 0.006254361 0.001303002 -0.001155293 7 1 -0.000861842 0.000282854 0.000426761 8 1 -0.000475503 0.000403163 0.000200703 9 6 0.002961278 0.000607380 0.000773606 10 1 -0.000125902 0.000036308 -0.000094238 11 6 -0.006516742 -0.001908518 0.000850576 12 1 0.000516707 -0.000447023 -0.000275482 13 1 0.001064524 -0.000278904 -0.000476095 14 6 -0.006277622 0.001302307 0.001149271 15 1 0.000856919 0.000287269 -0.000424214 16 1 0.000482840 0.000405322 -0.000203383 ------------------------------------------------------------------- Cartesian Forces: Max 0.006516742 RMS 0.002059843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003688837 RMS 0.000824870 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 --- -0.04975 0.00816 0.01448 0.01858 0.02388 Eigenvalues --- 0.02438 0.03562 0.04608 0.06028 0.06150 Eigenvalues --- 0.06266 0.06327 0.06899 0.07165 0.07304 Eigenvalues --- 0.07842 0.08000 0.08009 0.08431 0.08451 Eigenvalues --- 0.09092 0.09408 0.11326 0.14187 0.14968 Eigenvalues --- 0.15309 0.16924 0.22067 0.36483 0.36484 Eigenvalues --- 0.36698 0.36698 0.36699 0.36703 0.36865 Eigenvalues --- 0.36866 0.36867 0.36871 0.44418 0.48009 Eigenvalues --- 0.48864 0.49005 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62196 -0.61127 0.11254 0.11249 -0.11057 A12 R11 R2 R3 R12 1 -0.11053 0.09035 0.09035 -0.08971 -0.08970 RFO step: Lambda0=1.042955930D-09 Lambda=-1.61017990D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01984838 RMS(Int)= 0.00036964 Iteration 2 RMS(Cart)= 0.00026792 RMS(Int)= 0.00026457 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R2 2.61239 0.00290 0.00000 0.01180 0.01180 2.62418 R3 2.61354 0.00220 0.00000 0.01083 0.01083 2.62438 R4 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R5 2.02765 0.00032 0.00000 0.00165 0.00165 2.02930 R6 3.94774 -0.00346 0.00000 -0.14522 -0.14522 3.80252 R7 2.02768 0.00031 0.00000 0.00167 0.00167 2.02935 R8 2.03062 0.00039 0.00000 0.00233 0.00233 2.03296 R9 3.95259 -0.00369 0.00000 -0.14666 -0.14666 3.80593 R10 2.03347 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R11 2.61235 0.00291 0.00000 0.01183 0.01183 2.62418 R12 2.61349 0.00221 0.00000 0.01087 0.01088 2.62437 R13 2.03061 0.00041 0.00000 0.00239 0.00239 2.03299 R14 2.02762 0.00033 0.00000 0.00168 0.00168 2.02929 R15 2.02769 0.00031 0.00000 0.00167 0.00167 2.02935 R16 2.03061 0.00039 0.00000 0.00234 0.00234 2.03295 A1 2.06393 -0.00009 0.00000 -0.00127 -0.00136 2.06258 A2 2.06415 -0.00015 0.00000 -0.00190 -0.00198 2.06218 A3 2.11337 0.00018 0.00000 -0.00836 -0.00903 2.10434 A4 2.08716 0.00010 0.00000 -0.00631 -0.00671 2.08045 A5 2.08413 -0.00026 0.00000 -0.00916 -0.00998 2.07415 A6 1.75892 -0.00006 0.00000 0.01919 0.01931 1.77824 A7 2.00055 -0.00027 0.00000 -0.01286 -0.01343 1.98712 A8 1.73871 0.00026 0.00000 0.01268 0.01265 1.75136 A9 1.65483 0.00067 0.00000 0.02520 0.02528 1.68011 A10 2.08353 -0.00019 0.00000 -0.00863 -0.00943 2.07410 A11 2.08761 0.00003 0.00000 -0.00698 -0.00739 2.08022 A12 1.75784 0.00010 0.00000 0.01967 0.01979 1.77764 A13 2.00029 -0.00022 0.00000 -0.01236 -0.01290 1.98739 A14 1.65612 0.00047 0.00000 0.02416 0.02422 1.68034 A15 1.73937 0.00021 0.00000 0.01245 0.01243 1.75180 A16 2.06384 -0.00007 0.00000 -0.00118 -0.00127 2.06256 A17 2.06416 -0.00014 0.00000 -0.00191 -0.00199 2.06217 A18 2.11348 0.00015 0.00000 -0.00846 -0.00913 2.10434 A19 1.75866 -0.00004 0.00000 0.01945 0.01957 1.77824 A20 1.73855 0.00026 0.00000 0.01281 0.01278 1.75132 A21 1.65487 0.00067 0.00000 0.02519 0.02527 1.68014 A22 2.08716 0.00010 0.00000 -0.00630 -0.00671 2.08045 A23 2.08426 -0.00027 0.00000 -0.00930 -0.01012 2.07413 A24 2.00062 -0.00027 0.00000 -0.01290 -0.01348 1.98714 A25 1.75771 0.00010 0.00000 0.01978 0.01990 1.77762 A26 1.65632 0.00046 0.00000 0.02399 0.02404 1.68036 A27 1.73919 0.00022 0.00000 0.01260 0.01259 1.75177 A28 2.08351 -0.00018 0.00000 -0.00863 -0.00942 2.07409 A29 2.08763 0.00002 0.00000 -0.00699 -0.00740 2.08023 A30 2.00035 -0.00022 0.00000 -0.01240 -0.01294 1.98741 D1 -0.27775 -0.00046 0.00000 -0.03326 -0.03312 -0.31088 D2 -2.90387 0.00054 0.00000 0.03125 0.03107 -2.87280 D3 1.60163 -0.00015 0.00000 -0.00770 -0.00767 1.59396 D4 -3.10773 -0.00022 0.00000 0.00887 0.00894 -3.09879 D5 0.54934 0.00078 0.00000 0.07338 0.07314 0.62248 D6 -1.22834 0.00009 0.00000 0.03444 0.03439 -1.19395 D7 2.90262 -0.00046 0.00000 -0.03043 -0.03028 2.87234 D8 0.27745 0.00042 0.00000 0.03306 0.03291 0.31036 D9 -1.60220 0.00010 0.00000 0.00771 0.00767 -1.59453 D10 -0.55063 -0.00070 0.00000 -0.07246 -0.07223 -0.62286 D11 3.10739 0.00019 0.00000 -0.00898 -0.00904 3.09835 D12 1.22773 -0.00013 0.00000 -0.03432 -0.03428 1.19346 D13 0.96347 -0.00024 0.00000 -0.00518 -0.00528 0.95819 D14 3.10698 -0.00006 0.00000 -0.00131 -0.00134 3.10563 D15 -1.15158 -0.00014 0.00000 -0.00655 -0.00668 -1.15826 D16 3.10712 -0.00006 0.00000 -0.00143 -0.00147 3.10564 D17 -1.03257 0.00012 0.00000 0.00244 0.00246 -1.03010 D18 0.99206 0.00004 0.00000 -0.00280 -0.00287 0.98919 D19 -1.15149 -0.00014 0.00000 -0.00665 -0.00678 -1.15827 D20 0.99201 0.00004 0.00000 -0.00277 -0.00284 0.98916 D21 3.01663 -0.00004 0.00000 -0.00801 -0.00818 3.00846 D22 -0.96275 0.00016 0.00000 0.00499 0.00508 -0.95767 D23 1.15172 0.00011 0.00000 0.00680 0.00693 1.15865 D24 -3.10667 0.00003 0.00000 0.00183 0.00185 -3.10481 D25 1.15171 0.00011 0.00000 0.00682 0.00695 1.15866 D26 -3.01700 0.00007 0.00000 0.00863 0.00880 -3.00820 D27 -0.99220 -0.00002 0.00000 0.00365 0.00372 -0.98848 D28 -3.10675 0.00003 0.00000 0.00189 0.00193 -3.10482 D29 -0.99227 -0.00002 0.00000 0.00371 0.00378 -0.98850 D30 1.03252 -0.00010 0.00000 -0.00127 -0.00130 1.03122 D31 1.60142 -0.00015 0.00000 -0.00757 -0.00755 1.59387 D32 -0.27760 -0.00047 0.00000 -0.03346 -0.03332 -0.31093 D33 -2.90416 0.00054 0.00000 0.03148 0.03130 -2.87286 D34 -1.22861 0.00010 0.00000 0.03468 0.03463 -1.19398 D35 -3.10763 -0.00022 0.00000 0.00879 0.00886 -3.09878 D36 0.54900 0.00079 0.00000 0.07373 0.07348 0.62248 D37 -1.60190 0.00009 0.00000 0.00749 0.00745 -1.59445 D38 2.90278 -0.00046 0.00000 -0.03051 -0.03036 2.87242 D39 0.27745 0.00043 0.00000 0.03309 0.03294 0.31039 D40 1.22808 -0.00015 0.00000 -0.03464 -0.03460 1.19348 D41 -0.55044 -0.00070 0.00000 -0.07264 -0.07240 -0.62284 D42 3.10743 0.00019 0.00000 -0.00904 -0.00911 3.09832 Item Value Threshold Converged? Maximum Force 0.003689 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.071684 0.001800 NO RMS Displacement 0.019820 0.001200 NO Predicted change in Energy=-8.690393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402460 -0.000791 -0.308334 2 1 0 -1.773853 -0.000902 -1.317963 3 6 0 -0.977932 -1.206481 0.234309 4 1 0 -1.286786 -2.127661 -0.227663 5 1 0 -0.843851 -1.277405 1.297400 6 6 0 -0.979901 1.205711 0.234300 7 1 0 -0.846286 1.276950 1.297458 8 1 0 -1.290067 2.126202 -0.228112 9 6 0 1.402430 0.000470 0.308384 10 1 0 1.773743 0.000744 1.318043 11 6 0 0.978976 -1.205624 -0.234196 12 1 0 1.288615 -2.126502 0.227846 13 1 0 0.844990 -1.276712 -1.297286 14 6 0 0.978829 1.206564 -0.234334 15 1 0 0.845169 1.277609 -1.297499 16 1 0 1.288149 2.127359 0.228036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075770 0.000000 3 C 1.388659 2.120486 0.000000 4 H 2.131540 2.439076 1.075817 0.000000 5 H 2.126069 3.055239 1.073858 1.801373 0.000000 6 C 1.388760 2.120328 2.412192 3.379195 2.704543 7 H 2.126152 3.055112 2.704634 3.756516 2.554356 8 H 2.131471 2.438523 3.379059 4.253865 3.756439 9 C 2.871890 3.568442 2.669896 3.471048 2.767110 10 H 3.568385 4.419724 3.194305 4.035611 2.913055 11 C 2.669898 3.194365 2.012209 2.446196 2.381940 12 H 3.471026 4.035643 2.446164 2.615375 2.532257 13 H 2.767134 2.913152 2.381966 2.532326 3.095897 14 C 2.670903 3.195227 3.141866 4.031143 3.440708 15 H 2.768500 2.914495 3.441052 4.157601 4.014273 16 H 3.472189 4.036763 4.031085 4.994312 4.157088 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.075794 1.801537 0.000000 9 C 2.670879 2.768464 3.472190 0.000000 10 H 3.195152 2.914391 4.036718 1.075772 0.000000 11 C 3.141850 3.441034 4.031086 1.388657 2.120478 12 H 4.031110 4.157566 4.994296 2.131537 2.439069 13 H 3.440698 4.014262 4.157093 2.126055 3.055229 14 C 2.014011 2.383775 2.448195 1.388756 2.120322 15 H 2.383791 3.097551 2.534350 2.126143 3.055110 16 H 2.448167 2.534298 2.618256 2.131472 2.438526 11 12 13 14 15 11 C 0.000000 12 H 1.075814 0.000000 13 H 1.073856 1.801382 0.000000 14 C 2.412188 3.379187 2.704522 0.000000 15 H 2.704619 3.756500 2.554320 1.073887 0.000000 16 H 3.379056 4.253861 3.756420 1.075792 1.801545 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 1.409227 0.000014 -0.275731 2 1 0 1.803947 -0.000105 -1.276469 3 6 0 0.972858 1.205946 0.256891 4 1 0 1.292836 2.126947 -0.197810 5 1 0 0.814182 1.276976 1.316582 6 6 0 0.973552 -1.206247 0.256977 7 1 0 0.815265 -1.277380 1.316751 8 1 0 1.293878 -2.126917 -0.198093 9 6 0 -1.409220 0.000254 0.275736 10 1 0 -1.803861 0.000209 1.276507 11 6 0 -0.972651 1.206106 -0.256897 12 1 0 -1.292442 2.127163 0.197816 13 1 0 -0.813995 1.277088 -1.316594 14 6 0 -0.973776 -1.206082 -0.256982 15 1 0 -0.815520 -1.277232 -1.316758 16 1 0 -1.294228 -2.126698 0.198106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925888 4.0583779 2.4802882 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 232.0623687743 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000004 0.004315 0.000190 Ang= 0.49 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) = -231.619284516 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.001557379 0.000310611 -0.000789109 2 1 0.000040242 -0.000026484 -0.000138575 3 6 0.000464909 -0.000194418 0.000616618 4 1 -0.000555605 0.000116260 -0.000006938 5 1 -0.000492054 -0.000176229 0.000373834 6 6 0.000187516 -0.000132332 0.000511223 7 1 -0.000385142 0.000189901 0.000323015 8 1 -0.000494379 -0.000087255 -0.000011785 9 6 0.001556645 0.000309371 0.000795098 10 1 -0.000037713 -0.000025942 0.000137257 11 6 -0.000465032 -0.000193401 -0.000617365 12 1 0.000557285 0.000114905 0.000006035 13 1 0.000491144 -0.000178438 -0.000374712 14 6 -0.000191849 -0.000132296 -0.000512027 15 1 0.000385168 0.000191876 -0.000323486 16 1 0.000496245 -0.000086129 0.000010917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557379 RMS 0.000474221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471238 RMS 0.000328077 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 --- -0.04943 0.00832 0.01441 0.01970 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06403 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09590 0.11507 0.14509 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36484 Eigenvalues --- 0.36698 0.36698 0.36699 0.36702 0.36865 Eigenvalues --- 0.36866 0.36868 0.36873 0.44356 0.47935 Eigenvalues --- 0.48864 0.48997 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62081 -0.61513 0.11230 0.11225 -0.10948 A12 R11 R2 R3 R12 1 -0.10945 0.09060 0.09059 -0.08969 -0.08969 RFO step: Lambda0=2.108547976D-07 Lambda=-8.25901603D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492899 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62418 0.00067 0.00000 0.00071 0.00071 2.62490 R3 2.62438 0.00036 0.00000 0.00053 0.00053 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80252 0.00147 0.00000 0.01755 0.01755 3.82008 R7 2.02935 0.00028 0.00000 0.00071 0.00071 2.03007 R8 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80593 0.00145 0.00000 0.01403 0.01403 3.81996 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62418 0.00067 0.00000 0.00071 0.00071 2.62490 R12 2.62437 0.00036 0.00000 0.00054 0.00054 2.62491 R13 2.03299 0.00006 0.00000 0.00009 0.00009 2.03308 R14 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 R15 2.02935 0.00029 0.00000 0.00071 0.00071 2.03007 R16 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 A1 2.06258 0.00013 0.00000 0.00030 0.00030 2.06288 A2 2.06218 0.00019 0.00000 0.00064 0.00064 2.06281 A3 2.10434 -0.00037 0.00000 -0.00161 -0.00161 2.10273 A4 2.08045 -0.00037 0.00000 -0.00343 -0.00344 2.07701 A5 2.07415 0.00005 0.00000 0.00070 0.00069 2.07484 A6 1.77824 0.00008 0.00000 0.00019 0.00019 1.77842 A7 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98639 A8 1.75136 0.00031 0.00000 0.00319 0.00319 1.75454 A9 1.68011 0.00028 0.00000 0.00311 0.00311 1.68322 A10 2.07410 0.00009 0.00000 0.00088 0.00087 2.07497 A11 2.08022 -0.00037 0.00000 -0.00327 -0.00328 2.07694 A12 1.77764 0.00013 0.00000 0.00085 0.00085 1.77848 A13 1.98739 -0.00004 0.00000 -0.00087 -0.00088 1.98651 A14 1.68034 0.00017 0.00000 0.00267 0.00267 1.68301 A15 1.75180 0.00027 0.00000 0.00257 0.00257 1.75438 A16 2.06256 0.00014 0.00000 0.00031 0.00031 2.06288 A17 2.06217 0.00019 0.00000 0.00064 0.00064 2.06281 A18 2.10434 -0.00037 0.00000 -0.00161 -0.00162 2.10273 A19 1.77824 0.00008 0.00000 0.00018 0.00018 1.77842 A20 1.75132 0.00031 0.00000 0.00321 0.00321 1.75453 A21 1.68014 0.00028 0.00000 0.00310 0.00309 1.68324 A22 2.08045 -0.00037 0.00000 -0.00343 -0.00344 2.07701 A23 2.07413 0.00006 0.00000 0.00071 0.00071 2.07484 A24 1.98714 -0.00004 0.00000 -0.00074 -0.00075 1.98639 A25 1.77762 0.00013 0.00000 0.00086 0.00086 1.77848 A26 1.68036 0.00017 0.00000 0.00267 0.00266 1.68302 A27 1.75177 0.00027 0.00000 0.00259 0.00259 1.75436 A28 2.07409 0.00009 0.00000 0.00088 0.00088 2.07496 A29 2.08023 -0.00037 0.00000 -0.00328 -0.00328 2.07695 A30 1.98741 -0.00004 0.00000 -0.00089 -0.00090 1.98651 D1 -0.31088 -0.00035 0.00000 -0.00406 -0.00406 -0.31494 D2 -2.87280 0.00032 0.00000 0.00259 0.00259 -2.87020 D3 1.59396 -0.00008 0.00000 -0.00149 -0.00149 1.59247 D4 -3.09879 -0.00025 0.00000 -0.00209 -0.00209 -3.10087 D5 0.62248 0.00042 0.00000 0.00457 0.00456 0.62705 D6 -1.19395 0.00002 0.00000 0.00049 0.00049 -1.19346 D7 2.87234 -0.00027 0.00000 -0.00205 -0.00204 2.87030 D8 0.31036 0.00032 0.00000 0.00431 0.00431 0.31467 D9 -1.59453 0.00005 0.00000 0.00198 0.00198 -1.59255 D10 -0.62286 -0.00038 0.00000 -0.00408 -0.00408 -0.62694 D11 3.09835 0.00021 0.00000 0.00228 0.00227 3.10062 D12 1.19346 -0.00005 0.00000 -0.00006 -0.00006 1.19340 D13 0.95819 0.00031 0.00000 0.00117 0.00117 0.95937 D14 3.10563 0.00005 0.00000 -0.00129 -0.00129 3.10434 D15 -1.15826 0.00015 0.00000 -0.00059 -0.00059 -1.15885 D16 3.10564 0.00005 0.00000 -0.00130 -0.00130 3.10434 D17 -1.03010 -0.00021 0.00000 -0.00376 -0.00377 -1.03387 D18 0.98919 -0.00011 0.00000 -0.00306 -0.00306 0.98612 D19 -1.15827 0.00015 0.00000 -0.00058 -0.00058 -1.15886 D20 0.98916 -0.00011 0.00000 -0.00305 -0.00305 0.98612 D21 3.00846 -0.00002 0.00000 -0.00235 -0.00235 3.00611 D22 -0.95767 -0.00033 0.00000 -0.00154 -0.00154 -0.95921 D23 1.15865 -0.00014 0.00000 0.00045 0.00044 1.15910 D24 -3.10481 -0.00008 0.00000 0.00075 0.00075 -3.10406 D25 1.15866 -0.00014 0.00000 0.00044 0.00044 1.15910 D26 -3.00820 0.00005 0.00000 0.00242 0.00242 -3.00578 D27 -0.98848 0.00011 0.00000 0.00272 0.00272 -0.98576 D28 -3.10482 -0.00008 0.00000 0.00075 0.00075 -3.10407 D29 -0.98850 0.00011 0.00000 0.00274 0.00274 -0.98576 D30 1.03122 0.00017 0.00000 0.00304 0.00304 1.03426 D31 1.59387 -0.00008 0.00000 -0.00144 -0.00144 1.59243 D32 -0.31093 -0.00035 0.00000 -0.00404 -0.00403 -0.31496 D33 -2.87286 0.00032 0.00000 0.00263 0.00263 -2.87023 D34 -1.19398 0.00002 0.00000 0.00050 0.00050 -1.19348 D35 -3.09878 -0.00025 0.00000 -0.00210 -0.00209 -3.10087 D36 0.62248 0.00042 0.00000 0.00457 0.00457 0.62705 D37 -1.59445 0.00005 0.00000 0.00194 0.00194 -1.59251 D38 2.87242 -0.00027 0.00000 -0.00209 -0.00209 2.87032 D39 0.31039 0.00032 0.00000 0.00430 0.00429 0.31469 D40 1.19348 -0.00006 0.00000 -0.00006 -0.00006 1.19342 D41 -0.62284 -0.00038 0.00000 -0.00409 -0.00409 -0.62693 D42 3.09832 0.00021 0.00000 0.00230 0.00229 3.10061 Item Value Threshold Converged? Maximum Force 0.001471 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015517 0.001800 NO RMS Displacement 0.004929 0.001200 NO Predicted change in Energy=-4.121359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407568 -0.000688 -0.307672 2 1 0 -1.778093 -0.000881 -1.317795 3 6 0 -0.982394 -1.206289 0.235625 4 1 0 -1.294986 -2.125982 -0.226897 5 1 0 -0.851339 -1.278461 1.299432 6 6 0 -0.983447 1.205363 0.235467 7 1 0 -0.852323 1.277889 1.299230 8 1 0 -1.296686 2.124674 -0.227363 9 6 0 1.407536 0.000573 0.307724 10 1 0 1.778024 0.000768 1.317861 11 6 0 0.983435 -1.205435 -0.235508 12 1 0 1.296827 -2.124826 0.227073 13 1 0 0.852463 -1.277780 -1.299313 14 6 0 0.982359 1.206216 -0.235495 15 1 0 0.851186 1.278558 -1.299264 16 1 0 1.294770 2.125833 0.227285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.389035 2.121145 0.000000 4 H 2.129807 2.437110 1.075861 0.000000 5 H 2.127176 3.056298 1.074277 1.801331 0.000000 6 C 1.389042 2.121111 2.411652 3.377677 2.705338 7 H 2.127249 3.056325 2.705422 3.756508 2.556349 8 H 2.129767 2.436961 3.377639 4.250656 3.756429 9 C 2.881584 3.576387 2.678335 3.480185 2.778836 10 H 3.576361 4.426359 3.201269 4.043851 2.924092 11 C 2.678342 3.201301 2.021497 2.457374 2.393275 12 H 3.480182 4.043870 2.457362 2.631270 2.545761 13 H 2.778859 2.924147 2.393292 2.545793 3.107478 14 C 2.678354 3.201336 3.146806 4.036078 3.448488 15 H 2.778794 2.924110 3.448530 4.164964 4.023699 16 H 3.480072 4.043844 4.035911 4.999105 4.164673 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075854 1.801385 0.000000 9 C 2.678346 2.778773 3.480077 0.000000 10 H 3.201304 2.924057 4.043827 1.075936 0.000000 11 C 3.146806 3.448524 4.035918 1.389035 2.121144 12 H 4.036072 4.164952 4.999106 2.129808 2.437112 13 H 3.448495 4.023700 4.164686 2.127173 3.056297 14 C 2.021434 2.393026 2.457168 1.389042 2.121110 15 H 2.393039 3.107107 2.545238 2.127248 3.056325 16 H 2.457154 2.545208 2.631036 2.129769 2.436964 11 12 13 14 15 11 C 0.000000 12 H 1.075860 0.000000 13 H 1.074277 1.801333 0.000000 14 C 2.411651 3.377677 2.705332 0.000000 15 H 2.705418 3.756504 2.556339 1.074264 0.000000 16 H 3.377640 4.250659 3.756424 1.075854 1.801387 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 1.413856 0.000021 -0.277305 2 1 0 1.806054 0.000022 -1.279211 3 6 0 0.977608 1.205825 0.256683 4 1 0 1.300496 2.125368 -0.199017 5 1 0 0.823700 1.278087 1.317419 6 6 0 0.977602 -1.205827 0.256598 7 1 0 0.823563 -1.278263 1.317290 8 1 0 1.300334 -2.125289 -0.199359 9 6 0 -1.413851 0.000017 0.277309 10 1 0 -1.806012 0.000016 1.279231 11 6 0 -0.977616 1.205822 -0.256686 12 1 0 -1.300495 2.125364 0.199018 13 1 0 -0.823727 1.278078 -1.317425 14 6 0 -0.977602 -1.205830 -0.256601 15 1 0 -0.823577 -1.278261 -1.317296 16 1 0 -1.300315 -2.125295 0.199361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930300 4.0289156 2.4702911 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 231.7345778715 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000630 -0.000044 Ang= -0.07 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) = -231.619320426 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000321296 0.000014964 -0.000259652 2 1 0.000037586 -0.000003431 0.000046693 3 6 0.000061331 -0.000239489 0.000144467 4 1 -0.000058328 -0.000096073 -0.000016474 5 1 0.000076462 0.000020791 -0.000028821 6 6 0.000065489 0.000221741 0.000127442 7 1 0.000054730 -0.000022251 -0.000021373 8 1 -0.000069573 0.000103889 -0.000002559 9 6 -0.000321521 0.000014688 0.000260896 10 1 -0.000036697 -0.000003427 -0.000047473 11 6 -0.000061235 -0.000238647 -0.000144869 12 1 0.000058965 -0.000096158 0.000016406 13 1 -0.000077214 0.000020209 0.000028977 14 6 -0.000066568 0.000221035 -0.000127609 15 1 -0.000055071 -0.000021986 0.000021435 16 1 0.000070348 0.000104146 0.000002513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321521 RMS 0.000123514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260595 RMS 0.000087628 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 --- -0.04943 0.00827 0.01452 0.01952 0.02400 Eigenvalues --- 0.02403 0.03558 0.04526 0.06034 0.06156 Eigenvalues --- 0.06165 0.06228 0.07042 0.07113 0.07296 Eigenvalues --- 0.07734 0.07998 0.08006 0.08356 0.08555 Eigenvalues --- 0.09252 0.10470 0.11522 0.14744 0.15105 Eigenvalues --- 0.15450 0.16974 0.22075 0.36483 0.36494 Eigenvalues --- 0.36698 0.36698 0.36699 0.36708 0.36865 Eigenvalues --- 0.36866 0.36869 0.36895 0.44387 0.47939 Eigenvalues --- 0.48864 0.48894 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62259 0.61333 -0.11336 -0.11331 0.10832 A12 R3 R12 R11 R2 1 0.10829 0.09076 0.09076 -0.08946 -0.08946 RFO step: Lambda0=3.485931682D-10 Lambda=-4.05451439D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082899 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62490 0.00026 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00025 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82008 -0.00025 0.00000 -0.00148 -0.00148 3.81860 R7 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81996 -0.00022 0.00000 -0.00131 -0.00131 3.81865 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62490 0.00026 0.00000 0.00051 0.00051 2.62540 R12 2.62491 0.00025 0.00000 0.00046 0.00046 2.62537 R13 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R14 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R15 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R16 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 A1 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A4 2.07701 0.00006 0.00000 0.00005 0.00005 2.07706 A5 2.07484 -0.00002 0.00000 0.00017 0.00017 2.07501 A6 1.77842 -0.00008 0.00000 -0.00087 -0.00087 1.77755 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A8 1.75454 0.00001 0.00000 0.00049 0.00049 1.75503 A9 1.68322 0.00001 0.00000 -0.00005 -0.00005 1.68317 A10 2.07497 -0.00003 0.00000 0.00007 0.00007 2.07503 A11 2.07694 0.00006 0.00000 0.00014 0.00014 2.07708 A12 1.77848 -0.00008 0.00000 -0.00095 -0.00095 1.77754 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.68301 0.00003 0.00000 0.00011 0.00011 1.68312 A15 1.75438 0.00002 0.00000 0.00059 0.00059 1.75497 A16 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06261 A17 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10362 A19 1.77842 -0.00008 0.00000 -0.00087 -0.00087 1.77755 A20 1.75453 0.00001 0.00000 0.00049 0.00049 1.75502 A21 1.68324 0.00001 0.00000 -0.00006 -0.00006 1.68318 A22 2.07701 0.00006 0.00000 0.00005 0.00005 2.07706 A23 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07501 A24 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A25 1.77848 -0.00008 0.00000 -0.00094 -0.00094 1.77753 A26 1.68302 0.00003 0.00000 0.00010 0.00010 1.68313 A27 1.75436 0.00002 0.00000 0.00060 0.00060 1.75496 A28 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 A29 2.07695 0.00006 0.00000 0.00013 0.00013 2.07708 A30 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 D1 -0.31494 0.00002 0.00000 -0.00013 -0.00013 -0.31507 D2 -2.87020 -0.00003 0.00000 -0.00064 -0.00064 -2.87084 D3 1.59247 0.00001 0.00000 -0.00010 -0.00010 1.59237 D4 -3.10087 -0.00008 0.00000 -0.00137 -0.00137 -3.10225 D5 0.62705 -0.00013 0.00000 -0.00188 -0.00188 0.62517 D6 -1.19346 -0.00009 0.00000 -0.00134 -0.00134 -1.19480 D7 2.87030 0.00002 0.00000 0.00061 0.00061 2.87091 D8 0.31467 -0.00001 0.00000 0.00033 0.00033 0.31500 D9 -1.59255 -0.00001 0.00000 0.00018 0.00018 -1.59237 D10 -0.62694 0.00012 0.00000 0.00184 0.00184 -0.62510 D11 3.10062 0.00009 0.00000 0.00156 0.00156 3.10218 D12 1.19340 0.00009 0.00000 0.00141 0.00141 1.19481 D13 0.95937 -0.00008 0.00000 -0.00035 -0.00036 0.95901 D14 3.10434 -0.00004 0.00000 -0.00043 -0.00043 3.10391 D15 -1.15885 -0.00004 0.00000 -0.00030 -0.00030 -1.15915 D16 3.10434 -0.00004 0.00000 -0.00043 -0.00043 3.10391 D17 -1.03387 0.00000 0.00000 -0.00051 -0.00051 -1.03438 D18 0.98612 0.00000 0.00000 -0.00037 -0.00037 0.98575 D19 -1.15886 -0.00004 0.00000 -0.00029 -0.00029 -1.15915 D20 0.98612 0.00000 0.00000 -0.00037 -0.00037 0.98575 D21 3.00611 0.00000 0.00000 -0.00024 -0.00024 3.00587 D22 -0.95921 0.00008 0.00000 0.00015 0.00015 -0.95906 D23 1.15910 0.00004 0.00000 0.00001 0.00001 1.15911 D24 -3.10406 0.00004 0.00000 0.00012 0.00012 -3.10395 D25 1.15910 0.00004 0.00000 0.00001 0.00001 1.15911 D26 -3.00578 -0.00001 0.00000 -0.00013 -0.00013 -3.00592 D27 -0.98576 -0.00001 0.00000 -0.00002 -0.00002 -0.98578 D28 -3.10407 0.00004 0.00000 0.00012 0.00012 -3.10395 D29 -0.98576 -0.00001 0.00000 -0.00002 -0.00002 -0.98578 D30 1.03426 -0.00001 0.00000 0.00009 0.00009 1.03435 D31 1.59243 0.00001 0.00000 -0.00008 -0.00008 1.59236 D32 -0.31496 0.00002 0.00000 -0.00012 -0.00012 -0.31508 D33 -2.87023 -0.00003 0.00000 -0.00062 -0.00062 -2.87085 D34 -1.19348 -0.00009 0.00000 -0.00133 -0.00133 -1.19481 D35 -3.10087 -0.00009 0.00000 -0.00138 -0.00138 -3.10225 D36 0.62705 -0.00013 0.00000 -0.00188 -0.00188 0.62517 D37 -1.59251 -0.00001 0.00000 0.00016 0.00016 -1.59235 D38 2.87032 0.00002 0.00000 0.00059 0.00059 2.87092 D39 0.31469 -0.00001 0.00000 0.00032 0.00032 0.31501 D40 1.19342 0.00009 0.00000 0.00140 0.00140 1.19482 D41 -0.62693 0.00012 0.00000 0.00184 0.00184 -0.62509 D42 3.10061 0.00009 0.00000 0.00157 0.00157 3.10218 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003347 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-2.028071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406157 -0.000653 -0.307763 2 1 0 -1.776322 -0.000825 -1.317939 3 6 0 -0.981967 -1.206819 0.235734 4 1 0 -1.295237 -2.126418 -0.226846 5 1 0 -0.850649 -1.279113 1.299475 6 6 0 -0.983042 1.205897 0.235681 7 1 0 -0.851720 1.278348 1.299404 8 1 0 -1.297065 2.125208 -0.226957 9 6 0 1.406126 0.000608 0.307814 10 1 0 1.776276 0.000823 1.317996 11 6 0 0.983006 -1.205965 -0.235615 12 1 0 1.297081 -2.125260 0.227021 13 1 0 0.851761 -1.278436 -1.299353 14 6 0 0.981949 1.206750 -0.235706 15 1 0 0.850571 1.279019 -1.299435 16 1 0 1.295154 2.126367 0.226878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121160 0.000000 4 H 2.130195 2.437226 1.076002 0.000000 5 H 2.127501 3.056426 1.074251 1.801454 0.000000 6 C 1.389288 2.121134 2.412716 3.378716 2.706374 7 H 2.127494 3.056413 2.706365 3.757470 2.557461 8 H 2.130191 2.437201 3.378724 4.251627 3.757484 9 C 2.878867 3.573660 2.676950 3.479577 2.777429 10 H 3.573650 4.423698 3.199624 4.043003 2.922211 11 C 2.676954 3.199637 2.020715 2.457173 2.392518 12 H 3.479576 4.043010 2.457167 2.631750 2.545362 13 H 2.777440 2.922234 2.392525 2.545376 3.106783 14 C 2.676951 3.199613 3.147147 4.036788 3.448871 15 H 2.777372 2.922142 3.448816 4.165566 4.023993 16 H 3.479531 4.042941 4.036767 5.000217 4.165601 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676947 2.777362 3.479533 0.000000 10 H 3.199600 2.922119 4.042934 1.075862 0.000000 11 C 3.147148 3.448813 4.036770 1.389303 2.121159 12 H 4.036786 4.165561 5.000217 2.130195 2.437228 13 H 3.448875 4.023994 4.165607 2.127500 3.056426 14 C 2.020741 2.392495 2.457142 1.389287 2.121133 15 H 2.392502 3.106728 2.545307 2.127493 3.056413 16 H 2.457136 2.545293 2.631648 2.130192 2.437203 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801455 0.000000 14 C 2.412715 3.378715 2.706371 0.000000 15 H 2.706362 3.757467 2.557455 1.074245 0.000000 16 H 3.378723 4.251628 3.757481 1.076000 1.801467 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 1.412417 -0.000005 -0.277575 2 1 0 1.804150 -0.000025 -1.279585 3 6 0 0.977206 1.206364 0.256679 4 1 0 1.300724 2.125811 -0.199098 5 1 0 0.823149 1.278747 1.317359 6 6 0 0.977219 -1.206352 0.256699 7 1 0 0.823094 -1.278714 1.317364 8 1 0 1.300682 -2.125815 -0.199083 9 6 0 -1.412415 -0.000010 0.277578 10 1 0 -1.804133 -0.000032 1.279594 11 6 0 -0.977212 1.206360 -0.256680 12 1 0 -1.300727 2.125808 0.199098 13 1 0 -0.823164 1.278742 -1.317362 14 6 0 -0.977216 -1.206355 -0.256700 15 1 0 -0.823100 -1.278713 -1.317367 16 1 0 -1.300670 -2.125820 0.199083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896008 4.0334826 2.4711724 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 231.7453394765 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 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) = -231.619322328 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000021734 0.000003850 -0.000017935 2 1 0.000004996 -0.000001745 -0.000000472 3 6 0.000039192 0.000046951 -0.000008296 4 1 -0.000017595 0.000015122 0.000003179 5 1 0.000007714 0.000025314 -0.000007376 6 6 0.000028853 -0.000050853 -0.000010531 7 1 0.000005878 -0.000023662 -0.000003741 8 1 -0.000020560 -0.000015005 0.000005144 9 6 0.000021925 0.000003724 0.000018252 10 1 -0.000004736 -0.000001782 0.000000211 11 6 -0.000039413 0.000047041 0.000008203 12 1 0.000017879 0.000015111 -0.000003178 13 1 -0.000008059 0.000025210 0.000007501 14 6 -0.000029088 -0.000050782 0.000010368 15 1 -0.000006159 -0.000023548 0.000003812 16 1 0.000020909 -0.000014945 -0.000005141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050853 RMS 0.000021208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071463 RMS 0.000020371 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 --- -0.04936 0.00791 0.01150 0.02115 0.02402 Eigenvalues --- 0.02501 0.03557 0.04529 0.05149 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07106 0.07317 Eigenvalues --- 0.07738 0.07992 0.08000 0.08347 0.08549 Eigenvalues --- 0.09248 0.10265 0.11517 0.14752 0.15111 Eigenvalues --- 0.16407 0.16975 0.22075 0.36483 0.36491 Eigenvalues --- 0.36698 0.36698 0.36699 0.36757 0.36865 Eigenvalues --- 0.36866 0.36869 0.36890 0.44378 0.47937 Eigenvalues --- 0.48864 0.49771 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62426 -0.61191 0.11145 0.11141 -0.11044 A12 R3 R12 R11 R2 1 -0.11040 -0.09041 -0.09040 0.08990 0.08990 RFO step: Lambda0=1.929342373D-09 Lambda=-3.38503182D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040682 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00003 0.00000 -0.00028 -0.00028 3.81832 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81865 -0.00001 0.00000 -0.00047 -0.00047 3.81818 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R12 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00003 0.00000 -0.00051 -0.00051 2.10312 A4 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07695 A5 2.07501 0.00001 0.00000 -0.00012 -0.00012 2.07489 A6 1.77755 0.00001 0.00000 -0.00001 -0.00001 1.77754 A7 1.98643 0.00001 0.00000 0.00015 0.00015 1.98659 A8 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A9 1.68317 -0.00001 0.00000 -0.00012 -0.00012 1.68305 A10 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07486 A11 2.07708 -0.00003 0.00000 -0.00008 -0.00008 2.07700 A12 1.77754 0.00001 0.00000 -0.00003 -0.00003 1.77751 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68312 -0.00001 0.00000 -0.00003 -0.00003 1.68310 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A17 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A18 2.10362 -0.00003 0.00000 -0.00051 -0.00051 2.10312 A19 1.77755 0.00001 0.00000 -0.00001 -0.00001 1.77754 A20 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A21 1.68318 -0.00001 0.00000 -0.00012 -0.00012 1.68305 A22 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07695 A23 2.07501 0.00001 0.00000 -0.00012 -0.00012 2.07489 A24 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A25 1.77753 0.00001 0.00000 -0.00003 -0.00003 1.77751 A26 1.68313 -0.00001 0.00000 -0.00003 -0.00003 1.68310 A27 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A28 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A29 2.07708 -0.00003 0.00000 -0.00008 -0.00008 2.07700 A30 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 D1 -0.31507 -0.00001 0.00000 -0.00037 -0.00037 -0.31544 D2 -2.87084 0.00000 0.00000 -0.00027 -0.00027 -2.87111 D3 1.59237 0.00000 0.00000 -0.00008 -0.00008 1.59229 D4 -3.10225 -0.00001 0.00000 -0.00049 -0.00049 -3.10274 D5 0.62517 0.00000 0.00000 -0.00039 -0.00039 0.62477 D6 -1.19480 0.00001 0.00000 -0.00020 -0.00020 -1.19501 D7 2.87091 0.00000 0.00000 0.00033 0.00033 2.87124 D8 0.31500 0.00001 0.00000 0.00055 0.00055 0.31555 D9 -1.59237 -0.00001 0.00000 0.00022 0.00022 -1.59215 D10 -0.62510 0.00000 0.00000 0.00045 0.00045 -0.62465 D11 3.10218 0.00001 0.00000 0.00067 0.00067 3.10285 D12 1.19481 -0.00001 0.00000 0.00034 0.00034 1.19515 D13 0.95901 0.00003 0.00000 0.00044 0.00044 0.95946 D14 3.10391 0.00001 0.00000 0.00043 0.00043 3.10434 D15 -1.15915 0.00002 0.00000 0.00061 0.00061 -1.15854 D16 3.10391 0.00001 0.00000 0.00042 0.00042 3.10434 D17 -1.03438 -0.00001 0.00000 0.00041 0.00041 -1.03397 D18 0.98575 0.00001 0.00000 0.00059 0.00059 0.98634 D19 -1.15915 0.00002 0.00000 0.00061 0.00061 -1.15854 D20 0.98575 0.00001 0.00000 0.00059 0.00059 0.98634 D21 3.00587 0.00002 0.00000 0.00078 0.00078 3.00665 D22 -0.95906 -0.00003 0.00000 -0.00070 -0.00070 -0.95976 D23 1.15911 -0.00002 0.00000 -0.00090 -0.00090 1.15820 D24 -3.10395 -0.00001 0.00000 -0.00073 -0.00073 -3.10467 D25 1.15911 -0.00002 0.00000 -0.00090 -0.00090 1.15820 D26 -3.00592 -0.00002 0.00000 -0.00111 -0.00111 -3.00702 D27 -0.98578 -0.00001 0.00000 -0.00093 -0.00093 -0.98671 D28 -3.10395 -0.00001 0.00000 -0.00073 -0.00073 -3.10467 D29 -0.98578 -0.00001 0.00000 -0.00093 -0.00093 -0.98671 D30 1.03435 0.00001 0.00000 -0.00075 -0.00075 1.03360 D31 1.59236 0.00001 0.00000 -0.00007 -0.00007 1.59229 D32 -0.31508 -0.00001 0.00000 -0.00036 -0.00036 -0.31544 D33 -2.87085 0.00000 0.00000 -0.00026 -0.00026 -2.87111 D34 -1.19481 0.00001 0.00000 -0.00020 -0.00020 -1.19501 D35 -3.10225 -0.00001 0.00000 -0.00049 -0.00049 -3.10274 D36 0.62517 0.00000 0.00000 -0.00039 -0.00039 0.62477 D37 -1.59235 -0.00001 0.00000 0.00020 0.00020 -1.59215 D38 2.87092 0.00000 0.00000 0.00032 0.00032 2.87124 D39 0.31501 0.00001 0.00000 0.00054 0.00054 0.31555 D40 1.19482 -0.00001 0.00000 0.00033 0.00033 1.19515 D41 -0.62509 0.00000 0.00000 0.00045 0.00045 -0.62465 D42 3.10218 0.00001 0.00000 0.00067 0.00067 3.10285 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-1.682918D-07 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) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1791 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5288 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0068 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8896 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8462 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5558 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4384 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8906 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0078 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8453 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4357 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5523 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.179 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1779 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5288 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.846 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5554 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4389 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0069 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8895 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8144 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8452 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4361 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5519 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8905 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.008 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8162 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0523 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4872 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2363 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7457 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8194 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4571 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4911 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0483 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2359 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8153 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7419 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4577 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9474 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.8409 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -66.4144 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.841 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.2654 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.4793 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.4144 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.4792 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 172.2239 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9499 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.4119 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.843 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.4119 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.2263 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.4812 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.8431 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.4813 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.2638 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2355 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0526 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4877 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4576 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7456 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8193 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.235 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4915 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0486 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4582 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8152 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406157 -0.000653 -0.307763 2 1 0 -1.776322 -0.000825 -1.317939 3 6 0 -0.981967 -1.206819 0.235734 4 1 0 -1.295237 -2.126418 -0.226846 5 1 0 -0.850649 -1.279113 1.299475 6 6 0 -0.983042 1.205897 0.235681 7 1 0 -0.851720 1.278348 1.299404 8 1 0 -1.297065 2.125208 -0.226957 9 6 0 1.406126 0.000608 0.307814 10 1 0 1.776276 0.000823 1.317996 11 6 0 0.983006 -1.205965 -0.235615 12 1 0 1.297081 -2.125260 0.227021 13 1 0 0.851761 -1.278436 -1.299353 14 6 0 0.981949 1.206750 -0.235706 15 1 0 0.850571 1.279019 -1.299435 16 1 0 1.295154 2.126367 0.226878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121160 0.000000 4 H 2.130195 2.437226 1.076002 0.000000 5 H 2.127501 3.056426 1.074251 1.801454 0.000000 6 C 1.389288 2.121134 2.412716 3.378716 2.706374 7 H 2.127494 3.056413 2.706365 3.757470 2.557461 8 H 2.130191 2.437201 3.378724 4.251627 3.757484 9 C 2.878867 3.573660 2.676950 3.479577 2.777429 10 H 3.573650 4.423698 3.199624 4.043003 2.922211 11 C 2.676954 3.199637 2.020715 2.457173 2.392518 12 H 3.479576 4.043010 2.457167 2.631750 2.545362 13 H 2.777440 2.922234 2.392525 2.545376 3.106783 14 C 2.676951 3.199613 3.147147 4.036788 3.448871 15 H 2.777372 2.922142 3.448816 4.165566 4.023993 16 H 3.479531 4.042941 4.036767 5.000217 4.165601 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676947 2.777362 3.479533 0.000000 10 H 3.199600 2.922119 4.042934 1.075862 0.000000 11 C 3.147148 3.448813 4.036770 1.389303 2.121159 12 H 4.036786 4.165561 5.000217 2.130195 2.437228 13 H 3.448875 4.023994 4.165607 2.127500 3.056426 14 C 2.020741 2.392495 2.457142 1.389287 2.121133 15 H 2.392502 3.106728 2.545307 2.127493 3.056413 16 H 2.457136 2.545293 2.631648 2.130192 2.437203 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801455 0.000000 14 C 2.412715 3.378715 2.706371 0.000000 15 H 2.706362 3.757467 2.557455 1.074245 0.000000 16 H 3.378723 4.251628 3.757481 1.076000 1.801467 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 1.412417 -0.000005 -0.277575 2 1 0 1.804150 -0.000025 -1.279585 3 6 0 0.977206 1.206364 0.256679 4 1 0 1.300724 2.125811 -0.199098 5 1 0 0.823149 1.278747 1.317359 6 6 0 0.977219 -1.206352 0.256699 7 1 0 0.823094 -1.278714 1.317364 8 1 0 1.300682 -2.125815 -0.199083 9 6 0 -1.412415 -0.000010 0.277578 10 1 0 -1.804133 -0.000032 1.279594 11 6 0 -0.977212 1.206360 -0.256680 12 1 0 -1.300727 2.125808 0.199098 13 1 0 -0.823164 1.278742 -1.317362 14 6 0 -0.977216 -1.206355 -0.256700 15 1 0 -0.823100 -1.278713 -1.317367 16 1 0 -1.300670 -2.125820 0.199083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896008 4.0334826 2.4711724 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407693 0.438469 -0.044486 -0.049698 0.438495 2 H 0.407693 0.468773 -0.042396 -0.002380 0.002274 -0.042399 3 C 0.438469 -0.042396 5.372921 0.387630 0.397061 -0.112722 4 H -0.044486 -0.002380 0.387630 0.471786 -0.024086 0.003382 5 H -0.049698 0.002274 0.397061 -0.024086 0.474378 0.000558 6 C 0.438495 -0.042399 -0.112722 0.003382 0.000558 5.372946 7 H -0.049698 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044486 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052702 0.000010 -0.055775 0.001084 -0.006376 -0.055774 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055774 0.000219 0.093363 -0.010549 -0.020979 -0.018448 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 14 C -0.055773 0.000218 -0.018448 0.000187 0.000460 0.093314 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049698 -0.044486 -0.052702 0.000010 -0.055774 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055775 0.000219 0.093363 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 -0.000291 5 H 0.001850 -0.000042 -0.006376 0.000397 -0.020979 -0.000563 6 C 0.397064 0.387631 -0.055774 0.000218 -0.018448 0.000187 7 H 0.474369 -0.024085 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024085 0.471780 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303584 0.407693 0.438469 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468774 -0.042396 -0.002380 11 C 0.000460 0.000187 0.438469 -0.042396 5.372921 0.387630 12 H -0.000011 0.000000 -0.044485 -0.002380 0.387630 0.471786 13 H -0.000005 -0.000011 -0.049699 0.002274 0.397061 -0.024086 14 C -0.020979 -0.010548 0.438495 -0.042400 -0.112723 0.003382 15 H 0.000957 -0.000563 -0.049698 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044486 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055773 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020979 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093314 -0.020978 -0.010548 7 H -0.000005 -0.020979 0.000957 -0.000563 8 H -0.000011 -0.010548 -0.000563 -0.000291 9 C -0.049699 0.438495 -0.049698 -0.044486 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112723 0.000558 0.003382 12 H -0.024086 0.003382 -0.000042 -0.000062 13 H 0.474377 0.000558 0.001851 -0.000042 14 C 0.000558 5.372946 0.397064 0.387631 15 H 0.001851 0.397064 0.474368 -0.024085 16 H -0.000042 0.387631 -0.024085 0.471779 Mulliken charges: 1 1 C -0.225049 2 H 0.207328 3 C -0.433383 4 H 0.218416 5 H 0.223824 6 C -0.433385 7 H 0.223829 8 H 0.218420 9 C -0.225049 10 H 0.207327 11 C -0.433382 12 H 0.218416 13 H 0.223824 14 C -0.433385 15 H 0.223829 16 H 0.218420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008857 6 C 0.008864 9 C -0.017722 11 C 0.008858 14 C 0.008864 Electronic spatial extent (au): = 569.9648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6964 YYYY= -308.3043 ZZZZ= -86.4890 XXXY= -0.0001 XXXZ= -13.2319 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317453394765D+02 E-N=-1.001830680003D+03 KE= 2.312257371164D+02 1|1| IMPERIAL COLLEGE-CHWS-100|FTS|RHF|3-21G|C6H10|DAW11|25-Nov-2013|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Cha ir Optimisation 2.1||0,1|C,-1.4061573631,-0.0006526077,-0.3077627764|H ,-1.7763218072,-0.0008254879,-1.3179388949|C,-0.9819670579,-1.20681862 73,0.2357337784|H,-1.2952365572,-2.1264179034,-0.2268457655|H,-0.85064 94781,-1.2791129217,1.2994746807|C,-0.9830415996,1.2058971144,0.235681 0522|H,-0.851719719,1.2783481791,1.299404228|H,-1.2970654156,2.1252083 113,-0.2269565943|C,1.4061259909,0.0006078339,0.3078138717|H,1.7762758 694,0.00082255,1.3179956251|C,0.9830056668,-1.2059645128,-0.2356146188 |H,1.2970811587,-2.1252601097,0.2270214625|H,0.8517605985,-1.278436064 ,-1.2993525771|C,0.9819488791,1.2067501311,-0.2357061168|H,0.850571235 8,1.2790190569,-1.2994348916|H,1.2951540784,2.1263672079,0.2268779269| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=7.279e-009|RM SF=2.121e-005|Dipole=-0.0000011,0.0000367,-0.0000005|Quadrupole=-4.086 5897,2.4723295,1.6142602,-0.0028561,1.3841268,0.0005863|PG=C01 [X(C6H1 0)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 17:17:40 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21.chk" ---------------------- Chair Optimisation 2.1 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4061573631,-0.0006526077,-0.3077627764 H,0,-1.7763218072,-0.0008254879,-1.3179388949 C,0,-0.9819670579,-1.2068186273,0.2357337784 H,0,-1.2952365572,-2.1264179034,-0.2268457655 H,0,-0.8506494781,-1.2791129217,1.2994746807 C,0,-0.9830415996,1.2058971144,0.2356810522 H,0,-0.851719719,1.2783481791,1.299404228 H,0,-1.2970654156,2.1252083113,-0.2269565943 C,0,1.4061259909,0.0006078339,0.3078138717 H,0,1.7762758694,0.00082255,1.3179956251 C,0,0.9830056668,-1.2059645128,-0.2356146188 H,0,1.2970811587,-2.1252601097,0.2270214625 H,0,0.8517605985,-1.278436064,-1.2993525771 C,0,0.9819488791,1.2067501311,-0.2357061168 H,0,0.8505712358,1.2790190569,-1.2994348916 H,0,1.2951540784,2.1263672079,0.2268779269 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) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0207 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(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1791 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1779 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5288 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0068 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8896 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8462 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8143 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5558 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4384 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8906 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0078 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8453 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4357 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5523 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.179 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1779 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5288 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.846 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5554 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4389 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0069 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8895 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8144 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8452 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4361 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5519 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8905 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.008 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8162 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0523 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4872 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2363 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7457 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8194 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4571 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4911 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0483 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.2359 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8153 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7419 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.4577 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9474 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.8409 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -66.4144 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.841 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -59.2654 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.4793 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -66.4144 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.4792 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 172.2239 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.9499 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 66.4119 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.843 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 66.4119 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -172.2263 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.4812 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -177.8431 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.4813 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.2638 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2355 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0526 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4877 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4576 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7456 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8193 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.235 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4915 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0486 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4582 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.8152 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7418 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 -1.406157 -0.000653 -0.307763 2 1 0 -1.776322 -0.000825 -1.317939 3 6 0 -0.981967 -1.206819 0.235734 4 1 0 -1.295237 -2.126418 -0.226846 5 1 0 -0.850649 -1.279113 1.299475 6 6 0 -0.983042 1.205897 0.235681 7 1 0 -0.851720 1.278348 1.299404 8 1 0 -1.297065 2.125208 -0.226957 9 6 0 1.406126 0.000608 0.307814 10 1 0 1.776276 0.000823 1.317996 11 6 0 0.983006 -1.205965 -0.235615 12 1 0 1.297081 -2.125260 0.227021 13 1 0 0.851761 -1.278436 -1.299353 14 6 0 0.981949 1.206750 -0.235706 15 1 0 0.850571 1.279019 -1.299435 16 1 0 1.295154 2.126367 0.226878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121160 0.000000 4 H 2.130195 2.437226 1.076002 0.000000 5 H 2.127501 3.056426 1.074251 1.801454 0.000000 6 C 1.389288 2.121134 2.412716 3.378716 2.706374 7 H 2.127494 3.056413 2.706365 3.757470 2.557461 8 H 2.130191 2.437201 3.378724 4.251627 3.757484 9 C 2.878867 3.573660 2.676950 3.479577 2.777429 10 H 3.573650 4.423698 3.199624 4.043003 2.922211 11 C 2.676954 3.199637 2.020715 2.457173 2.392518 12 H 3.479576 4.043010 2.457167 2.631750 2.545362 13 H 2.777440 2.922234 2.392525 2.545376 3.106783 14 C 2.676951 3.199613 3.147147 4.036788 3.448871 15 H 2.777372 2.922142 3.448816 4.165566 4.023993 16 H 3.479531 4.042941 4.036767 5.000217 4.165601 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.676947 2.777362 3.479533 0.000000 10 H 3.199600 2.922119 4.042934 1.075862 0.000000 11 C 3.147148 3.448813 4.036770 1.389303 2.121159 12 H 4.036786 4.165561 5.000217 2.130195 2.437228 13 H 3.448875 4.023994 4.165607 2.127500 3.056426 14 C 2.020741 2.392495 2.457142 1.389287 2.121133 15 H 2.392502 3.106728 2.545307 2.127493 3.056413 16 H 2.457136 2.545293 2.631648 2.130192 2.437203 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074251 1.801455 0.000000 14 C 2.412715 3.378715 2.706371 0.000000 15 H 2.706362 3.757467 2.557455 1.074245 0.000000 16 H 3.378723 4.251628 3.757481 1.076000 1.801467 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 1.412417 -0.000005 -0.277575 2 1 0 1.804150 -0.000025 -1.279585 3 6 0 0.977206 1.206364 0.256679 4 1 0 1.300724 2.125811 -0.199098 5 1 0 0.823149 1.278747 1.317359 6 6 0 0.977219 -1.206352 0.256699 7 1 0 0.823094 -1.278714 1.317364 8 1 0 1.300682 -2.125815 -0.199083 9 6 0 -1.412415 -0.000010 0.277578 10 1 0 -1.804133 -0.000032 1.279594 11 6 0 -0.977212 1.206360 -0.256680 12 1 0 -1.300727 2.125808 0.199098 13 1 0 -0.823164 1.278742 -1.317362 14 6 0 -0.977216 -1.206355 -0.256700 15 1 0 -0.823100 -1.278713 -1.317367 16 1 0 -1.300670 -2.125820 0.199083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896008 4.0334826 2.4711724 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 231.7453394765 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT21.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) = -231.619322328 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -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= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.48D-12 8.63D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.38D-12 3.32D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.80D-14 7.93D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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= 2.86D-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 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.407693 0.438469 -0.044486 -0.049698 0.438495 2 H 0.407693 0.468773 -0.042396 -0.002380 0.002274 -0.042399 3 C 0.438469 -0.042396 5.372921 0.387630 0.397061 -0.112722 4 H -0.044486 -0.002380 0.387630 0.471786 -0.024086 0.003382 5 H -0.049698 0.002274 0.397061 -0.024086 0.474378 0.000558 6 C 0.438495 -0.042399 -0.112722 0.003382 0.000558 5.372946 7 H -0.049698 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044486 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052702 0.000010 -0.055775 0.001084 -0.006376 -0.055774 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055774 0.000219 0.093363 -0.010549 -0.020979 -0.018448 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 14 C -0.055773 0.000218 -0.018448 0.000187 0.000460 0.093313 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049698 -0.044486 -0.052702 0.000010 -0.055774 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055775 0.000219 0.093363 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 -0.000291 5 H 0.001850 -0.000042 -0.006376 0.000397 -0.020979 -0.000563 6 C 0.397064 0.387631 -0.055774 0.000218 -0.018448 0.000187 7 H 0.474369 -0.024085 -0.006377 0.000397 0.000460 -0.000011 8 H -0.024085 0.471780 0.001084 -0.000016 0.000187 0.000000 9 C -0.006377 0.001084 5.303584 0.407693 0.438469 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468774 -0.042396 -0.002380 11 C 0.000460 0.000187 0.438469 -0.042396 5.372921 0.387630 12 H -0.000011 0.000000 -0.044485 -0.002380 0.387630 0.471786 13 H -0.000005 -0.000011 -0.049699 0.002274 0.397061 -0.024086 14 C -0.020979 -0.010548 0.438495 -0.042400 -0.112723 0.003382 15 H 0.000957 -0.000563 -0.049698 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044486 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006375 -0.055773 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020979 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093313 -0.020978 -0.010548 7 H -0.000005 -0.020979 0.000957 -0.000563 8 H -0.000011 -0.010548 -0.000563 -0.000291 9 C -0.049699 0.438495 -0.049698 -0.044486 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112723 0.000558 0.003382 12 H -0.024086 0.003382 -0.000042 -0.000062 13 H 0.474377 0.000558 0.001851 -0.000042 14 C 0.000558 5.372946 0.397064 0.387631 15 H 0.001851 0.397064 0.474368 -0.024085 16 H -0.000042 0.387631 -0.024085 0.471779 Mulliken charges: 1 1 C -0.225049 2 H 0.207328 3 C -0.433383 4 H 0.218416 5 H 0.223824 6 C -0.433385 7 H 0.223829 8 H 0.218420 9 C -0.225049 10 H 0.207327 11 C -0.433382 12 H 0.218416 13 H 0.223824 14 C -0.433385 15 H 0.223829 16 H 0.218420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008857 6 C 0.008864 9 C -0.017722 11 C 0.008858 14 C 0.008864 APT charges: 1 1 C -0.212415 2 H 0.027392 3 C 0.084237 4 H 0.017987 5 H -0.009717 6 C 0.084223 7 H -0.009708 8 H 0.018000 9 C -0.212417 10 H 0.027393 11 C 0.084238 12 H 0.017987 13 H -0.009717 14 C 0.084223 15 H -0.009708 16 H 0.018001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092507 6 C 0.092515 9 C -0.185024 11 C 0.092509 14 C 0.092516 Electronic spatial extent (au): = 569.9648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6964 YYYY= -308.3043 ZZZZ= -86.4890 XXXY= -0.0001 XXXZ= -13.2319 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317453394765D+02 E-N=-1.001830679889D+03 KE= 2.312257370855D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.878 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 --- -817.8851 -0.0001 0.0005 0.0009 2.2072 5.6897 Low frequencies --- 8.2426 209.6310 395.8874 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397466 2.5533904 0.4529727 Diagonal vibrational hyperpolarizability: 0.0004173 0.0059070 -0.0001441 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 -- -817.8851 209.6310 395.8874 Red. masses -- 9.8847 2.2192 6.7691 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8314 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9661 Depolar (P) -- 0.2478 0.7463 0.3829 Depolar (U) -- 0.3972 0.8547 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 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 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 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 -- 419.1648 421.9370 496.9460 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2348 0.0000 3.8873 Depolar (P) -- 0.7500 0.7312 0.5427 Depolar (U) -- 0.8571 0.8447 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.26 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 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 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 -- 527.9396 574.7042 876.1773 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5303 Raman Activ -- 0.0000 36.1810 0.0001 Depolar (P) -- 0.7431 0.7495 0.7230 Depolar (U) -- 0.8526 0.8568 0.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 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 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 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 -- 876.6063 905.2722 909.6208 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0017 30.1262 0.0000 Raman Activ -- 9.7568 0.0000 0.7362 Depolar (P) -- 0.7227 0.3488 0.7500 Depolar (U) -- 0.8390 0.5172 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 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 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 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 13 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 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 -0.25 13 14 15 A A A Frequencies -- 1019.0837 1087.1316 1097.1581 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5094 0.0000 38.4067 Raman Activ -- 0.0000 36.3223 0.0000 Depolar (P) -- 0.2435 0.1277 0.7211 Depolar (U) -- 0.3917 0.2265 0.8379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -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 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 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 -0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3640 1135.2424 1137.1402 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3474 2.7743 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.5628 0.2093 Depolar (U) -- 0.8571 0.7203 0.3461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 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 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 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 -0.26 -0.09 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8660 1221.8332 1247.2801 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9702 12.5488 7.7200 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 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 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 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 -- 1267.0297 1367.9134 1391.3989 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2125 2.9451 0.0000 Raman Activ -- 0.0000 0.0000 23.8414 Depolar (P) -- 0.7478 0.5384 0.2107 Depolar (U) -- 0.8557 0.6999 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 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 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 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.19 -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 -- 1411.9854 1414.2532 1575.2771 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1235 0.0004 0.0000 Depolar (P) -- 0.7500 0.7500 0.1368 Depolar (U) -- 0.8571 0.8571 0.2407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.07 0.20 -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 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9838 1677.7039 1679.4366 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4857 Raman Activ -- 18.3050 0.0000 0.0000 Depolar (P) -- 0.7500 0.2117 0.7484 Depolar (U) -- 0.8571 0.3495 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 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 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 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 -- 1680.7081 1731.9567 3299.1171 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4459 6.8005 IR Inten -- 0.0000 0.0000 18.9766 Raman Activ -- 18.7659 3.3484 0.0303 Depolar (P) -- 0.7471 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 0.11 0.03 0.00 0.03 0.01 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.33 0.17 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.26 6 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.25 8 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.31 0.16 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 0.00 -0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.33 0.17 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.05 0.01 -0.26 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.25 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.31 0.16 34 35 36 A A A Frequencies -- 3299.6211 3303.9076 3305.9900 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0115 0.0014 42.1596 Raman Activ -- 48.6216 148.5583 0.0042 Depolar (P) -- 0.7500 0.2705 0.4245 Depolar (U) -- 0.8571 0.4258 0.5960 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 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.11 0.31 -0.16 0.10 0.30 -0.15 -0.11 -0.31 0.16 5 1 -0.05 0.01 0.31 -0.04 0.01 0.23 0.05 -0.02 -0.33 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.05 0.01 -0.33 -0.04 -0.01 0.23 -0.06 -0.02 0.33 8 1 -0.11 0.33 0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.11 -0.31 -0.16 -0.10 0.30 0.15 0.11 -0.31 -0.16 13 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 -0.05 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.05 -0.01 -0.33 0.04 -0.01 -0.23 0.06 -0.02 -0.33 16 1 -0.11 -0.33 0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.7659 3319.3607 3372.4049 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6182 0.0000 6.2184 Raman Activ -- 0.0001 320.6461 0.0023 Depolar (P) -- 0.2543 0.1409 0.5857 Depolar (U) -- 0.4055 0.2470 0.7387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 8 1 -0.02 0.07 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 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 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 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.0253 3378.4054 3382.9186 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0012 43.3157 Raman Activ -- 124.7316 93.3471 0.0025 Depolar (P) -- 0.6440 0.7500 0.7499 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.09 0.28 -0.14 0.10 0.28 -0.13 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.35 0.06 -0.03 -0.38 -0.06 0.03 0.36 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.37 8 1 0.10 -0.28 -0.14 -0.09 0.28 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 1 -0.09 0.28 0.14 0.10 -0.28 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.35 0.06 0.03 -0.38 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.03 0.35 -0.06 0.03 0.37 -0.06 0.03 0.37 16 1 -0.10 -0.28 0.14 -0.09 -0.28 0.13 -0.09 -0.27 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22401 447.43994 730.31782 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) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58960 4.03348 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.1 (Joules/Mol) 95.76866 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.56 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 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 0.818661D-57 -57.086896 -131.447436 Total V=0 0.129399D+14 13.111932 30.191340 Vib (Bot) 0.218281D-69 -69.660983 -160.400341 Vib (Bot) 1 0.947597D+00 -0.023376 -0.053826 Vib (Bot) 2 0.451571D+00 -0.345274 -0.795023 Vib (Bot) 3 0.419170D+00 -0.377609 -0.869478 Vib (Bot) 4 0.415534D+00 -0.381393 -0.878191 Vib (Bot) 5 0.331622D+00 -0.479357 -1.103760 Vib (Bot) 6 0.303511D+00 -0.517825 -1.192336 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322179 Vib (V=0) 0.345021D+01 0.537845 1.238434 Vib (V=0) 1 0.157142D+01 0.196292 0.451979 Vib (V=0) 2 0.117373D+01 0.069569 0.160189 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108290 11.762272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021733 0.000003868 -0.000017934 2 1 0.000004997 -0.000001746 -0.000000474 3 6 0.000039204 0.000046944 -0.000008296 4 1 -0.000017596 0.000015121 0.000003179 5 1 0.000007712 0.000025314 -0.000007375 6 6 0.000028831 -0.000050860 -0.000010528 7 1 0.000005879 -0.000023663 -0.000003744 8 1 -0.000020557 -0.000015006 0.000005144 9 6 0.000021923 0.000003742 0.000018251 10 1 -0.000004738 -0.000001783 0.000000212 11 6 -0.000039425 0.000047033 0.000008203 12 1 0.000017879 0.000015109 -0.000003177 13 1 -0.000008057 0.000025210 0.000007500 14 6 -0.000029066 -0.000050789 0.000010365 15 1 -0.000006160 -0.000023549 0.000003815 16 1 0.000020906 -0.000014946 -0.000005141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050860 RMS 0.000021208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071473 RMS 0.000020371 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R2 R3 1 0.55170 -0.55168 -0.14749 -0.14749 0.14748 R12 D42 D11 D35 D4 1 0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036740 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R3 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00003 0.00000 -0.00053 -0.00053 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81865 -0.00001 0.00000 -0.00058 -0.00058 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R12 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00023 0.00023 2.06283 A3 2.10363 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A4 2.07706 -0.00003 0.00000 0.00001 0.00001 2.07707 A5 2.07501 0.00001 0.00000 -0.00027 -0.00027 2.07474 A6 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A7 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A8 1.75503 0.00001 0.00000 0.00025 0.00025 1.75528 A9 1.68317 -0.00001 0.00000 -0.00001 -0.00001 1.68316 A10 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A11 2.07708 -0.00003 0.00000 0.00000 0.00000 2.07707 A12 1.77754 0.00001 0.00000 0.00009 0.00009 1.77762 A13 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 A14 1.68312 -0.00001 0.00000 0.00004 0.00004 1.68316 A15 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A17 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A18 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A19 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A20 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A21 1.68318 -0.00001 0.00000 -0.00002 -0.00002 1.68316 A22 2.07706 -0.00003 0.00000 0.00001 0.00001 2.07707 A23 2.07501 0.00001 0.00000 -0.00027 -0.00027 2.07474 A24 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A25 1.77753 0.00001 0.00000 0.00009 0.00009 1.77762 A26 1.68313 -0.00001 0.00000 0.00003 0.00003 1.68316 A27 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A28 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A29 2.07708 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A30 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 D1 -0.31507 -0.00001 0.00000 -0.00049 -0.00049 -0.31556 D2 -2.87084 0.00000 0.00000 -0.00019 -0.00019 -2.87103 D3 1.59237 0.00000 0.00000 -0.00013 -0.00013 1.59224 D4 -3.10225 -0.00001 0.00000 -0.00044 -0.00044 -3.10268 D5 0.62517 0.00000 0.00000 -0.00013 -0.00013 0.62503 D6 -1.19480 0.00001 0.00000 -0.00007 -0.00007 -1.19487 D7 2.87091 0.00000 0.00000 0.00012 0.00012 2.87103 D8 0.31500 0.00001 0.00000 0.00056 0.00056 0.31556 D9 -1.59237 -0.00001 0.00000 0.00012 0.00012 -1.59224 D10 -0.62510 0.00000 0.00000 0.00006 0.00006 -0.62503 D11 3.10218 0.00001 0.00000 0.00050 0.00050 3.10268 D12 1.19481 -0.00001 0.00000 0.00006 0.00006 1.19487 D13 0.95901 0.00003 0.00000 0.00049 0.00049 0.95950 D14 3.10391 0.00001 0.00000 0.00062 0.00062 3.10453 D15 -1.15915 0.00002 0.00000 0.00076 0.00076 -1.15839 D16 3.10391 0.00001 0.00000 0.00062 0.00062 3.10453 D17 -1.03438 -0.00001 0.00000 0.00076 0.00076 -1.03362 D18 0.98575 0.00001 0.00000 0.00089 0.00089 0.98664 D19 -1.15915 0.00002 0.00000 0.00076 0.00076 -1.15839 D20 0.98575 0.00001 0.00000 0.00089 0.00089 0.98664 D21 3.00587 0.00002 0.00000 0.00103 0.00103 3.00690 D22 -0.95906 -0.00003 0.00000 -0.00044 -0.00044 -0.95950 D23 1.15911 -0.00002 0.00000 -0.00071 -0.00071 1.15839 D24 -3.10395 -0.00001 0.00000 -0.00059 -0.00059 -3.10453 D25 1.15911 -0.00002 0.00000 -0.00071 -0.00071 1.15839 D26 -3.00592 -0.00002 0.00000 -0.00098 -0.00098 -3.00690 D27 -0.98578 -0.00001 0.00000 -0.00086 -0.00086 -0.98664 D28 -3.10395 -0.00001 0.00000 -0.00059 -0.00059 -3.10453 D29 -0.98578 -0.00001 0.00000 -0.00086 -0.00086 -0.98664 D30 1.03435 0.00001 0.00000 -0.00073 -0.00073 1.03362 D31 1.59236 0.00001 0.00000 -0.00011 -0.00011 1.59224 D32 -0.31508 -0.00001 0.00000 -0.00049 -0.00049 -0.31556 D33 -2.87085 0.00000 0.00000 -0.00018 -0.00018 -2.87103 D34 -1.19481 0.00001 0.00000 -0.00006 -0.00006 -1.19487 D35 -3.10225 -0.00001 0.00000 -0.00044 -0.00044 -3.10268 D36 0.62517 0.00000 0.00000 -0.00013 -0.00013 0.62503 D37 -1.59235 -0.00001 0.00000 0.00011 0.00011 -1.59224 D38 2.87092 0.00000 0.00000 0.00012 0.00012 2.87103 D39 0.31501 0.00001 0.00000 0.00056 0.00056 0.31556 D40 1.19482 -0.00001 0.00000 0.00005 0.00005 1.19487 D41 -0.62509 0.00000 0.00000 0.00006 0.00006 -0.62503 D42 3.10218 0.00001 0.00000 0.00050 0.00050 3.10268 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-1.495432D-07 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) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1791 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5288 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0068 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8896 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8462 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5558 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4384 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8906 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0078 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8453 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4357 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5523 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.179 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1779 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5288 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.846 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5554 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4389 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0069 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8895 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8144 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8452 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4361 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5519 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8905 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.008 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8162 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0523 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4872 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2363 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7457 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8194 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4571 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4911 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0483 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2359 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8153 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7419 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4577 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9474 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.8409 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -66.4144 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.841 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.2654 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.4793 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.4144 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.4792 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 172.2239 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9499 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.4119 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.843 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.4119 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.2263 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.4812 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.8431 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.4813 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.2638 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2355 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0526 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4877 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4576 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7456 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8193 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.235 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4915 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0486 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4582 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8152 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-100|Freq|RHF|3-21G|C6H10|DAW11|25-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cha ir Optimisation 2.1||0,1|C,-1.4061573631,-0.0006526077,-0.3077627764|H ,-1.7763218072,-0.0008254879,-1.3179388949|C,-0.9819670579,-1.20681862 73,0.2357337784|H,-1.2952365572,-2.1264179034,-0.2268457655|H,-0.85064 94781,-1.2791129217,1.2994746807|C,-0.9830415996,1.2058971144,0.235681 0522|H,-0.851719719,1.2783481791,1.299404228|H,-1.2970654156,2.1252083 113,-0.2269565943|C,1.4061259909,0.0006078339,0.3078138717|H,1.7762758 694,0.00082255,1.3179956251|C,0.9830056668,-1.2059645128,-0.2356146188 |H,1.2970811587,-2.1252601097,0.2270214625|H,0.8517605985,-1.278436064 ,-1.2993525771|C,0.9819488791,1.2067501311,-0.2357061168|H,0.850571235 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 17:17:50 2013.