Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3204. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\chair TS_differentiate.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=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=1,18=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=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06956 -1.20813 -0.25402 C -1.44019 -0.00004 0.30496 H -1.35781 -2.12961 0.21696 H -0.89534 -1.27434 -1.31067 C -1.0705 1.20801 -0.25327 H -1.80299 -0.00046 1.31788 H -1.35788 2.12923 0.21874 H -0.89532 1.27521 -1.30966 C 1.0704 1.20808 0.25327 C 1.44019 0.00006 -0.30495 H 1.35774 2.12932 -0.21873 H 0.89521 1.27527 1.30966 C 1.06966 -1.20806 0.25402 H 1.80301 -0.00034 -1.31787 H 1.35796 -2.12953 -0.21696 H 0.89543 -1.27429 1.31066 Add virtual bond connecting atoms C9 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.15D+00. The following ModRedundant input section has been read: B 5 9 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.073 estimate D2E/DX2 ! ! R4 R(1,13) 2.1987 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,5) 1.3812 estimate D2E/DX2 ! ! R6 R(2,6) 1.0759 estimate D2E/DX2 ! ! R7 R(5,7) 1.0743 estimate D2E/DX2 ! ! R8 R(5,8) 1.0729 estimate D2E/DX2 ! ! R9 R(5,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.3812 estimate D2E/DX2 ! ! R11 R(9,11) 1.0743 estimate D2E/DX2 ! ! R12 R(9,12) 1.0729 estimate D2E/DX2 ! ! R13 R(10,13) 1.3818 estimate D2E/DX2 ! ! R14 R(10,14) 1.0759 estimate D2E/DX2 ! ! R15 R(13,15) 1.0743 estimate D2E/DX2 ! ! R16 R(13,16) 1.073 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0425 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7284 estimate D2E/DX2 ! ! A3 A(2,1,13) 99.6406 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.9851 estimate D2E/DX2 ! ! A5 A(3,1,13) 99.1948 estimate D2E/DX2 ! ! A6 A(4,1,13) 93.9893 estimate D2E/DX2 ! ! A7 A(1,2,5) 121.9661 estimate D2E/DX2 ! ! A8 A(1,2,6) 118.0953 estimate D2E/DX2 ! ! A9 A(5,2,6) 118.1053 estimate D2E/DX2 ! ! A10 A(2,5,7) 120.0568 estimate D2E/DX2 ! ! A11 A(2,5,8) 119.7631 estimate D2E/DX2 ! ! A12 A(2,5,9) 99.6391 estimate D2E/DX2 ! ! A13 A(7,5,8) 114.9978 estimate D2E/DX2 ! ! A14 A(7,5,9) 99.157 estimate D2E/DX2 ! ! A15 A(8,5,9) 93.8883 estimate D2E/DX2 ! ! A16 A(5,9,10) 99.64 estimate D2E/DX2 ! ! A17 A(5,9,11) 99.1583 estimate D2E/DX2 ! ! A18 A(5,9,12) 93.888 estimate D2E/DX2 ! ! A19 A(10,9,11) 120.0565 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.763 estimate D2E/DX2 ! ! A21 A(11,9,12) 114.9973 estimate D2E/DX2 ! ! A22 A(9,10,13) 121.9662 estimate D2E/DX2 ! ! A23 A(9,10,14) 118.1051 estimate D2E/DX2 ! ! A24 A(13,10,14) 118.0957 estimate D2E/DX2 ! ! A25 A(1,13,10) 99.64 estimate D2E/DX2 ! ! A26 A(1,13,15) 99.194 estimate D2E/DX2 ! ! A27 A(1,13,16) 93.9883 estimate D2E/DX2 ! ! A28 A(10,13,15) 120.0431 estimate D2E/DX2 ! ! A29 A(10,13,16) 119.7288 estimate D2E/DX2 ! ! A30 A(15,13,16) 114.9851 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 178.7841 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 14.4998 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -28.0717 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 167.6439 estimate D2E/DX2 ! ! D5 D(13,1,2,5) 72.1969 estimate D2E/DX2 ! ! D6 D(13,1,2,6) -92.0874 estimate D2E/DX2 ! ! D7 D(2,1,13,10) -55.0427 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -177.8574 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 66.0258 estimate D2E/DX2 ! ! D10 D(3,1,13,10) -177.8571 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 59.3282 estimate D2E/DX2 ! ! D12 D(3,1,13,16) -56.7887 estimate D2E/DX2 ! ! D13 D(4,1,13,10) 66.0257 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -56.789 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -172.9058 estimate D2E/DX2 ! ! D16 D(1,2,5,7) -178.6869 estimate D2E/DX2 ! ! D17 D(1,2,5,8) 28.0164 estimate D2E/DX2 ! ! D18 D(1,2,5,9) -72.1412 estimate D2E/DX2 ! ! D19 D(6,2,5,7) -14.4041 estimate D2E/DX2 ! ! D20 D(6,2,5,8) -167.7008 estimate D2E/DX2 ! ! D21 D(6,2,5,9) 92.1416 estimate D2E/DX2 ! ! D22 D(2,5,9,10) 54.962 estimate D2E/DX2 ! ! D23 D(2,5,9,11) 177.78 estimate D2E/DX2 ! ! D24 D(2,5,9,12) -66.1176 estimate D2E/DX2 ! ! D25 D(7,5,9,10) 177.7796 estimate D2E/DX2 ! ! D26 D(7,5,9,11) -59.4024 estimate D2E/DX2 ! ! D27 D(7,5,9,12) 56.7 estimate D2E/DX2 ! ! D28 D(8,5,9,10) -66.1177 estimate D2E/DX2 ! ! D29 D(8,5,9,11) 56.7003 estimate D2E/DX2 ! ! D30 D(8,5,9,12) 172.8027 estimate D2E/DX2 ! ! D31 D(5,9,10,13) -72.1413 estimate D2E/DX2 ! ! D32 D(5,9,10,14) 92.1423 estimate D2E/DX2 ! ! D33 D(11,9,10,13) -178.689 estimate D2E/DX2 ! ! D34 D(11,9,10,14) -14.4055 estimate D2E/DX2 ! ! D35 D(12,9,10,13) 28.0167 estimate D2E/DX2 ! ! D36 D(12,9,10,14) -167.6998 estimate D2E/DX2 ! ! D37 D(9,10,13,1) 72.1961 estimate D2E/DX2 ! ! D38 D(9,10,13,15) 178.7822 estimate D2E/DX2 ! ! D39 D(9,10,13,16) -28.0712 estimate D2E/DX2 ! ! D40 D(14,10,13,1) -92.0888 estimate D2E/DX2 ! ! D41 D(14,10,13,15) 14.4973 estimate D2E/DX2 ! ! D42 D(14,10,13,16) 167.6439 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 -1.069560 -1.208131 -0.254016 2 6 0 -1.440186 -0.000038 0.304957 3 1 0 -1.357809 -2.129615 0.216955 4 1 0 -0.895341 -1.274345 -1.310668 5 6 0 -1.070497 1.208012 -0.253270 6 1 0 -1.802989 -0.000462 1.317883 7 1 0 -1.357883 2.129229 0.218738 8 1 0 -0.895321 1.275207 -1.309665 9 6 0 1.070396 1.208084 0.253266 10 6 0 1.440188 0.000056 -0.304955 11 1 0 1.357742 2.129320 -0.218729 12 1 0 0.895211 1.275267 1.309663 13 6 0 1.069659 -1.208058 0.254016 14 1 0 1.803009 -0.000337 -1.317874 15 1 0 1.357956 -2.129527 -0.216958 16 1 0 0.895428 -1.274288 1.310661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381775 0.000000 3 H 1.074260 2.132986 0.000000 4 H 1.072963 2.128605 1.810800 0.000000 5 C 2.416143 1.381185 3.382812 2.703861 0.000000 6 H 2.113586 1.075939 2.437933 3.058738 2.113167 7 H 3.382986 2.132600 4.258844 3.759966 1.074254 8 H 2.704019 2.128410 3.759957 2.549552 1.072927 9 C 3.267237 2.786620 4.127679 3.531638 2.200000 10 C 2.785884 2.944240 3.554811 2.844337 2.786641 11 H 4.126938 3.554830 5.069770 4.225358 2.597373 12 H 3.531669 2.844278 4.226504 4.070962 2.512228 13 C 2.198717 2.785899 2.596775 2.512739 3.267262 14 H 3.292752 3.626554 4.108564 2.983998 3.294014 15 H 2.596763 3.554816 2.750211 2.646674 4.127695 16 H 2.512721 2.844336 2.646669 3.174621 3.531650 6 7 8 9 10 6 H 0.000000 7 H 2.437586 0.000000 8 H 3.058627 1.810892 0.000000 9 C 3.293985 2.597352 2.512230 0.000000 10 C 3.626541 3.554832 2.844302 1.381191 0.000000 11 H 4.109424 2.750635 2.644984 1.074255 2.132603 12 H 2.984600 2.644957 3.172835 1.072930 2.128416 13 C 3.292751 4.126947 3.531692 2.416142 1.381767 14 H 4.466591 4.109436 2.984638 2.113169 1.075939 15 H 4.108555 5.069774 4.226521 3.382816 2.132986 16 H 2.983980 4.225356 4.070972 2.703861 2.128598 11 12 13 14 15 11 H 0.000000 12 H 1.810890 0.000000 13 C 3.382983 2.704021 0.000000 14 H 2.437585 3.058629 2.113582 0.000000 15 H 4.258847 3.759964 1.074261 2.437938 0.000000 16 H 3.759961 2.549555 1.072959 3.058733 1.810797 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 1.069560 1.208131 -0.254016 2 6 0 1.440186 0.000038 0.304957 3 1 0 1.357809 2.129615 0.216955 4 1 0 0.895341 1.274345 -1.310668 5 6 0 1.070497 -1.208012 -0.253270 6 1 0 1.802989 0.000462 1.317883 7 1 0 1.357883 -2.129229 0.218738 8 1 0 0.895321 -1.275207 -1.309665 9 6 0 -1.070396 -1.208084 0.253266 10 6 0 -1.440188 -0.000056 -0.304955 11 1 0 -1.357742 -2.129320 -0.218729 12 1 0 -0.895211 -1.275267 1.309663 13 6 0 -1.069659 1.208058 0.254016 14 1 0 -1.803009 0.000337 -1.317874 15 1 0 -1.357956 2.129527 -0.216957 16 1 0 -0.895428 1.274288 1.310661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611287 3.6651917 2.3305227 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 227.7263802017 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) = -231.615212649 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -- -11.17056 -11.16989 -11.16967 -11.16939 -11.15291 Alpha occ. eigenvalues -- -11.15289 -1.08955 -1.03938 -0.94008 -0.87939 Alpha occ. eigenvalues -- -0.75814 -0.74723 -0.65312 -0.63688 -0.60330 Alpha occ. eigenvalues -- -0.57876 -0.52964 -0.51244 -0.50420 -0.49622 Alpha occ. eigenvalues -- -0.47971 -0.30260 -0.30072 Alpha virt. eigenvalues -- 0.15823 0.16881 0.28184 0.28803 0.31317 Alpha virt. eigenvalues -- 0.31970 0.32716 0.32982 0.37700 0.38168 Alpha virt. eigenvalues -- 0.38740 0.38751 0.41743 0.53949 0.53992 Alpha virt. eigenvalues -- 0.58231 0.58619 0.87532 0.88078 0.88573 Alpha virt. eigenvalues -- 0.93223 0.98205 0.99642 1.06229 1.07146 Alpha virt. eigenvalues -- 1.07224 1.08347 1.11655 1.13227 1.18327 Alpha virt. eigenvalues -- 1.24310 1.29995 1.30319 1.31630 1.33881 Alpha virt. eigenvalues -- 1.34734 1.38118 1.40397 1.41089 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51058 1.60777 1.64778 1.65622 Alpha virt. eigenvalues -- 1.75768 1.86371 1.97279 2.23407 2.26194 Alpha virt. eigenvalues -- 2.66272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304209 0.440866 0.389662 0.397043 -0.105993 -0.040890 2 C 0.440866 5.272782 -0.046035 -0.051684 0.441797 0.405868 3 H 0.389662 -0.046035 0.470931 -0.023633 0.003063 -0.002135 4 H 0.397043 -0.051684 -0.023633 0.469871 0.000589 0.002196 5 C -0.105993 0.441797 0.003063 0.000589 5.304291 -0.040919 6 H -0.040890 0.405868 -0.002135 0.002196 -0.040919 0.464265 7 H 0.003062 -0.046082 -0.000058 -0.000016 0.389715 -0.002137 8 H 0.000581 -0.051678 -0.000016 0.001815 0.397121 0.002197 9 C -0.016850 -0.036304 0.000124 0.000323 0.095727 0.000131 10 C -0.036414 -0.038529 0.000513 -0.003743 -0.036301 0.000026 11 H 0.000123 0.000512 0.000000 -0.000005 -0.006556 -0.000007 12 H 0.000322 -0.003754 -0.000005 0.000002 -0.011860 0.000266 13 C 0.097076 -0.036412 -0.006623 -0.011887 -0.016849 0.000132 14 H 0.000132 0.000026 -0.000007 0.000267 0.000131 0.000003 15 H -0.006623 0.000513 -0.000046 -0.000245 0.000124 -0.000007 16 H -0.011888 -0.003743 -0.000245 0.000525 0.000323 0.000267 7 8 9 10 11 12 1 C 0.003062 0.000581 -0.016850 -0.036414 0.000123 0.000322 2 C -0.046082 -0.051678 -0.036304 -0.038529 0.000512 -0.003754 3 H -0.000058 -0.000016 0.000124 0.000513 0.000000 -0.000005 4 H -0.000016 0.001815 0.000323 -0.003743 -0.000005 0.000002 5 C 0.389715 0.397121 0.095727 -0.036301 -0.006556 -0.011860 6 H -0.002137 0.002197 0.000131 0.000026 -0.000007 0.000266 7 H 0.470883 -0.023628 -0.006556 0.000512 -0.000048 -0.000248 8 H -0.023628 0.469728 -0.011860 -0.003754 -0.000248 0.000525 9 C -0.006556 -0.011860 5.304292 0.441799 0.389715 0.397121 10 C 0.000512 -0.003754 0.441799 5.272781 -0.046081 -0.051678 11 H -0.000048 -0.000248 0.389715 -0.046081 0.470885 -0.023629 12 H -0.000248 0.000525 0.397121 -0.051678 -0.023629 0.469732 13 C 0.000123 0.000322 -0.105993 0.440865 0.003062 0.000581 14 H -0.000007 0.000266 -0.040918 0.405868 -0.002137 0.002197 15 H 0.000000 -0.000005 0.003063 -0.046035 -0.000058 -0.000016 16 H -0.000005 0.000002 0.000589 -0.051684 -0.000016 0.001815 13 14 15 16 1 C 0.097076 0.000132 -0.006623 -0.011888 2 C -0.036412 0.000026 0.000513 -0.003743 3 H -0.006623 -0.000007 -0.000046 -0.000245 4 H -0.011887 0.000267 -0.000245 0.000525 5 C -0.016849 0.000131 0.000124 0.000323 6 H 0.000132 0.000003 -0.000007 0.000267 7 H 0.000123 -0.000007 0.000000 -0.000005 8 H 0.000322 0.000266 -0.000005 0.000002 9 C -0.105993 -0.040918 0.003063 0.000589 10 C 0.440865 0.405868 -0.046035 -0.051684 11 H 0.003062 -0.002137 -0.000058 -0.000016 12 H 0.000581 0.002197 -0.000016 0.001815 13 C 5.304205 -0.040890 0.389662 0.397044 14 H -0.040890 0.464264 -0.002135 0.002196 15 H 0.389662 -0.002135 0.470929 -0.023633 16 H 0.397044 0.002196 -0.023633 0.469869 Mulliken charges: 1 1 C -0.414417 2 C -0.248143 3 H 0.214512 4 H 0.218583 5 C -0.414403 6 H 0.210744 7 H 0.214491 8 H 0.218633 9 C -0.414402 10 C -0.248144 11 H 0.214489 12 H 0.218630 13 C -0.414417 14 H 0.210745 15 H 0.214513 16 H 0.218586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018678 2 C -0.037399 5 C 0.018720 9 C 0.018717 10 C -0.037399 13 C 0.018682 Electronic spatial extent (au): = 594.5819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9802 YY= -35.6186 ZZ= -36.6105 XY= -0.0003 XZ= 1.9024 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2438 YY= 3.1179 ZZ= 2.1259 XY= -0.0003 XZ= 1.9024 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0082 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0173 XXZ= -0.0001 XZZ= 0.0001 YZZ= -0.0036 YYZ= 0.0000 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.7769 YYYY= -307.7573 ZZZZ= -87.1004 XXXY= -0.0021 XXXZ= 13.5450 YYYX= -0.0006 YYYZ= 0.0003 ZZZX= 2.5910 ZZZY= 0.0001 XXYY= -116.3854 XXZZ= -78.7313 YYZZ= -68.7788 XXYZ= 0.0002 YYXZ= 4.1245 ZZXY= -0.0001 N-N= 2.277263802017D+02 E-N=-9.937244573882D+02 KE= 2.311146168540D+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 0.011117106 0.000180434 0.002656604 2 6 0.000077526 -0.000025118 -0.000069954 3 1 -0.000000575 0.000021553 0.000034276 4 1 0.000028733 -0.000020768 0.000024840 5 6 0.010736148 -0.000143370 0.002527199 6 1 -0.000031441 -0.000002478 0.000028844 7 1 -0.000002394 -0.000018516 0.000022916 8 1 0.000011601 0.000008293 0.000017585 9 6 -0.010731535 -0.000146996 -0.002525775 10 6 -0.000076192 -0.000014555 0.000069073 11 1 0.000000878 -0.000018630 -0.000023818 12 1 -0.000011685 0.000007701 -0.000019358 13 6 -0.011123033 0.000173412 -0.002657293 14 1 0.000031026 -0.000002840 -0.000029269 15 1 0.000002074 0.000022636 -0.000033951 16 1 -0.000028238 -0.000020759 -0.000021920 ------------------------------------------------------------------- Cartesian Forces: Max 0.011123033 RMS 0.003242839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011464548 RMS 0.001700802 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071895 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068363 -1.208092 -0.253727 2 6 0 -1.439557 -0.000069 0.305045 3 1 0 -1.356333 -2.129618 0.217333 4 1 0 -0.894097 -1.274325 -1.310369 5 6 0 -1.070384 1.208051 -0.253349 6 1 0 -1.802405 -0.000542 1.317955 7 1 0 -1.358091 2.129226 0.218545 8 1 0 -0.895162 1.275227 -1.309737 9 6 0 1.070283 1.208122 0.253345 10 6 0 1.439558 0.000025 -0.305043 11 1 0 1.357951 2.129316 -0.218536 12 1 0 0.895051 1.275287 1.309736 13 6 0 1.068462 -1.208019 0.253727 14 1 0 1.802424 -0.000416 -1.317946 15 1 0 1.356480 -2.129530 -0.217335 16 1 0 0.894183 -1.274268 1.310363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381784 0.000000 3 H 1.074260 2.132978 0.000000 4 H 1.072963 2.128572 1.810818 0.000000 5 C 2.416143 1.381176 3.382801 2.703805 0.000000 6 H 2.113569 1.075939 2.437891 3.058698 2.113184 7 H 3.382997 2.132608 4.258844 3.759924 1.074254 8 H 2.704076 2.128443 3.759999 2.549552 1.072927 9 C 3.266347 2.785982 4.126775 3.530798 2.199817 10 C 2.784214 2.943044 3.553205 2.842639 2.786003 11 H 4.126322 3.554500 5.069107 4.224760 2.597451 12 H 3.530805 2.843648 4.225572 4.070200 2.512109 13 C 2.196254 2.784229 2.594282 2.510464 3.266372 14 H 3.291271 3.625540 4.107107 2.982302 3.293446 15 H 2.594270 3.553210 2.747415 2.644086 4.126792 16 H 2.510447 2.842637 2.644081 3.172724 3.530811 6 7 8 9 10 6 H 0.000000 7 H 2.437627 0.000000 8 H 3.058667 1.810874 0.000000 9 C 3.293417 2.597430 2.512112 0.000000 10 C 3.625527 3.554502 2.843672 1.381181 0.000000 11 H 4.109130 2.750986 2.645129 1.074255 2.132610 12 H 2.983970 2.645101 3.172775 1.072930 2.128448 13 C 3.291270 4.126330 3.530828 2.416142 1.381776 14 H 4.465732 4.109141 2.984008 2.113186 1.075939 15 H 4.107098 5.069111 4.225589 3.382806 2.132979 16 H 2.982285 4.224757 4.070209 2.703804 2.128565 11 12 13 14 15 11 H 0.000000 12 H 1.810871 0.000000 13 C 3.382993 2.704078 0.000000 14 H 2.437626 3.058669 2.113566 0.000000 15 H 4.258847 3.760006 1.074261 2.437896 0.000000 16 H 3.759920 2.549555 1.072959 3.058693 1.810815 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 1.068363 1.208102 -0.253727 2 6 0 1.439557 0.000080 0.305045 3 1 0 1.356333 2.129628 0.217333 4 1 0 0.894096 1.274335 -1.310369 5 6 0 1.070384 -1.208041 -0.253349 6 1 0 1.802405 0.000552 1.317955 7 1 0 1.358092 -2.129215 0.218545 8 1 0 0.895162 -1.275217 -1.309737 9 6 0 -1.070283 -1.208113 0.253345 10 6 0 -1.439558 -0.000015 -0.305043 11 1 0 -1.357950 -2.129307 -0.218536 12 1 0 -0.895051 -1.275277 1.309736 13 6 0 -1.068462 1.208029 0.253727 14 1 0 -1.802424 0.000426 -1.317946 15 1 0 -1.356480 2.129540 -0.217335 16 1 0 -0.894184 1.274278 1.310363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611949 3.6686214 2.3318919 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 227.7657816752 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\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\chair TS_differentiate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 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) = -231.615269778 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 0.011307257 0.000052041 0.002594471 2 6 -0.000055348 0.000252864 -0.000075655 3 1 -0.000043695 0.000020377 0.000014470 4 1 -0.000054540 -0.000032867 0.000006400 5 6 0.010535935 -0.000283729 0.002568579 6 1 -0.000028725 0.000005616 0.000030447 7 1 0.000013643 -0.000018508 0.000035328 8 1 0.000026279 0.000004228 0.000023719 9 6 -0.010531314 -0.000287339 -0.002567153 10 6 0.000056668 0.000263439 0.000074775 11 1 -0.000015158 -0.000018623 -0.000036231 12 1 -0.000026362 0.000003635 -0.000025492 13 6 -0.011313184 0.000045003 -0.002595163 14 1 0.000028311 0.000005254 -0.000030872 15 1 0.000045195 0.000021462 -0.000014145 16 1 0.000055039 -0.000032853 -0.000003479 ------------------------------------------------------------------- Cartesian Forces: Max 0.011313184 RMS 0.003242789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011386851 RMS 0.001683211 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071907 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 -1.069447 -1.208170 -0.254095 2 6 0 -1.439556 -0.000006 0.305045 3 1 0 -1.358018 -2.129611 0.216762 4 1 0 -0.895182 -1.274365 -1.310741 5 6 0 -1.069300 1.207973 -0.252981 6 1 0 -1.802404 -0.000383 1.317955 7 1 0 -1.356406 2.129232 0.219114 8 1 0 -0.894076 1.275187 -1.309367 9 6 0 1.069199 1.208045 0.252978 10 6 0 1.439558 0.000087 -0.305043 11 1 0 1.356266 2.129323 -0.219105 12 1 0 0.893966 1.275248 1.309365 13 6 0 1.069546 -1.208097 0.254096 14 1 0 1.802424 -0.000257 -1.317946 15 1 0 1.358164 -2.129524 -0.216764 16 1 0 0.895268 -1.274307 1.310734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381766 0.000000 3 H 1.074260 2.132993 0.000000 4 H 1.072963 2.128637 1.810781 0.000000 5 C 2.416143 1.381194 3.382823 2.703918 0.000000 6 H 2.113603 1.075939 2.437974 3.058778 2.113151 7 H 3.382975 2.132593 4.258844 3.760007 1.074254 8 H 2.703963 2.128378 3.759916 2.549552 1.072927 9 C 3.266347 2.784951 4.127062 3.530773 2.197537 10 C 2.785245 2.943044 3.554480 2.843706 2.784972 11 H 4.126035 3.553223 5.069106 4.224425 2.594879 12 H 3.530830 2.842579 4.225905 4.070200 2.509953 13 C 2.198534 2.785260 2.596853 2.512620 3.266372 14 H 3.292184 3.625539 4.108268 2.983367 3.292532 15 H 2.596841 3.554485 2.750561 2.646818 4.127079 16 H 2.512603 2.843705 2.646813 3.174561 3.530786 6 7 8 9 10 6 H 0.000000 7 H 2.437544 0.000000 8 H 3.058588 1.810911 0.000000 9 C 3.292503 2.594859 2.509956 0.000000 10 C 3.625526 3.553226 2.842604 1.381200 0.000000 11 H 4.107967 2.747840 2.642396 1.074255 2.132596 12 H 2.982904 2.642368 3.170939 1.072930 2.128384 13 C 3.292183 4.126043 3.530854 2.416142 1.381758 14 H 4.465732 4.107978 2.982942 2.113152 1.075939 15 H 4.108259 5.069110 4.225923 3.382827 2.132993 16 H 2.983349 4.224423 4.070209 2.703918 2.128630 11 12 13 14 15 11 H 0.000000 12 H 1.810908 0.000000 13 C 3.382972 2.703964 0.000000 14 H 2.437543 3.058590 2.113599 0.000000 15 H 4.258847 3.759923 1.074261 2.437979 0.000000 16 H 3.760003 2.549556 1.072959 3.058773 1.810778 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 1.069447 1.208160 -0.254095 2 6 0 1.439556 -0.000003 0.305045 3 1 0 1.358017 2.129602 0.216762 4 1 0 0.895181 1.274355 -1.310741 5 6 0 1.069300 -1.207983 -0.252981 6 1 0 1.802404 0.000373 1.317955 7 1 0 1.356407 -2.129242 0.219114 8 1 0 0.894076 -1.275197 -1.309367 9 6 0 -1.069199 -1.208055 0.252978 10 6 0 -1.439558 -0.000098 -0.305043 11 1 0 -1.356265 -2.129333 -0.219105 12 1 0 -0.893966 -1.275258 1.309365 13 6 0 -1.069546 1.208087 0.254096 14 1 0 -1.802424 0.000247 -1.317946 15 1 0 -1.358164 2.129513 -0.216764 16 1 0 -0.895268 1.274297 1.310734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611932 3.6686232 2.3318928 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 227.7657802103 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\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\chair TS_differentiate.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) = -231.615267902 A.U. after 9 cycles NFock= 9 Conv=0.15D-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 0.010917019 0.000320586 0.002697923 2 6 -0.000055415 -0.000302654 -0.000075950 3 1 0.000015501 0.000021561 0.000046751 4 1 0.000043388 -0.000016679 0.000030961 5 6 0.010925161 -0.000015264 0.002464859 6 1 -0.000028705 -0.000010551 0.000030435 7 1 -0.000045265 -0.000017333 0.000003212 8 1 -0.000071792 0.000020356 -0.000000847 9 6 -0.010920551 -0.000018906 -0.002463437 10 6 0.000056762 -0.000292077 0.000075070 11 1 0.000043746 -0.000017445 -0.000004114 12 1 0.000071709 0.000019769 -0.000000926 13 6 -0.010922954 0.000313579 -0.002698610 14 1 0.000028291 -0.000010913 -0.000030861 15 1 -0.000014001 0.000022643 -0.000046425 16 1 -0.000042894 -0.000016672 -0.000028041 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925161 RMS 0.003241150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011302405 RMS 0.001683078 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 --- -0.04999 0.00790 0.01523 0.01791 0.02375 Eigenvalues --- 0.02412 0.03564 0.04669 0.06017 0.06104 Eigenvalues --- 0.06214 0.06345 0.06740 0.07183 0.07290 Eigenvalues --- 0.07919 0.07988 0.07998 0.08309 0.08370 Eigenvalues --- 0.08962 0.09374 0.11171 0.13944 0.15169 Eigenvalues --- 0.15471 0.16911 0.22055 0.36489 0.36490 Eigenvalues --- 0.36697 0.36697 0.36698 0.36698 0.36858 Eigenvalues --- 0.36859 0.36862 0.36863 0.44524 0.48126 Eigenvalues --- 0.48833 0.48855 Eigenvectors required to have negative eigenvalues: R9 R4 A3 A25 A16 1 -0.62126 0.61047 -0.11282 -0.11282 0.11099 A12 R1 R13 R10 R5 1 0.11099 -0.09037 -0.09037 0.08965 0.08965 RFO step: Lambda0=3.635040883D-07 Lambda=-6.90809937D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.03286852 RMS(Int)= 0.00113683 Iteration 2 RMS(Cart)= 0.00150280 RMS(Int)= 0.00018852 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61118 -0.00018 0.00000 0.00143 0.00144 2.61261 R2 2.03006 0.00000 0.00000 0.00056 0.00056 2.03062 R3 2.02761 -0.00002 0.00000 0.00010 0.00010 2.02770 R4 4.15497 -0.01146 0.00000 -0.20770 -0.20770 3.94727 R5 2.61006 -0.00014 0.00000 0.00347 0.00346 2.61353 R6 2.03323 0.00004 0.00000 0.00020 0.00020 2.03343 R7 2.03005 -0.00001 0.00000 0.00057 0.00057 2.03062 R8 2.02754 -0.00001 0.00000 0.00017 0.00017 2.02771 R9 4.15740 -0.01109 0.00000 -0.20677 -0.20678 3.95062 R10 2.61007 -0.00015 0.00000 0.00346 0.00346 2.61353 R11 2.03005 -0.00001 0.00000 0.00057 0.00057 2.03062 R12 2.02754 -0.00002 0.00000 0.00017 0.00017 2.02771 R13 2.61116 -0.00017 0.00000 0.00144 0.00145 2.61261 R14 2.03323 0.00004 0.00000 0.00020 0.00020 2.03343 R15 2.03006 0.00000 0.00000 0.00056 0.00056 2.03062 R16 2.02760 -0.00002 0.00000 0.00010 0.00010 2.02770 A1 2.09514 -0.00003 0.00000 -0.00765 -0.00789 2.08725 A2 2.08966 0.00002 0.00000 -0.00534 -0.00589 2.08377 A3 1.73906 0.00005 0.00000 0.01924 0.01946 1.75852 A4 2.00687 0.00001 0.00000 -0.00612 -0.00639 2.00048 A5 1.73128 -0.00002 0.00000 0.00782 0.00777 1.73904 A6 1.64042 -0.00004 0.00000 0.01520 0.01521 1.65563 A7 2.12871 -0.00004 0.00000 -0.01500 -0.01557 2.11314 A8 2.06115 0.00001 0.00000 0.00280 0.00274 2.06389 A9 2.06133 0.00002 0.00000 0.00300 0.00293 2.06426 A10 2.09539 -0.00003 0.00000 -0.00755 -0.00780 2.08758 A11 2.09026 0.00003 0.00000 -0.00623 -0.00683 2.08343 A12 1.73903 -0.00003 0.00000 0.01909 0.01930 1.75833 A13 2.00709 0.00001 0.00000 -0.00656 -0.00689 2.00020 A14 1.73062 0.00003 0.00000 0.00865 0.00860 1.73921 A15 1.63866 -0.00001 0.00000 0.01750 0.01753 1.65619 A16 1.73905 -0.00003 0.00000 0.01908 0.01929 1.75834 A17 1.73064 0.00003 0.00000 0.00864 0.00859 1.73923 A18 1.63866 -0.00001 0.00000 0.01750 0.01753 1.65618 A19 2.09538 -0.00003 0.00000 -0.00754 -0.00780 2.08758 A20 2.09026 0.00003 0.00000 -0.00623 -0.00683 2.08343 A21 2.00708 0.00001 0.00000 -0.00655 -0.00688 2.00020 A22 2.12871 -0.00004 0.00000 -0.01500 -0.01557 2.11314 A23 2.06132 0.00002 0.00000 0.00300 0.00293 2.06425 A24 2.06116 0.00001 0.00000 0.00280 0.00274 2.06390 A25 1.73905 0.00005 0.00000 0.01924 0.01947 1.75852 A26 1.73126 -0.00002 0.00000 0.00783 0.00777 1.73903 A27 1.64041 -0.00004 0.00000 0.01521 0.01521 1.65562 A28 2.09515 -0.00003 0.00000 -0.00766 -0.00790 2.08725 A29 2.08966 0.00002 0.00000 -0.00534 -0.00589 2.08377 A30 2.00687 0.00001 0.00000 -0.00612 -0.00639 2.00048 D1 3.12037 0.00000 0.00000 -0.01208 -0.01206 3.10831 D2 0.25307 0.00000 0.00000 0.02593 0.02586 0.27892 D3 -0.48994 0.00001 0.00000 -0.05971 -0.05957 -0.54952 D4 2.92594 0.00001 0.00000 -0.02170 -0.02166 2.90428 D5 1.26007 0.00000 0.00000 -0.03143 -0.03132 1.22875 D6 -1.60723 0.00000 0.00000 0.00658 0.00659 -1.60064 D7 -0.96068 -0.00002 0.00000 -0.00422 -0.00409 -0.96477 D8 -3.10420 0.00000 0.00000 -0.00433 -0.00429 -3.10849 D9 1.15237 0.00000 0.00000 -0.00255 -0.00241 1.14995 D10 -3.10419 0.00000 0.00000 -0.00433 -0.00430 -3.10849 D11 1.03547 0.00002 0.00000 -0.00444 -0.00450 1.03097 D12 -0.99115 0.00002 0.00000 -0.00266 -0.00262 -0.99377 D13 1.15237 0.00000 0.00000 -0.00255 -0.00241 1.14995 D14 -0.99116 0.00002 0.00000 -0.00266 -0.00261 -0.99377 D15 -3.01778 0.00002 0.00000 -0.00088 -0.00073 -3.01851 D16 -3.11868 0.00002 0.00000 0.01158 0.01158 -3.10710 D17 0.48898 0.00000 0.00000 0.06256 0.06241 0.55138 D18 -1.25910 0.00002 0.00000 0.03188 0.03178 -1.22733 D19 -0.25140 0.00002 0.00000 -0.02646 -0.02637 -0.27777 D20 -2.92693 0.00000 0.00000 0.02452 0.02445 -2.90248 D21 1.60817 0.00002 0.00000 -0.00616 -0.00618 1.60200 D22 0.95927 0.00004 0.00000 0.00273 0.00260 0.96187 D23 3.10285 0.00001 0.00000 0.00315 0.00310 3.10595 D24 -1.15397 0.00002 0.00000 0.00148 0.00135 -1.15262 D25 3.10284 0.00001 0.00000 0.00315 0.00310 3.10594 D26 -1.03677 -0.00002 0.00000 0.00356 0.00361 -1.03316 D27 0.98960 -0.00001 0.00000 0.00190 0.00185 0.99146 D28 -1.15397 0.00002 0.00000 0.00148 0.00135 -1.15262 D29 0.98961 -0.00001 0.00000 0.00190 0.00185 0.99146 D30 3.01598 0.00000 0.00000 0.00024 0.00010 3.01608 D31 -1.25910 0.00002 0.00000 0.03188 0.03178 -1.22732 D32 1.60819 0.00002 0.00000 -0.00616 -0.00618 1.60201 D33 -3.11871 0.00002 0.00000 0.01160 0.01159 -3.10712 D34 -0.25142 0.00002 0.00000 -0.02644 -0.02636 -0.27778 D35 0.48898 0.00000 0.00000 0.06256 0.06240 0.55139 D36 -2.92691 0.00000 0.00000 0.02452 0.02445 -2.90247 D37 1.26006 0.00000 0.00000 -0.03142 -0.03132 1.22874 D38 3.12034 0.00000 0.00000 -0.01206 -0.01204 3.10830 D39 -0.48993 0.00001 0.00000 -0.05972 -0.05958 -0.54951 D40 -1.60725 0.00000 0.00000 0.00659 0.00660 -1.60065 D41 0.25303 0.00000 0.00000 0.02595 0.02588 0.27890 D42 2.92594 0.00001 0.00000 -0.02171 -0.02166 2.90428 Item Value Threshold Converged? Maximum Force 0.011465 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.101754 0.001800 NO RMS Displacement 0.034337 0.001200 NO Predicted change in Energy=-3.475659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015724 -1.203764 -0.242888 2 6 0 -1.413235 -0.000519 0.309916 3 1 0 -1.312147 -2.125493 0.223179 4 1 0 -0.855974 -1.269513 -1.301905 5 6 0 -1.016954 1.204130 -0.241920 6 1 0 -1.781317 -0.001414 1.321049 7 1 0 -1.313310 2.125240 0.225415 8 1 0 -0.859042 1.271187 -1.301133 9 6 0 1.016863 1.204201 0.241919 10 6 0 1.413236 -0.000421 -0.309914 11 1 0 1.313169 2.125332 -0.225408 12 1 0 0.858942 1.271247 1.301132 13 6 0 1.015813 -1.203693 0.242887 14 1 0 1.781330 -0.001286 -1.321043 15 1 0 1.312292 -2.125403 -0.223182 16 1 0 0.856058 -1.269457 1.301902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382536 0.000000 3 H 1.074556 2.129145 0.000000 4 H 1.073015 2.125759 1.807395 0.000000 5 C 2.407894 1.383018 3.374885 2.695995 0.000000 6 H 2.116052 1.076047 2.436627 3.056832 2.116710 7 H 3.374927 2.129783 4.250734 3.750495 1.074557 8 H 2.696260 2.125993 3.750503 2.540702 1.073017 9 C 3.188219 2.713181 4.063435 3.465569 2.090577 10 C 2.711526 2.893636 3.496832 2.782797 2.713188 11 H 4.062871 3.498441 5.016276 4.170012 2.505665 12 H 3.467571 2.786160 4.172943 4.021467 2.429918 13 C 2.088808 2.711530 2.503897 2.427818 3.188227 14 H 3.229843 3.586819 4.057891 2.926455 3.232326 15 H 2.503889 3.496830 2.662126 2.568573 4.063438 16 H 2.427809 2.782792 2.568570 3.116226 3.465572 6 7 8 9 10 6 H 0.000000 7 H 2.437643 0.000000 8 H 3.057114 1.807239 0.000000 9 C 3.232312 2.505652 2.429921 0.000000 10 C 3.586811 3.498437 2.786171 1.383020 0.000000 11 H 4.060840 2.664889 2.570067 1.074557 2.129784 12 H 2.931046 2.570049 3.118213 1.073018 2.125994 13 C 3.229836 4.062870 3.467580 2.407894 1.382533 14 H 4.435438 4.060843 2.931066 2.116709 1.076047 15 H 4.057880 5.016273 4.172948 3.374886 2.129146 16 H 2.926439 4.170006 4.021471 2.695998 2.125758 11 12 13 14 15 11 H 0.000000 12 H 1.807238 0.000000 13 C 3.374926 2.696259 0.000000 14 H 2.437641 3.057113 2.116053 0.000000 15 H 4.250735 3.750505 1.074556 2.436631 0.000000 16 H 3.750495 2.540705 1.073013 3.056833 1.807394 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 1.012070 1.203743 -0.257788 2 6 0 1.417636 0.000490 0.289115 3 1 0 1.315330 2.125466 0.203873 4 1 0 0.836777 1.269496 -1.314343 5 6 0 1.013264 -1.204150 -0.256838 6 1 0 1.800537 0.001377 1.294731 7 1 0 1.316435 -2.125267 0.206092 8 1 0 0.839802 -1.271205 -1.313616 9 6 0 -1.013224 -1.204178 0.256836 10 6 0 -1.417638 0.000452 -0.289113 11 1 0 -1.316384 -2.125303 -0.206086 12 1 0 -0.839757 -1.271227 1.313614 13 6 0 -1.012108 1.203715 0.257788 14 1 0 -1.800550 0.001325 -1.294725 15 1 0 -1.315385 2.125432 -0.203875 16 1 0 -0.836808 1.269476 1.314340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5957764 3.9026324 2.4283820 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 230.6108107280 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\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\chair TS_differentiate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 -0.006602 0.000011 Ang= 0.76 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) = -231.618548016 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 0.006385302 -0.001805284 0.000866587 2 6 -0.002885806 0.000469798 0.000754701 3 1 -0.000485398 -0.000441434 -0.000246695 4 1 -0.001014767 -0.000302078 -0.000442733 5 6 0.006250545 0.001354206 0.001092139 6 1 0.000109933 0.000035784 -0.000088862 7 1 -0.000493310 0.000406784 -0.000202537 8 1 -0.000879837 0.000282506 -0.000425132 9 6 -0.006248470 0.001352806 -0.001091182 10 6 0.002886417 0.000473466 -0.000754942 11 1 0.000492266 0.000406724 0.000202044 12 1 0.000879720 0.000282358 0.000424557 13 6 -0.006387937 -0.001808150 -0.000867185 14 1 -0.000110298 0.000035353 0.000088745 15 1 0.000486358 -0.000441034 0.000246857 16 1 0.001015283 -0.000301805 0.000443637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387937 RMS 0.002034298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003619395 RMS 0.000815839 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 --- -0.04983 0.00816 0.01446 0.01862 0.02386 Eigenvalues --- 0.02436 0.03560 0.04605 0.06027 0.06150 Eigenvalues --- 0.06264 0.06329 0.06900 0.07164 0.07306 Eigenvalues --- 0.07841 0.08002 0.08005 0.08431 0.08452 Eigenvalues --- 0.09093 0.09406 0.11328 0.14191 0.14965 Eigenvalues --- 0.15306 0.16923 0.22067 0.36489 0.36490 Eigenvalues --- 0.36697 0.36697 0.36698 0.36701 0.36858 Eigenvalues --- 0.36860 0.36862 0.36864 0.44391 0.47980 Eigenvalues --- 0.48833 0.48983 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A3 A12 1 0.62269 -0.61053 0.11232 0.11232 -0.11071 A16 R1 R13 R10 R5 1 -0.11071 0.09037 0.09037 -0.08985 -0.08985 RFO step: Lambda0=8.195430480D-10 Lambda=-1.58383336D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01973756 RMS(Int)= 0.00036181 Iteration 2 RMS(Cart)= 0.00026192 RMS(Int)= 0.00025957 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00025957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61261 0.00280 0.00000 0.01164 0.01164 2.62425 R2 2.03062 0.00041 0.00000 0.00239 0.00239 2.03300 R3 2.02770 0.00030 0.00000 0.00159 0.00159 2.02929 R4 3.94727 -0.00348 0.00000 -0.14490 -0.14490 3.80238 R5 2.61353 0.00226 0.00000 0.01096 0.01096 2.62448 R6 2.03343 -0.00012 0.00000 -0.00053 -0.00053 2.03290 R7 2.03062 0.00040 0.00000 0.00236 0.00236 2.03298 R8 2.02771 0.00031 0.00000 0.00165 0.00165 2.02936 R9 3.95062 -0.00362 0.00000 -0.14478 -0.14478 3.80584 R10 2.61353 0.00226 0.00000 0.01096 0.01096 2.62449 R11 2.03062 0.00040 0.00000 0.00236 0.00236 2.03298 R12 2.02771 0.00031 0.00000 0.00165 0.00165 2.02936 R13 2.61261 0.00280 0.00000 0.01164 0.01164 2.62425 R14 2.03343 -0.00012 0.00000 -0.00053 -0.00053 2.03290 R15 2.03062 0.00041 0.00000 0.00239 0.00239 2.03300 R16 2.02770 0.00031 0.00000 0.00159 0.00159 2.02929 A1 2.08725 0.00010 0.00000 -0.00631 -0.00671 2.08054 A2 2.08377 -0.00025 0.00000 -0.00887 -0.00967 2.07410 A3 1.75852 -0.00002 0.00000 0.01958 0.01970 1.77822 A4 2.00048 -0.00026 0.00000 -0.01281 -0.01335 1.98713 A5 1.73904 0.00024 0.00000 0.01231 0.01229 1.75133 A6 1.65563 0.00062 0.00000 0.02438 0.02445 1.68008 A7 2.11314 0.00017 0.00000 -0.00813 -0.00879 2.10435 A8 2.06389 -0.00008 0.00000 -0.00125 -0.00133 2.06256 A9 2.06426 -0.00015 0.00000 -0.00206 -0.00214 2.06212 A10 2.08758 0.00002 0.00000 -0.00699 -0.00738 2.08020 A11 2.08343 -0.00019 0.00000 -0.00863 -0.00942 2.07401 A12 1.75833 0.00008 0.00000 0.01925 0.01936 1.77769 A13 2.00020 -0.00022 0.00000 -0.01235 -0.01289 1.98731 A14 1.73921 0.00023 0.00000 0.01268 0.01267 1.75188 A15 1.65619 0.00049 0.00000 0.02429 0.02435 1.68054 A16 1.75834 0.00008 0.00000 0.01924 0.01936 1.77769 A17 1.73923 0.00023 0.00000 0.01267 0.01265 1.75188 A18 1.65618 0.00049 0.00000 0.02429 0.02436 1.68054 A19 2.08758 0.00002 0.00000 -0.00699 -0.00738 2.08020 A20 2.08343 -0.00019 0.00000 -0.00863 -0.00942 2.07401 A21 2.00020 -0.00022 0.00000 -0.01234 -0.01289 1.98731 A22 2.11314 0.00017 0.00000 -0.00813 -0.00879 2.10435 A23 2.06425 -0.00015 0.00000 -0.00206 -0.00213 2.06212 A24 2.06390 -0.00008 0.00000 -0.00125 -0.00133 2.06256 A25 1.75852 -0.00002 0.00000 0.01959 0.01970 1.77822 A26 1.73903 0.00024 0.00000 0.01232 0.01230 1.75133 A27 1.65562 0.00062 0.00000 0.02439 0.02446 1.68008 A28 2.08725 0.00010 0.00000 -0.00632 -0.00672 2.08054 A29 2.08377 -0.00025 0.00000 -0.00887 -0.00967 2.07410 A30 2.00048 -0.00026 0.00000 -0.01281 -0.01335 1.98713 D1 3.10831 0.00020 0.00000 -0.00940 -0.00947 3.09885 D2 0.27892 0.00044 0.00000 0.03236 0.03222 0.31115 D3 -0.54952 -0.00076 0.00000 -0.07305 -0.07282 -0.62234 D4 2.90428 -0.00052 0.00000 -0.03130 -0.03113 2.87315 D5 1.22875 -0.00011 0.00000 -0.03477 -0.03473 1.19402 D6 -1.60064 0.00013 0.00000 0.00698 0.00696 -1.59368 D7 -0.96477 0.00024 0.00000 0.00627 0.00636 -0.95841 D8 -3.10849 0.00007 0.00000 0.00253 0.00256 -3.10593 D9 1.14995 0.00015 0.00000 0.00791 0.00804 1.15799 D10 -3.10849 0.00007 0.00000 0.00252 0.00256 -3.10593 D11 1.03097 -0.00011 0.00000 -0.00122 -0.00125 1.02972 D12 -0.99377 -0.00003 0.00000 0.00416 0.00423 -0.98953 D13 1.14995 0.00015 0.00000 0.00791 0.00804 1.15799 D14 -0.99377 -0.00003 0.00000 0.00416 0.00424 -0.98953 D15 -3.01851 0.00006 0.00000 0.00955 0.00972 -3.00879 D16 -3.10710 -0.00020 0.00000 0.00871 0.00877 -3.09833 D17 0.55138 0.00070 0.00000 0.07210 0.07186 0.62324 D18 -1.22733 0.00014 0.00000 0.03406 0.03401 -1.19332 D19 -0.27777 -0.00043 0.00000 -0.03291 -0.03276 -0.31054 D20 -2.90248 0.00047 0.00000 0.03048 0.03032 -2.87216 D21 1.60200 -0.00009 0.00000 -0.00756 -0.00753 1.59447 D22 0.96187 -0.00015 0.00000 -0.00436 -0.00446 0.95741 D23 3.10595 -0.00003 0.00000 -0.00132 -0.00136 3.10459 D24 -1.15262 -0.00011 0.00000 -0.00616 -0.00629 -1.15891 D25 3.10594 -0.00003 0.00000 -0.00132 -0.00136 3.10459 D26 -1.03316 0.00010 0.00000 0.00172 0.00175 -1.03142 D27 0.99146 0.00002 0.00000 -0.00312 -0.00319 0.98827 D28 -1.15262 -0.00011 0.00000 -0.00616 -0.00629 -1.15891 D29 0.99146 0.00002 0.00000 -0.00312 -0.00319 0.98827 D30 3.01608 -0.00006 0.00000 -0.00796 -0.00813 3.00795 D31 -1.22732 0.00014 0.00000 0.03406 0.03401 -1.19332 D32 1.60201 -0.00009 0.00000 -0.00757 -0.00753 1.59448 D33 -3.10712 -0.00020 0.00000 0.00873 0.00879 -3.09833 D34 -0.27778 -0.00043 0.00000 -0.03290 -0.03275 -0.31054 D35 0.55139 0.00070 0.00000 0.07209 0.07185 0.62324 D36 -2.90247 0.00047 0.00000 0.03047 0.03031 -2.87215 D37 1.22874 -0.00011 0.00000 -0.03476 -0.03472 1.19402 D38 3.10830 0.00020 0.00000 -0.00938 -0.00945 3.09885 D39 -0.54951 -0.00076 0.00000 -0.07306 -0.07283 -0.62234 D40 -1.60065 0.00013 0.00000 0.00700 0.00697 -1.59368 D41 0.27890 0.00044 0.00000 0.03238 0.03224 0.31114 D42 2.90428 -0.00052 0.00000 -0.03130 -0.03114 2.87314 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.070931 0.001800 NO RMS Displacement 0.019710 0.001200 NO Predicted change in Energy=-8.540572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978358 -1.206068 -0.234312 2 6 0 -1.402443 -0.000221 0.308418 3 1 0 -1.287553 -2.127213 0.227508 4 1 0 -0.844192 -1.276890 -1.297398 5 6 0 -0.979419 1.206209 -0.234161 6 1 0 -1.773647 -0.000230 1.318111 7 1 0 -1.289240 2.126785 0.228339 8 1 0 -0.846150 1.277488 -1.297365 9 6 0 0.979335 1.206277 0.234164 10 6 0 1.402443 -0.000123 -0.308417 11 1 0 1.289093 2.126876 -0.228335 12 1 0 0.846059 1.277546 1.297367 13 6 0 0.978441 -1.206000 0.234310 14 1 0 1.773651 -0.000105 -1.318109 15 1 0 1.287702 -2.127122 -0.227511 16 1 0 0.844281 -1.276833 1.297396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388694 0.000000 3 H 1.075819 2.131628 0.000000 4 H 1.073856 2.126070 1.801376 0.000000 5 C 2.412277 1.388818 3.379317 2.704540 0.000000 6 H 2.120507 1.075766 2.439213 3.055263 2.120340 7 H 3.379142 2.131521 4.253998 3.756453 1.075805 8 H 2.704738 2.126156 3.756602 2.554378 1.073892 9 C 3.141885 2.670958 4.031251 3.440502 2.013963 10 C 2.669833 2.871910 3.470995 2.766873 2.670958 11 H 4.031114 3.472320 4.994413 4.156852 2.448226 12 H 3.441348 2.768839 4.158038 4.014337 2.383913 13 C 2.012131 2.669832 2.446101 2.381837 3.141884 14 H 3.194137 3.568355 4.035404 2.912681 3.195236 15 H 2.446101 3.470995 2.615144 2.532296 4.031250 16 H 2.381837 2.766872 2.532296 3.095787 3.440500 6 7 8 9 10 6 H 0.000000 7 H 2.438533 0.000000 8 H 3.055082 1.801501 0.000000 9 C 3.195233 2.448224 2.383914 0.000000 10 C 3.568353 3.472319 2.768840 1.388818 0.000000 11 H 4.036886 2.618464 2.534472 1.075805 2.131521 12 H 2.914790 2.534468 3.097774 1.073892 2.126157 13 C 3.194135 4.031113 3.441347 2.412277 1.388693 14 H 4.419613 4.036888 2.914795 2.120341 1.075766 15 H 4.035403 4.994412 4.158038 3.379317 2.131628 16 H 2.912678 4.156850 4.014336 2.704540 2.126069 11 12 13 14 15 11 H 0.000000 12 H 1.801501 0.000000 13 C 3.379142 2.704739 0.000000 14 H 2.438535 3.055083 2.120505 0.000000 15 H 4.253998 3.756603 1.075819 2.439211 0.000000 16 H 3.756453 2.554379 1.073856 3.055262 1.801376 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 0.972694 1.206047 -0.256988 2 6 0 1.409232 0.000183 0.275738 3 1 0 1.292575 2.127179 0.197521 4 1 0 0.813859 1.276875 -1.316668 5 6 0 0.973666 -1.206230 -0.256863 6 1 0 1.803804 0.000176 1.276531 7 1 0 1.294117 -2.126819 0.198311 8 1 0 0.815718 -1.277503 -1.316682 9 6 0 -0.973675 -1.206223 0.256862 10 6 0 -1.409232 0.000194 -0.275738 11 1 0 -1.294134 -2.126809 -0.198312 12 1 0 -0.815726 -1.277499 1.316681 13 6 0 -0.972685 1.206054 0.256988 14 1 0 -1.803808 0.000192 -1.276529 15 1 0 -1.292559 2.127188 -0.197520 16 1 0 -0.813849 1.276880 1.316668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923219 4.0584617 2.4802415 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 232.0596030559 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\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\chair TS_differentiate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 -0.004296 0.000009 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) = -231.619284671 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 0.000446015 -0.000150313 -0.000617662 2 6 -0.001529994 0.000304734 0.000780496 3 1 -0.000558360 0.000123776 0.000011966 4 1 -0.000500675 -0.000179638 -0.000376095 5 6 0.000180796 -0.000160532 -0.000505333 6 1 0.000031823 -0.000030904 0.000140176 7 1 -0.000489769 -0.000095860 0.000016077 8 1 -0.000366471 0.000188744 -0.000321590 9 6 -0.000180735 -0.000160924 0.000505136 10 6 0.001530082 0.000305522 -0.000780446 11 1 0.000489720 -0.000095857 -0.000016125 12 1 0.000366569 0.000188654 0.000321513 13 6 -0.000445979 -0.000150840 0.000617847 14 1 -0.000031911 -0.000030694 -0.000140287 15 1 0.000558321 0.000123818 -0.000011933 16 1 0.000500569 -0.000179685 0.000376260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530082 RMS 0.000467980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488457 RMS 0.000325519 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 --- -0.04951 0.00832 0.01436 0.01975 0.02399 Eigenvalues --- 0.02480 0.03551 0.04525 0.06022 0.06159 Eigenvalues --- 0.06217 0.06404 0.07043 0.07095 0.07286 Eigenvalues --- 0.07744 0.08007 0.08016 0.08450 0.08553 Eigenvalues --- 0.09243 0.09592 0.11506 0.14514 0.14757 Eigenvalues --- 0.15117 0.16980 0.22075 0.36489 0.36490 Eigenvalues --- 0.36697 0.36697 0.36698 0.36701 0.36858 Eigenvalues --- 0.36861 0.36862 0.36867 0.44329 0.47908 Eigenvalues --- 0.48833 0.48975 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A3 A12 1 0.62214 -0.61382 0.11200 0.11199 -0.10973 A16 R1 R13 R10 R5 1 -0.10973 0.09058 0.09058 -0.08987 -0.08987 RFO step: Lambda0=1.266556803D-07 Lambda=-8.24208945D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493747 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62425 0.00062 0.00000 0.00065 0.00065 2.62490 R2 2.03300 0.00006 0.00000 0.00007 0.00007 2.03308 R3 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 R4 3.80238 0.00149 0.00000 0.01743 0.01743 3.81980 R5 2.62448 0.00032 0.00000 0.00041 0.00041 2.62490 R6 2.03290 0.00012 0.00000 0.00032 0.00032 2.03323 R7 2.03298 0.00007 0.00000 0.00009 0.00009 2.03307 R8 2.02936 0.00029 0.00000 0.00071 0.00071 2.03007 R9 3.80584 0.00142 0.00000 0.01430 0.01430 3.82014 R10 2.62449 0.00032 0.00000 0.00041 0.00041 2.62490 R11 2.03298 0.00007 0.00000 0.00009 0.00009 2.03307 R12 2.02936 0.00029 0.00000 0.00071 0.00071 2.03007 R13 2.62425 0.00062 0.00000 0.00065 0.00065 2.62490 R14 2.03290 0.00012 0.00000 0.00032 0.00032 2.03323 R15 2.03300 0.00006 0.00000 0.00007 0.00007 2.03308 R16 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 A1 2.08054 -0.00038 0.00000 -0.00355 -0.00355 2.07699 A2 2.07410 0.00006 0.00000 0.00073 0.00072 2.07482 A3 1.77822 0.00008 0.00000 0.00026 0.00026 1.77848 A4 1.98713 -0.00004 0.00000 -0.00072 -0.00073 1.98639 A5 1.75133 0.00031 0.00000 0.00320 0.00320 1.75453 A6 1.68008 0.00028 0.00000 0.00318 0.00317 1.68325 A7 2.10435 -0.00038 0.00000 -0.00166 -0.00166 2.10269 A8 2.06256 0.00014 0.00000 0.00033 0.00033 2.06289 A9 2.06212 0.00020 0.00000 0.00069 0.00069 2.06281 A10 2.08020 -0.00037 0.00000 -0.00327 -0.00328 2.07692 A11 2.07401 0.00010 0.00000 0.00097 0.00097 2.07498 A12 1.77769 0.00014 0.00000 0.00074 0.00074 1.77844 A13 1.98731 -0.00003 0.00000 -0.00079 -0.00079 1.98652 A14 1.75188 0.00026 0.00000 0.00252 0.00252 1.75440 A15 1.68054 0.00016 0.00000 0.00249 0.00249 1.68303 A16 1.77769 0.00014 0.00000 0.00074 0.00074 1.77844 A17 1.75188 0.00026 0.00000 0.00252 0.00252 1.75440 A18 1.68054 0.00016 0.00000 0.00250 0.00249 1.68303 A19 2.08020 -0.00037 0.00000 -0.00327 -0.00328 2.07692 A20 2.07401 0.00010 0.00000 0.00097 0.00097 2.07498 A21 1.98731 -0.00003 0.00000 -0.00078 -0.00079 1.98652 A22 2.10435 -0.00038 0.00000 -0.00166 -0.00166 2.10269 A23 2.06212 0.00020 0.00000 0.00069 0.00069 2.06281 A24 2.06256 0.00014 0.00000 0.00033 0.00033 2.06289 A25 1.77822 0.00008 0.00000 0.00026 0.00026 1.77848 A26 1.75133 0.00031 0.00000 0.00320 0.00320 1.75453 A27 1.68008 0.00028 0.00000 0.00318 0.00317 1.68325 A28 2.08054 -0.00038 0.00000 -0.00355 -0.00355 2.07699 A29 2.07410 0.00006 0.00000 0.00073 0.00073 2.07483 A30 1.98713 -0.00004 0.00000 -0.00072 -0.00074 1.98639 D1 3.09885 0.00025 0.00000 0.00205 0.00205 3.10090 D2 0.31115 0.00035 0.00000 0.00389 0.00389 0.31503 D3 -0.62234 -0.00043 0.00000 -0.00476 -0.00476 -0.62710 D4 2.87315 -0.00033 0.00000 -0.00293 -0.00293 2.87022 D5 1.19402 -0.00002 0.00000 -0.00054 -0.00054 1.19348 D6 -1.59368 0.00007 0.00000 0.00129 0.00129 -1.59239 D7 -0.95841 -0.00032 0.00000 -0.00097 -0.00097 -0.95938 D8 -3.10593 -0.00005 0.00000 0.00159 0.00159 -3.10434 D9 1.15799 -0.00015 0.00000 0.00086 0.00086 1.15885 D10 -3.10593 -0.00005 0.00000 0.00159 0.00159 -3.10434 D11 1.02972 0.00022 0.00000 0.00416 0.00416 1.03388 D12 -0.98953 0.00012 0.00000 0.00342 0.00343 -0.98611 D13 1.15799 -0.00015 0.00000 0.00086 0.00086 1.15885 D14 -0.98953 0.00012 0.00000 0.00342 0.00342 -0.98611 D15 -3.00879 0.00002 0.00000 0.00269 0.00269 -3.00610 D16 -3.09833 -0.00020 0.00000 -0.00228 -0.00228 -3.10061 D17 0.62324 0.00037 0.00000 0.00371 0.00371 0.62695 D18 -1.19332 0.00005 0.00000 -0.00008 -0.00008 -1.19340 D19 -0.31054 -0.00031 0.00000 -0.00419 -0.00419 -0.31472 D20 -2.87216 0.00026 0.00000 0.00180 0.00180 -2.87036 D21 1.59447 -0.00005 0.00000 -0.00199 -0.00199 1.59248 D22 0.95741 0.00034 0.00000 0.00185 0.00185 0.95926 D23 3.10459 0.00008 0.00000 -0.00049 -0.00050 3.10409 D24 -1.15891 0.00014 0.00000 -0.00014 -0.00014 -1.15905 D25 3.10459 0.00008 0.00000 -0.00049 -0.00049 3.10409 D26 -1.03142 -0.00017 0.00000 -0.00284 -0.00284 -1.03426 D27 0.98827 -0.00011 0.00000 -0.00249 -0.00249 0.98578 D28 -1.15891 0.00014 0.00000 -0.00014 -0.00014 -1.15905 D29 0.98827 -0.00011 0.00000 -0.00249 -0.00249 0.98578 D30 3.00795 -0.00005 0.00000 -0.00213 -0.00213 3.00582 D31 -1.19332 0.00005 0.00000 -0.00008 -0.00008 -1.19340 D32 1.59448 -0.00005 0.00000 -0.00199 -0.00199 1.59248 D33 -3.09833 -0.00020 0.00000 -0.00228 -0.00228 -3.10061 D34 -0.31054 -0.00031 0.00000 -0.00419 -0.00419 -0.31472 D35 0.62324 0.00037 0.00000 0.00371 0.00371 0.62695 D36 -2.87215 0.00026 0.00000 0.00180 0.00180 -2.87036 D37 1.19402 -0.00002 0.00000 -0.00054 -0.00054 1.19348 D38 3.09885 0.00025 0.00000 0.00205 0.00205 3.10090 D39 -0.62234 -0.00043 0.00000 -0.00476 -0.00476 -0.62710 D40 -1.59368 0.00007 0.00000 0.00130 0.00130 -1.59239 D41 0.31114 0.00035 0.00000 0.00389 0.00389 0.31503 D42 2.87314 -0.00033 0.00000 -0.00292 -0.00292 2.87022 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.015469 0.001800 NO RMS Displacement 0.004938 0.001200 NO Predicted change in Energy=-4.117206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982815 -1.205828 -0.235494 2 6 0 -1.407542 -0.000055 0.307774 3 1 0 -1.295739 -2.125378 0.227082 4 1 0 -0.851886 -1.278085 -1.299312 5 6 0 -0.982997 1.205795 -0.235465 6 1 0 -1.777962 -0.000051 1.317937 7 1 0 -1.295872 2.125243 0.227339 8 1 0 -0.851898 1.278215 -1.299242 9 6 0 0.982913 1.205864 0.235467 10 6 0 1.407542 0.000044 -0.307773 11 1 0 1.295724 2.125334 -0.227335 12 1 0 0.851808 1.278273 1.299244 13 6 0 0.982899 -1.205759 0.235493 14 1 0 1.777964 0.000076 -1.317936 15 1 0 1.295887 -2.125287 -0.227085 16 1 0 0.851975 -1.278028 1.299310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389036 0.000000 3 H 1.075857 2.129790 0.000000 4 H 1.074277 2.127167 1.801329 0.000000 5 C 2.411623 1.389036 3.377643 2.705295 0.000000 6 H 2.121157 1.075937 2.437113 3.056302 2.121106 7 H 3.377611 2.129750 4.250621 3.756385 1.075854 8 H 2.705396 2.127255 3.756475 2.556300 1.074269 9 C 3.146768 2.678385 4.036024 3.448483 2.021529 10 C 2.678276 2.881596 3.480117 2.778809 2.678384 11 H 4.035895 3.480125 4.999073 4.164688 2.457273 12 H 3.448481 2.778812 4.164892 4.023684 2.393135 13 C 2.021352 2.678275 2.457226 2.393176 3.146768 14 H 3.201217 3.576364 4.043795 2.924065 3.201314 15 H 2.457226 3.480117 2.631120 2.545653 4.036024 16 H 2.393176 2.778808 2.545653 3.107407 3.448483 6 7 8 9 10 6 H 0.000000 7 H 2.436943 0.000000 8 H 3.056335 1.801394 0.000000 9 C 3.201313 2.457272 2.393135 0.000000 10 C 3.576363 3.480124 2.778812 1.389036 0.000000 11 H 4.043844 2.631178 2.545363 1.075854 2.129750 12 H 2.924064 2.545362 3.107208 1.074269 2.127255 13 C 3.201215 4.035895 3.448481 2.411623 1.389036 14 H 4.426335 4.043844 2.924066 2.121106 1.075937 15 H 4.043794 4.999072 4.164892 3.377643 2.129790 16 H 2.924063 4.164688 4.023684 2.705296 2.127167 11 12 13 14 15 11 H 0.000000 12 H 1.801394 0.000000 13 C 3.377611 2.705396 0.000000 14 H 2.436942 3.056335 2.121157 0.000000 15 H 4.250621 3.756475 1.075857 2.437113 0.000000 16 H 3.756386 2.556301 1.074277 3.056302 1.801329 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 0.977547 1.205806 -0.256659 2 6 0 1.413859 0.000017 0.277312 3 1 0 1.300419 2.125344 0.199052 4 1 0 0.823682 1.278069 -1.317402 5 6 0 0.977639 -1.205817 -0.256634 6 1 0 1.806004 -0.000002 1.279242 7 1 0 1.300399 -2.125277 0.199306 8 1 0 0.823599 -1.278231 -1.317333 9 6 0 -0.977645 -1.205813 0.256634 10 6 0 -1.413859 0.000024 -0.277312 11 1 0 -1.300410 -2.125271 -0.199306 12 1 0 -0.823605 -1.278227 1.317332 13 6 0 -0.977541 1.205811 0.256659 14 1 0 -1.806005 0.000006 -1.279241 15 1 0 -1.300409 2.125350 -0.199053 16 1 0 -0.823675 1.278073 1.317402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931053 4.0289420 2.4703320 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 231.7356632063 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\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\chair TS_differentiate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000626 -0.000001 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) = -231.619320407 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000080028 -0.000259535 -0.000149052 2 6 0.000327834 0.000047395 0.000258992 3 1 -0.000061492 -0.000100099 0.000014928 4 1 0.000071572 0.000019857 0.000027710 5 6 0.000039127 0.000213861 -0.000121137 6 1 0.000035646 -0.000004314 -0.000049313 7 1 -0.000064208 0.000105994 0.000002558 8 1 0.000060390 -0.000023097 0.000026511 9 6 -0.000039163 0.000213836 0.000121165 10 6 -0.000327825 0.000047341 -0.000258954 11 1 0.000064162 0.000106004 -0.000002553 12 1 -0.000060369 -0.000023087 -0.000026493 13 6 -0.000079968 -0.000259578 0.000149005 14 1 -0.000035683 -0.000004379 0.000049298 15 1 0.000061496 -0.000100099 -0.000014928 16 1 -0.000071547 0.000019900 -0.000027737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327834 RMS 0.000125661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285131 RMS 0.000089406 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 0.00816 0.01449 0.01946 0.02400 Eigenvalues --- 0.02404 0.03556 0.04525 0.06034 0.06161 Eigenvalues --- 0.06164 0.06227 0.07041 0.07112 0.07289 Eigenvalues --- 0.07734 0.07997 0.08005 0.08355 0.08553 Eigenvalues --- 0.09252 0.10459 0.11522 0.14743 0.15105 Eigenvalues --- 0.15495 0.16974 0.22075 0.36489 0.36501 Eigenvalues --- 0.36697 0.36697 0.36698 0.36708 0.36858 Eigenvalues --- 0.36862 0.36862 0.36892 0.44361 0.47905 Eigenvalues --- 0.48833 0.48898 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A3 A12 1 0.62532 -0.61060 0.11290 0.11290 -0.10879 A16 R10 R5 R1 R13 1 -0.10879 -0.09065 -0.09065 0.08968 0.08968 RFO step: Lambda0=8.888525967D-09 Lambda=-4.14795266D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084321 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62490 0.00029 0.00000 0.00051 0.00051 2.62541 R2 2.03308 0.00011 0.00000 0.00028 0.00028 2.03335 R3 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R4 3.81980 -0.00026 0.00000 -0.00114 -0.00114 3.81866 R5 2.62490 0.00024 0.00000 0.00047 0.00047 2.62537 R6 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R9 3.82014 -0.00022 0.00000 -0.00148 -0.00148 3.81866 R10 2.62490 0.00024 0.00000 0.00047 0.00047 2.62537 R11 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R12 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R13 2.62490 0.00029 0.00000 0.00051 0.00051 2.62541 R14 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R15 2.03308 0.00011 0.00000 0.00028 0.00028 2.03335 R16 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 A1 2.07699 0.00006 0.00000 0.00006 0.00006 2.07704 A2 2.07482 -0.00003 0.00000 0.00020 0.00019 2.07502 A3 1.77848 -0.00008 0.00000 -0.00092 -0.00092 1.77756 A4 1.98639 -0.00001 0.00000 0.00004 0.00004 1.98643 A5 1.75453 0.00001 0.00000 0.00052 0.00052 1.75504 A6 1.68325 0.00002 0.00000 -0.00007 -0.00007 1.68318 A7 2.10269 0.00013 0.00000 0.00095 0.00095 2.10364 A8 2.06289 -0.00006 0.00000 -0.00028 -0.00028 2.06261 A9 2.06281 -0.00004 0.00000 -0.00023 -0.00023 2.06259 A10 2.07692 0.00006 0.00000 0.00018 0.00018 2.07710 A11 2.07498 -0.00003 0.00000 0.00005 0.00005 2.07503 A12 1.77844 -0.00008 0.00000 -0.00094 -0.00094 1.77750 A13 1.98652 -0.00001 0.00000 -0.00004 -0.00004 1.98648 A14 1.75440 0.00002 0.00000 0.00055 0.00055 1.75494 A15 1.68303 0.00002 0.00000 0.00009 0.00009 1.68312 A16 1.77844 -0.00008 0.00000 -0.00094 -0.00094 1.77750 A17 1.75440 0.00002 0.00000 0.00055 0.00055 1.75495 A18 1.68303 0.00002 0.00000 0.00009 0.00009 1.68312 A19 2.07692 0.00006 0.00000 0.00018 0.00018 2.07710 A20 2.07498 -0.00003 0.00000 0.00005 0.00005 2.07503 A21 1.98652 -0.00001 0.00000 -0.00004 -0.00004 1.98648 A22 2.10269 0.00013 0.00000 0.00095 0.00095 2.10364 A23 2.06281 -0.00004 0.00000 -0.00023 -0.00023 2.06259 A24 2.06289 -0.00006 0.00000 -0.00028 -0.00028 2.06261 A25 1.77848 -0.00008 0.00000 -0.00092 -0.00092 1.77756 A26 1.75453 0.00001 0.00000 0.00052 0.00051 1.75504 A27 1.68325 0.00002 0.00000 -0.00007 -0.00007 1.68318 A28 2.07699 0.00006 0.00000 0.00006 0.00006 2.07704 A29 2.07483 -0.00003 0.00000 0.00019 0.00019 2.07502 A30 1.98639 -0.00001 0.00000 0.00004 0.00004 1.98643 D1 3.10090 0.00009 0.00000 0.00133 0.00133 3.10223 D2 0.31503 -0.00001 0.00000 0.00001 0.00001 0.31505 D3 -0.62710 0.00013 0.00000 0.00188 0.00188 -0.62522 D4 2.87022 0.00003 0.00000 0.00057 0.00057 2.87079 D5 1.19348 0.00010 0.00000 0.00129 0.00129 1.19477 D6 -1.59239 0.00000 0.00000 -0.00003 -0.00003 -1.59241 D7 -0.95938 0.00008 0.00000 0.00049 0.00049 -0.95888 D8 -3.10434 0.00004 0.00000 0.00057 0.00057 -3.10377 D9 1.15885 0.00004 0.00000 0.00044 0.00044 1.15929 D10 -3.10434 0.00004 0.00000 0.00057 0.00057 -3.10377 D11 1.03388 0.00000 0.00000 0.00065 0.00065 1.03453 D12 -0.98611 0.00000 0.00000 0.00051 0.00051 -0.98559 D13 1.15885 0.00004 0.00000 0.00044 0.00044 1.15929 D14 -0.98611 0.00000 0.00000 0.00051 0.00051 -0.98559 D15 -3.00610 0.00000 0.00000 0.00038 0.00038 -3.00572 D16 -3.10061 -0.00009 0.00000 -0.00162 -0.00162 -3.10222 D17 0.62695 -0.00012 0.00000 -0.00196 -0.00196 0.62499 D18 -1.19340 -0.00009 0.00000 -0.00150 -0.00150 -1.19490 D19 -0.31472 0.00001 0.00000 -0.00031 -0.00031 -0.31503 D20 -2.87036 -0.00002 0.00000 -0.00065 -0.00065 -2.87101 D21 1.59248 0.00001 0.00000 -0.00019 -0.00019 1.59229 D22 0.95926 -0.00008 0.00000 -0.00008 -0.00008 0.95918 D23 3.10409 -0.00004 0.00000 -0.00002 -0.00002 3.10407 D24 -1.15905 -0.00004 0.00000 0.00008 0.00008 -1.15897 D25 3.10409 -0.00004 0.00000 -0.00002 -0.00002 3.10407 D26 -1.03426 0.00001 0.00000 0.00004 0.00004 -1.03422 D27 0.98578 0.00001 0.00000 0.00014 0.00014 0.98592 D28 -1.15905 -0.00004 0.00000 0.00008 0.00008 -1.15897 D29 0.98578 0.00001 0.00000 0.00014 0.00014 0.98592 D30 3.00582 0.00001 0.00000 0.00024 0.00024 3.00606 D31 -1.19340 -0.00009 0.00000 -0.00150 -0.00150 -1.19490 D32 1.59248 0.00001 0.00000 -0.00019 -0.00019 1.59229 D33 -3.10061 -0.00009 0.00000 -0.00162 -0.00162 -3.10222 D34 -0.31472 0.00001 0.00000 -0.00031 -0.00031 -0.31503 D35 0.62695 -0.00012 0.00000 -0.00196 -0.00196 0.62499 D36 -2.87036 -0.00002 0.00000 -0.00066 -0.00066 -2.87101 D37 1.19348 0.00010 0.00000 0.00129 0.00129 1.19477 D38 3.10090 0.00009 0.00000 0.00133 0.00133 3.10223 D39 -0.62710 0.00013 0.00000 0.00188 0.00188 -0.62522 D40 -1.59239 0.00000 0.00000 -0.00003 -0.00003 -1.59241 D41 0.31503 -0.00001 0.00000 0.00002 0.00002 0.31505 D42 2.87022 0.00003 0.00000 0.00057 0.00057 2.87079 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.003310 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-2.070590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982485 -1.206387 -0.235574 2 6 0 -1.406119 0.000011 0.307856 3 1 0 -1.296110 -2.125803 0.227132 4 1 0 -0.851322 -1.278845 -1.299323 5 6 0 -0.982537 1.206342 -0.235707 6 1 0 -1.776212 0.000077 1.318058 7 1 0 -1.296156 2.125833 0.226848 8 1 0 -0.851167 1.278631 -1.299434 9 6 0 0.982452 1.206410 0.235710 10 6 0 1.406119 0.000109 -0.307856 11 1 0 1.296008 2.125924 -0.226844 12 1 0 0.851078 1.278689 1.299437 13 6 0 0.982570 -1.206319 0.235572 14 1 0 1.776212 0.000203 -1.318057 15 1 0 1.296258 -2.125712 -0.227135 16 1 0 0.851411 -1.278788 1.299321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389308 0.000000 3 H 1.076003 2.130188 0.000000 4 H 1.074251 2.127509 1.801454 0.000000 5 C 2.412729 1.389287 3.378718 2.706409 0.000000 6 H 2.121162 1.075861 2.437208 3.056427 2.121127 7 H 3.378744 2.130205 4.251636 3.757513 1.076001 8 H 2.706355 2.127493 3.757466 2.557476 1.074243 9 C 3.147170 2.676915 4.036776 3.448992 2.020746 10 C 2.676992 2.878850 3.479620 2.777548 2.676915 11 H 4.036818 3.479497 5.000235 4.165775 2.457127 12 H 3.448741 2.777262 4.165431 4.024015 2.392497 13 C 2.020747 2.676992 2.457214 2.392556 3.147170 14 H 3.199694 3.573629 4.043102 2.922371 3.199523 15 H 2.457214 3.479620 2.631868 2.545363 4.036776 16 H 2.392555 2.777547 2.545363 3.106807 3.448992 6 7 8 9 10 6 H 0.000000 7 H 2.437217 0.000000 8 H 3.056415 1.801473 0.000000 9 C 3.199522 2.457127 2.392497 0.000000 10 C 3.573629 3.479497 2.777262 1.389287 0.000000 11 H 4.042831 2.631568 2.545332 1.076001 2.130205 12 H 2.921959 2.545331 3.106729 1.074243 2.127493 13 C 3.199694 4.036818 3.448741 2.412729 1.389308 14 H 4.423666 4.042831 2.921960 2.121127 1.075861 15 H 4.043102 5.000235 4.165431 3.378718 2.130188 16 H 2.922370 4.165775 4.024015 2.706409 2.127509 11 12 13 14 15 11 H 0.000000 12 H 1.801473 0.000000 13 C 3.378744 2.706355 0.000000 14 H 2.437217 3.056415 2.121162 0.000000 15 H 4.251636 3.757466 1.076003 2.437208 0.000000 16 H 3.757513 2.557476 1.074251 3.056427 1.801454 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 0.977241 1.206379 -0.256622 2 6 0 1.412406 -0.000034 0.277584 3 1 0 1.300764 2.125784 0.199241 4 1 0 0.823264 1.278842 -1.317308 5 6 0 0.977205 -1.206350 -0.256756 6 1 0 1.804112 -0.000114 1.279604 7 1 0 1.300655 -2.125852 0.198956 8 1 0 0.823016 -1.278634 -1.317416 9 6 0 -0.977205 -1.206350 0.256756 10 6 0 -1.412406 -0.000034 -0.277584 11 1 0 -1.300656 -2.125852 -0.198956 12 1 0 -0.823016 -1.278634 1.317416 13 6 0 -0.977241 1.206379 0.256622 14 1 0 -1.804112 -0.000114 -1.279603 15 1 0 -1.300763 2.125784 -0.199241 16 1 0 -0.823263 1.278843 1.317308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895548 4.0334699 2.4711582 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 231.7447432953 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\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\chair TS_differentiate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000060 -0.000001 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) = -231.619322319 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.000039272 0.000051632 0.000011411 2 6 -0.000023555 0.000002067 0.000015643 3 1 -0.000016067 0.000015063 -0.000003839 4 1 0.000010352 0.000026316 0.000007726 5 6 0.000031285 -0.000054009 0.000013047 6 1 0.000004137 -0.000001915 0.000000725 7 1 -0.000021737 -0.000016574 -0.000005009 8 1 0.000003443 -0.000022574 0.000002914 9 6 -0.000031264 -0.000054048 -0.000013062 10 6 0.000023551 0.000002123 -0.000015637 11 1 0.000021721 -0.000016566 0.000005010 12 1 -0.000003427 -0.000022578 -0.000002912 13 6 -0.000039282 0.000051585 -0.000011407 14 1 -0.000004144 -0.000001918 -0.000000732 15 1 0.000016059 0.000015071 0.000003841 16 1 -0.000010344 0.000026324 -0.000007720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054048 RMS 0.000022258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074784 RMS 0.000021410 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 --- -0.04921 0.00742 0.01173 0.02167 0.02399 Eigenvalues --- 0.02490 0.03555 0.04527 0.05185 0.06036 Eigenvalues --- 0.06168 0.06229 0.07046 0.07104 0.07318 Eigenvalues --- 0.07738 0.07992 0.08000 0.08344 0.08553 Eigenvalues --- 0.09248 0.10264 0.11516 0.14752 0.15111 Eigenvalues --- 0.16443 0.16975 0.22075 0.36489 0.36499 Eigenvalues --- 0.36697 0.36697 0.36698 0.36759 0.36858 Eigenvalues --- 0.36862 0.36862 0.36887 0.44351 0.47908 Eigenvalues --- 0.48833 0.49799 Eigenvectors required to have negative eigenvalues: R9 R4 A12 A16 A25 1 0.62760 -0.60790 -0.11112 -0.11112 0.11088 A3 R1 R13 R10 R5 1 0.11088 0.09109 0.09108 -0.08932 -0.08932 RFO step: Lambda0=2.330010657D-09 Lambda=-3.46575625D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040909 RMS(Int)= 0.00000009 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 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R2 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R3 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R4 3.81866 -0.00003 0.00000 -0.00030 -0.00030 3.81836 R5 2.62537 -0.00007 0.00000 -0.00016 -0.00016 2.62521 R6 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03001 R9 3.81866 -0.00001 0.00000 -0.00045 -0.00045 3.81821 R10 2.62537 -0.00007 0.00000 -0.00016 -0.00016 2.62521 R11 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R12 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03001 R13 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R14 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.07704 -0.00003 0.00000 -0.00011 -0.00011 2.07693 A2 2.07502 0.00001 0.00000 -0.00011 -0.00011 2.07491 A3 1.77756 0.00002 0.00000 0.00001 0.00001 1.77757 A4 1.98643 0.00001 0.00000 0.00015 0.00015 1.98659 A5 1.75504 0.00001 0.00000 0.00026 0.00026 1.75530 A6 1.68318 -0.00002 0.00000 -0.00015 -0.00015 1.68303 A7 2.10364 -0.00004 0.00000 -0.00052 -0.00052 2.10312 A8 2.06261 0.00001 0.00000 0.00026 0.00026 2.06287 A9 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A10 2.07710 -0.00003 0.00000 -0.00007 -0.00007 2.07703 A11 2.07503 0.00001 0.00000 -0.00019 -0.00019 2.07485 A12 1.77750 0.00001 0.00000 -0.00003 -0.00003 1.77747 A13 1.98648 0.00001 0.00000 0.00011 0.00011 1.98659 A14 1.75494 0.00002 0.00000 0.00032 0.00032 1.75527 A15 1.68312 -0.00001 0.00000 -0.00002 -0.00002 1.68310 A16 1.77750 0.00001 0.00000 -0.00003 -0.00003 1.77747 A17 1.75495 0.00002 0.00000 0.00032 0.00032 1.75527 A18 1.68312 -0.00001 0.00000 -0.00002 -0.00002 1.68310 A19 2.07710 -0.00003 0.00000 -0.00007 -0.00007 2.07703 A20 2.07503 0.00001 0.00000 -0.00019 -0.00019 2.07485 A21 1.98648 0.00001 0.00000 0.00011 0.00011 1.98659 A22 2.10364 -0.00004 0.00000 -0.00052 -0.00052 2.10312 A23 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A24 2.06261 0.00001 0.00000 0.00026 0.00026 2.06287 A25 1.77756 0.00002 0.00000 0.00001 0.00001 1.77757 A26 1.75504 0.00001 0.00000 0.00026 0.00026 1.75530 A27 1.68318 -0.00002 0.00000 -0.00015 -0.00015 1.68303 A28 2.07704 -0.00003 0.00000 -0.00011 -0.00011 2.07693 A29 2.07502 0.00001 0.00000 -0.00011 -0.00011 2.07491 A30 1.98643 0.00001 0.00000 0.00015 0.00015 1.98659 D1 3.10223 0.00001 0.00000 0.00045 0.00045 3.10268 D2 0.31505 0.00001 0.00000 0.00031 0.00031 0.31536 D3 -0.62522 0.00000 0.00000 0.00038 0.00038 -0.62483 D4 2.87079 0.00000 0.00000 0.00025 0.00025 2.87103 D5 1.19477 -0.00001 0.00000 0.00018 0.00018 1.19495 D6 -1.59241 -0.00001 0.00000 0.00004 0.00004 -1.59237 D7 -0.95888 -0.00003 0.00000 -0.00043 -0.00043 -0.95931 D8 -3.10377 -0.00001 0.00000 -0.00041 -0.00041 -3.10417 D9 1.15929 -0.00002 0.00000 -0.00058 -0.00058 1.15871 D10 -3.10377 -0.00001 0.00000 -0.00041 -0.00041 -3.10417 D11 1.03453 0.00000 0.00000 -0.00039 -0.00039 1.03415 D12 -0.98559 -0.00001 0.00000 -0.00056 -0.00056 -0.98616 D13 1.15929 -0.00002 0.00000 -0.00058 -0.00058 1.15871 D14 -0.98559 -0.00001 0.00000 -0.00056 -0.00056 -0.98616 D15 -3.00572 -0.00002 0.00000 -0.00074 -0.00074 -3.00646 D16 -3.10222 -0.00001 0.00000 -0.00067 -0.00067 -3.10289 D17 0.62499 0.00001 0.00000 -0.00043 -0.00043 0.62456 D18 -1.19490 0.00001 0.00000 -0.00032 -0.00032 -1.19522 D19 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31557 D20 -2.87101 0.00000 0.00000 -0.00029 -0.00029 -2.87131 D21 1.59229 0.00001 0.00000 -0.00019 -0.00019 1.59210 D22 0.95918 0.00003 0.00000 0.00072 0.00072 0.95990 D23 3.10407 0.00001 0.00000 0.00075 0.00075 3.10482 D24 -1.15897 0.00002 0.00000 0.00093 0.00093 -1.15804 D25 3.10407 0.00001 0.00000 0.00075 0.00075 3.10482 D26 -1.03422 -0.00001 0.00000 0.00078 0.00078 -1.03344 D27 0.98592 0.00001 0.00000 0.00096 0.00096 0.98688 D28 -1.15897 0.00002 0.00000 0.00093 0.00093 -1.15804 D29 0.98592 0.00001 0.00000 0.00096 0.00096 0.98688 D30 3.00606 0.00002 0.00000 0.00114 0.00114 3.00720 D31 -1.19490 0.00001 0.00000 -0.00032 -0.00032 -1.19522 D32 1.59229 0.00001 0.00000 -0.00019 -0.00019 1.59210 D33 -3.10222 -0.00001 0.00000 -0.00067 -0.00067 -3.10289 D34 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31557 D35 0.62499 0.00001 0.00000 -0.00043 -0.00043 0.62456 D36 -2.87101 0.00000 0.00000 -0.00029 -0.00029 -2.87131 D37 1.19477 -0.00001 0.00000 0.00018 0.00018 1.19495 D38 3.10223 0.00001 0.00000 0.00045 0.00045 3.10268 D39 -0.62522 0.00000 0.00000 0.00038 0.00038 -0.62483 D40 -1.59241 -0.00001 0.00000 0.00004 0.00004 -1.59237 D41 0.31505 0.00001 0.00000 0.00031 0.00031 0.31536 D42 2.87079 0.00000 0.00000 0.00025 0.00025 2.87103 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.721275D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0207 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0057 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8899 -DE/DX = 0.0 ! ! A3 A(2,1,13) 101.8466 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8142 -DE/DX = 0.0 ! ! A5 A(3,1,13) 100.5565 -DE/DX = 0.0 ! ! A6 A(4,1,13) 96.439 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.5296 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.1789 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1775 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.0092 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8907 -DE/DX = 0.0 ! ! A12 A(2,5,9) 101.8432 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8168 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5509 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4356 -DE/DX = 0.0 ! ! A16 A(5,9,10) 101.8432 -DE/DX = 0.0 ! ! A17 A(5,9,11) 100.551 -DE/DX = 0.0 ! ! A18 A(5,9,12) 96.4356 -DE/DX = 0.0 ! ! A19 A(10,9,11) 119.0092 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8907 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.8168 -DE/DX = 0.0 ! ! A22 A(9,10,13) 120.5296 -DE/DX = 0.0 ! ! A23 A(9,10,14) 118.1775 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.1789 -DE/DX = 0.0 ! ! A25 A(1,13,10) 101.8466 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5565 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.439 -DE/DX = 0.0 ! ! A28 A(10,13,15) 119.0057 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.8899 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7446 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0508 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -35.8222 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 164.484 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 68.4552 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) -91.2385 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) -54.9398 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -177.8327 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 66.4225 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) -177.8327 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 59.2744 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -56.4704 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) 66.4225 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -56.4704 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -172.2152 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -177.7442 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 35.8091 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) -68.4625 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -18.0501 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -164.4969 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) 91.2315 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) 54.957 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) 177.8503 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) -66.4043 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 177.8503 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -59.2564 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 56.4891 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -66.4043 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 56.4891 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 172.2345 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) -68.4625 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) 91.2316 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.7442 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -18.0501 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 35.8091 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -164.4968 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) 68.4552 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.7446 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -35.8222 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) -91.2386 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 18.0508 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 164.484 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982485 -1.206387 -0.235574 2 6 0 -1.406119 0.000011 0.307856 3 1 0 -1.296110 -2.125803 0.227132 4 1 0 -0.851322 -1.278845 -1.299323 5 6 0 -0.982537 1.206342 -0.235707 6 1 0 -1.776212 0.000077 1.318058 7 1 0 -1.296156 2.125833 0.226848 8 1 0 -0.851167 1.278631 -1.299434 9 6 0 0.982452 1.206410 0.235710 10 6 0 1.406119 0.000109 -0.307856 11 1 0 1.296008 2.125924 -0.226844 12 1 0 0.851078 1.278689 1.299437 13 6 0 0.982570 -1.206319 0.235572 14 1 0 1.776212 0.000203 -1.318057 15 1 0 1.296258 -2.125712 -0.227135 16 1 0 0.851411 -1.278788 1.299321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389308 0.000000 3 H 1.076003 2.130188 0.000000 4 H 1.074251 2.127509 1.801454 0.000000 5 C 2.412729 1.389287 3.378718 2.706409 0.000000 6 H 2.121162 1.075861 2.437208 3.056427 2.121127 7 H 3.378744 2.130205 4.251636 3.757513 1.076001 8 H 2.706355 2.127493 3.757466 2.557476 1.074243 9 C 3.147170 2.676915 4.036776 3.448992 2.020746 10 C 2.676992 2.878850 3.479620 2.777548 2.676915 11 H 4.036818 3.479497 5.000235 4.165775 2.457127 12 H 3.448741 2.777262 4.165431 4.024015 2.392497 13 C 2.020747 2.676992 2.457214 2.392556 3.147170 14 H 3.199694 3.573629 4.043102 2.922371 3.199523 15 H 2.457214 3.479620 2.631868 2.545363 4.036776 16 H 2.392555 2.777547 2.545363 3.106807 3.448992 6 7 8 9 10 6 H 0.000000 7 H 2.437217 0.000000 8 H 3.056415 1.801473 0.000000 9 C 3.199522 2.457127 2.392497 0.000000 10 C 3.573629 3.479497 2.777262 1.389287 0.000000 11 H 4.042831 2.631568 2.545332 1.076001 2.130205 12 H 2.921959 2.545331 3.106729 1.074243 2.127493 13 C 3.199694 4.036818 3.448741 2.412729 1.389308 14 H 4.423666 4.042831 2.921960 2.121127 1.075861 15 H 4.043102 5.000235 4.165431 3.378718 2.130188 16 H 2.922370 4.165775 4.024015 2.706409 2.127509 11 12 13 14 15 11 H 0.000000 12 H 1.801473 0.000000 13 C 3.378744 2.706355 0.000000 14 H 2.437217 3.056415 2.121162 0.000000 15 H 4.251636 3.757466 1.076003 2.437208 0.000000 16 H 3.757513 2.557476 1.074251 3.056427 1.801454 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 0.977241 1.206379 -0.256622 2 6 0 1.412406 -0.000034 0.277584 3 1 0 1.300764 2.125784 0.199241 4 1 0 0.823264 1.278842 -1.317308 5 6 0 0.977205 -1.206350 -0.256756 6 1 0 1.804112 -0.000114 1.279604 7 1 0 1.300655 -2.125852 0.198956 8 1 0 0.823016 -1.278634 -1.317416 9 6 0 -0.977205 -1.206350 0.256756 10 6 0 -1.412406 -0.000034 -0.277584 11 1 0 -1.300656 -2.125852 -0.198956 12 1 0 -0.823016 -1.278634 1.317416 13 6 0 -0.977241 1.206379 0.256622 14 1 0 -1.804112 -0.000114 -1.279603 15 1 0 -1.300763 2.125784 -0.199241 16 1 0 -0.823263 1.278843 1.317308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895548 4.0334699 2.4711582 ********************************************************************** 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 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03221 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 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 -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00060 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372892 0.438472 0.387630 0.397060 -0.112718 -0.042395 2 C 0.438472 5.303580 -0.044488 -0.049698 0.438496 0.407692 3 H 0.387630 -0.044488 0.471791 -0.024087 0.003382 -0.002380 4 H 0.397060 -0.049698 -0.024087 0.474378 0.000558 0.002274 5 C -0.112718 0.438496 0.003382 0.000558 5.372955 -0.042401 6 H -0.042395 0.407692 -0.002380 0.002274 -0.042401 0.468774 7 H 0.003382 -0.044484 -0.000062 -0.000042 0.387631 -0.002379 8 H 0.000559 -0.049698 -0.000042 0.001850 0.397064 0.002274 9 C -0.018447 -0.055778 0.000187 0.000460 0.093309 0.000218 10 C -0.055767 -0.052704 0.001084 -0.006374 -0.055778 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010549 -0.000016 12 H 0.000460 -0.006378 -0.000011 -0.000005 -0.020979 0.000397 13 C 0.093367 -0.055768 -0.010547 -0.020976 -0.018447 0.000219 14 H 0.000219 0.000010 -0.000016 0.000397 0.000218 0.000004 15 H -0.010547 0.001084 -0.000291 -0.000563 0.000187 -0.000016 16 H -0.020976 -0.006374 -0.000563 0.000957 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000559 -0.018447 -0.055767 0.000187 0.000460 2 C -0.044484 -0.049698 -0.055778 -0.052704 0.001084 -0.006378 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001850 0.000460 -0.006374 -0.000011 -0.000005 5 C 0.387631 0.397064 0.093309 -0.055778 -0.010549 -0.020979 6 H -0.002379 0.002274 0.000218 0.000010 -0.000016 0.000397 7 H 0.471772 -0.024083 -0.010549 0.001084 -0.000292 -0.000563 8 H -0.024083 0.474367 -0.020979 -0.006378 -0.000563 0.000958 9 C -0.010549 -0.020979 5.372955 0.438496 0.387631 0.397064 10 C 0.001084 -0.006378 0.438496 5.303580 -0.044484 -0.049698 11 H -0.000292 -0.000563 0.387631 -0.044484 0.471772 -0.024083 12 H -0.000563 0.000958 0.397064 -0.049698 -0.024083 0.474367 13 C 0.000187 0.000460 -0.112718 0.438472 0.003382 0.000559 14 H -0.000016 0.000397 -0.042401 0.407692 -0.002379 0.002274 15 H 0.000000 -0.000011 0.003382 -0.044488 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000558 -0.049698 -0.000042 0.001850 13 14 15 16 1 C 0.093367 0.000219 -0.010547 -0.020976 2 C -0.055768 0.000010 0.001084 -0.006374 3 H -0.010547 -0.000016 -0.000291 -0.000563 4 H -0.020976 0.000397 -0.000563 0.000957 5 C -0.018447 0.000218 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112718 -0.042401 0.003382 0.000558 10 C 0.438472 0.407692 -0.044488 -0.049698 11 H 0.003382 -0.002379 -0.000062 -0.000042 12 H 0.000559 0.002274 -0.000042 0.001850 13 C 5.372892 -0.042395 0.387630 0.397060 14 H -0.042395 0.468774 -0.002380 0.002274 15 H 0.387630 -0.002380 0.471791 -0.024087 16 H 0.397060 0.002274 -0.024087 0.474378 Mulliken charges: 1 1 C -0.433378 2 C -0.225049 3 H 0.218412 4 H 0.223821 5 C -0.433388 6 H 0.207327 7 H 0.218424 8 H 0.223830 9 C -0.433388 10 C -0.225049 11 H 0.218424 12 H 0.223830 13 C -0.433378 14 H 0.207327 15 H 0.218412 16 H 0.223822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017722 5 C 0.008866 9 C 0.008866 10 C -0.017722 13 C 0.008856 Electronic spatial extent (au): = 569.9675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0021 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6983 YYYY= -308.3066 ZZZZ= -86.4893 XXXY= 0.0000 XXXZ= 13.2312 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6495 ZZZY= 0.0000 XXYY= -111.5106 XXZZ= -73.4667 YYZZ= -68.8261 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317447432953D+02 E-N=-1.001829453560D+03 KE= 2.312256873392D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RHF|3-21G|C6H10|IR511|29-Nov-2013|0 ||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.9824853867,-1.2063870461,-0.2355735517|C,-1.4061185 109,0.0000106765,0.3078564561|H,-1.2961095319,-2.1258030687,0.22713219 87|H,-0.8513222298,-1.2788450127,-1.2993225975|C,-0.9825365062,1.20634 17341,-0.2357072795|H,-1.7762116834,0.0000770977,1.3180581184|H,-1.296 1561415,2.1258326423,0.2268482775|H,-0.8511671306,1.2786310719,-1.2994 342387|C,0.9824522589,1.2064101,0.2357098192|C,1.4061187224,0.00010941 43,-0.3078555958|H,1.2960079226,2.1259235326,-0.2268443364|H,0.8510775 11,1.2786887525,1.2994368366|C,0.9825697924,-1.2063187305,0.2355724152 |H,1.7762123625,0.0002032705,-1.3180570775|H,1.2962583512,-2.125712096 9,-0.2271347245|H,0.8514114298,-1.2787876375,1.2993213||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.468e-009|RMSF=2.226e-005|D ipole=0.,0.0000935,0.|Quadrupole=-4.0867944,2.4723869,1.6144075,-0.000 228,-1.3838051,-0.0000477|PG=C01 [X(C6H10)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 11:45:08 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=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\chair TS_differentiate.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9824853867,-1.2063870461,-0.2355735517 C,0,-1.4061185109,0.0000106765,0.3078564561 H,0,-1.2961095319,-2.1258030687,0.2271321987 H,0,-0.8513222298,-1.2788450127,-1.2993225975 C,0,-0.9825365062,1.2063417341,-0.2357072795 H,0,-1.7762116834,0.0000770977,1.3180581184 H,0,-1.2961561415,2.1258326423,0.2268482775 H,0,-0.8511671306,1.2786310719,-1.2994342387 C,0,0.9824522589,1.2064101,0.2357098192 C,0,1.4061187224,0.0001094143,-0.3078555958 H,0,1.2960079226,2.1259235326,-0.2268443364 H,0,0.851077511,1.2786887525,1.2994368366 C,0,0.9825697924,-1.2063187305,0.2355724152 H,0,1.7762123625,0.0002032705,-1.3180570775 H,0,1.2962583512,-2.1257120969,-0.2271347245 H,0,0.8514114298,-1.2787876375,1.2993213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0057 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8899 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 101.8466 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8142 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 100.5565 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 96.439 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.5296 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.1789 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1775 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 119.0092 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.8907 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 101.8432 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8168 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5509 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4356 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 101.8432 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 100.551 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 96.4356 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 119.0092 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8907 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.8168 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 120.5296 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 118.1775 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.1789 calculate D2E/DX2 analytically ! ! A25 A(1,13,10) 101.8466 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5565 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.439 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 119.0057 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.8899 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8142 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7446 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.0508 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -35.8222 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 164.484 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) 68.4552 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) -91.2385 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,10) -54.9398 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -177.8327 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 66.4225 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,10) -177.8327 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 59.2744 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -56.4704 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,10) 66.4225 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -56.4704 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -172.2152 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) -177.7442 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 35.8091 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,9) -68.4625 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) -18.0501 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) -164.4969 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) 91.2315 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) 54.957 calculate D2E/DX2 analytically ! ! D23 D(2,5,9,11) 177.8503 calculate D2E/DX2 analytically ! ! D24 D(2,5,9,12) -66.4043 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 177.8503 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -59.2564 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 56.4891 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -66.4043 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 56.4891 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 172.2345 calculate D2E/DX2 analytically ! ! D31 D(5,9,10,13) -68.4625 calculate D2E/DX2 analytically ! ! D32 D(5,9,10,14) 91.2316 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -177.7442 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -18.0501 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 35.8091 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -164.4968 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,1) 68.4552 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) 177.7446 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) -35.8222 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,1) -91.2386 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 18.0508 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 164.484 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 -0.982485 -1.206387 -0.235574 2 6 0 -1.406119 0.000011 0.307856 3 1 0 -1.296110 -2.125803 0.227132 4 1 0 -0.851322 -1.278845 -1.299323 5 6 0 -0.982537 1.206342 -0.235707 6 1 0 -1.776212 0.000077 1.318058 7 1 0 -1.296156 2.125833 0.226848 8 1 0 -0.851167 1.278631 -1.299434 9 6 0 0.982452 1.206410 0.235710 10 6 0 1.406119 0.000109 -0.307856 11 1 0 1.296008 2.125924 -0.226844 12 1 0 0.851078 1.278689 1.299437 13 6 0 0.982570 -1.206319 0.235572 14 1 0 1.776212 0.000203 -1.318057 15 1 0 1.296258 -2.125712 -0.227135 16 1 0 0.851411 -1.278788 1.299321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389308 0.000000 3 H 1.076003 2.130188 0.000000 4 H 1.074251 2.127509 1.801454 0.000000 5 C 2.412729 1.389287 3.378718 2.706409 0.000000 6 H 2.121162 1.075861 2.437208 3.056427 2.121127 7 H 3.378744 2.130205 4.251636 3.757513 1.076001 8 H 2.706355 2.127493 3.757466 2.557476 1.074243 9 C 3.147170 2.676915 4.036776 3.448992 2.020746 10 C 2.676992 2.878850 3.479620 2.777548 2.676915 11 H 4.036818 3.479497 5.000235 4.165775 2.457127 12 H 3.448741 2.777262 4.165431 4.024015 2.392497 13 C 2.020747 2.676992 2.457214 2.392556 3.147170 14 H 3.199694 3.573629 4.043102 2.922371 3.199523 15 H 2.457214 3.479620 2.631868 2.545363 4.036776 16 H 2.392555 2.777547 2.545363 3.106807 3.448992 6 7 8 9 10 6 H 0.000000 7 H 2.437217 0.000000 8 H 3.056415 1.801473 0.000000 9 C 3.199522 2.457127 2.392497 0.000000 10 C 3.573629 3.479497 2.777262 1.389287 0.000000 11 H 4.042831 2.631568 2.545332 1.076001 2.130205 12 H 2.921959 2.545331 3.106729 1.074243 2.127493 13 C 3.199694 4.036818 3.448741 2.412729 1.389308 14 H 4.423666 4.042831 2.921960 2.121127 1.075861 15 H 4.043102 5.000235 4.165431 3.378718 2.130188 16 H 2.922370 4.165775 4.024015 2.706409 2.127509 11 12 13 14 15 11 H 0.000000 12 H 1.801473 0.000000 13 C 3.378744 2.706355 0.000000 14 H 2.437217 3.056415 2.121162 0.000000 15 H 4.251636 3.757466 1.076003 2.437208 0.000000 16 H 3.757513 2.557476 1.074251 3.056427 1.801454 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 0.977241 1.206379 -0.256622 2 6 0 1.412406 -0.000034 0.277584 3 1 0 1.300764 2.125784 0.199241 4 1 0 0.823264 1.278842 -1.317308 5 6 0 0.977205 -1.206350 -0.256756 6 1 0 1.804112 -0.000114 1.279604 7 1 0 1.300655 -2.125852 0.198956 8 1 0 0.823016 -1.278634 -1.317416 9 6 0 -0.977205 -1.206350 0.256756 10 6 0 -1.412406 -0.000034 -0.277584 11 1 0 -1.300656 -2.125852 -0.198956 12 1 0 -0.823016 -1.278634 1.317416 13 6 0 -0.977241 1.206379 0.256622 14 1 0 -1.804112 -0.000114 -1.279603 15 1 0 -1.300763 2.125784 -0.199241 16 1 0 -0.823263 1.278843 1.317308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895548 4.0334699 2.4711582 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 231.7447432953 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\ir511\Desktop\Phys-comp\Chair and Boat TS\allyl1\d)\chair TS_differentiate.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) = -231.619322319 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-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= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.52D-12 7.73D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.23D-12 3.18D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 7.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-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= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 298 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 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03221 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50751 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 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 -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00060 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372892 0.438472 0.387630 0.397060 -0.112718 -0.042395 2 C 0.438472 5.303580 -0.044488 -0.049698 0.438496 0.407692 3 H 0.387630 -0.044488 0.471791 -0.024087 0.003382 -0.002380 4 H 0.397060 -0.049698 -0.024087 0.474378 0.000558 0.002274 5 C -0.112718 0.438496 0.003382 0.000558 5.372955 -0.042401 6 H -0.042395 0.407692 -0.002380 0.002274 -0.042401 0.468774 7 H 0.003382 -0.044484 -0.000062 -0.000042 0.387631 -0.002379 8 H 0.000559 -0.049698 -0.000042 0.001850 0.397064 0.002274 9 C -0.018447 -0.055778 0.000187 0.000460 0.093309 0.000218 10 C -0.055767 -0.052704 0.001084 -0.006374 -0.055778 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010549 -0.000016 12 H 0.000460 -0.006378 -0.000011 -0.000005 -0.020979 0.000397 13 C 0.093367 -0.055768 -0.010547 -0.020976 -0.018447 0.000219 14 H 0.000219 0.000010 -0.000016 0.000397 0.000218 0.000004 15 H -0.010547 0.001084 -0.000291 -0.000563 0.000187 -0.000016 16 H -0.020976 -0.006374 -0.000563 0.000957 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000559 -0.018447 -0.055767 0.000187 0.000460 2 C -0.044484 -0.049698 -0.055778 -0.052704 0.001084 -0.006378 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001850 0.000460 -0.006374 -0.000011 -0.000005 5 C 0.387631 0.397064 0.093309 -0.055778 -0.010549 -0.020979 6 H -0.002379 0.002274 0.000218 0.000010 -0.000016 0.000397 7 H 0.471772 -0.024083 -0.010549 0.001084 -0.000292 -0.000563 8 H -0.024083 0.474367 -0.020979 -0.006378 -0.000563 0.000958 9 C -0.010549 -0.020979 5.372955 0.438496 0.387631 0.397064 10 C 0.001084 -0.006378 0.438496 5.303580 -0.044484 -0.049698 11 H -0.000292 -0.000563 0.387631 -0.044484 0.471772 -0.024083 12 H -0.000563 0.000958 0.397064 -0.049698 -0.024083 0.474367 13 C 0.000187 0.000460 -0.112718 0.438472 0.003382 0.000559 14 H -0.000016 0.000397 -0.042401 0.407692 -0.002379 0.002274 15 H 0.000000 -0.000011 0.003382 -0.044488 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000558 -0.049698 -0.000042 0.001850 13 14 15 16 1 C 0.093367 0.000219 -0.010547 -0.020976 2 C -0.055768 0.000010 0.001084 -0.006374 3 H -0.010547 -0.000016 -0.000291 -0.000563 4 H -0.020976 0.000397 -0.000563 0.000957 5 C -0.018447 0.000218 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112718 -0.042401 0.003382 0.000558 10 C 0.438472 0.407692 -0.044488 -0.049698 11 H 0.003382 -0.002379 -0.000062 -0.000042 12 H 0.000559 0.002274 -0.000042 0.001850 13 C 5.372892 -0.042395 0.387630 0.397060 14 H -0.042395 0.468774 -0.002380 0.002274 15 H 0.387630 -0.002380 0.471791 -0.024087 16 H 0.397060 0.002274 -0.024087 0.474378 Mulliken charges: 1 1 C -0.433378 2 C -0.225049 3 H 0.218412 4 H 0.223821 5 C -0.433388 6 H 0.207327 7 H 0.218424 8 H 0.223830 9 C -0.433388 10 C -0.225049 11 H 0.218424 12 H 0.223830 13 C -0.433378 14 H 0.207327 15 H 0.218412 16 H 0.223822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017722 5 C 0.008866 9 C 0.008866 10 C -0.017722 13 C 0.008856 APT charges: 1 1 C 0.084241 2 C -0.212415 3 H 0.017982 4 H -0.009717 5 C 0.084218 6 H 0.027391 7 H 0.018007 8 H -0.009707 9 C 0.084217 10 C -0.212415 11 H 0.018007 12 H -0.009707 13 C 0.084241 14 H 0.027391 15 H 0.017982 16 H -0.009717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092506 2 C -0.185024 5 C 0.092518 9 C 0.092518 10 C -0.185024 13 C 0.092506 Electronic spatial extent (au): = 569.9675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0021 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6983 YYYY= -308.3066 ZZZZ= -86.4893 XXXY= 0.0000 XXXZ= 13.2312 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6495 ZZZY= 0.0000 XXYY= -111.5106 XXZZ= -73.4667 YYZZ= -68.8261 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317447432953D+02 E-N=-1.001829453549D+03 KE= 2.312256873349D+02 Exact polarizability: 64.156 0.000 70.959 5.794 0.000 49.769 Approx polarizability: 63.855 0.000 69.212 7.389 0.000 45.879 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 --- -817.8882 0.0005 0.0005 0.0008 2.2215 5.8287 Low frequencies --- 8.4547 209.6397 395.8798 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0394347 2.5533646 0.4529858 Diagonal vibrational hyperpolarizability: -0.0000105 0.0085051 -0.0000036 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 -- -817.8882 209.6397 395.8798 Red. masses -- 9.8848 2.2192 6.7692 Frc consts -- 3.8959 0.0575 0.6250 IR Inten -- 5.8302 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9701 Depolar (P) -- 0.2286 0.4193 0.3828 Depolar (U) -- 0.3721 0.5909 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1608 421.9362 496.9467 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3639 0.0000 Raman Activ -- 17.2355 0.0001 3.8875 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9355 574.7022 876.1725 Red. masses -- 1.5776 2.6356 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5215 Raman Activ -- 0.0000 36.1790 0.0000 Depolar (P) -- 0.7500 0.7495 0.7403 Depolar (U) -- 0.8571 0.8568 0.8508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 4 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6022 905.2627 909.6185 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1257 0.0000 Raman Activ -- 9.7565 0.0000 0.7362 Depolar (P) -- 0.7227 0.5076 0.7500 Depolar (U) -- 0.8390 0.6734 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 4 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 5 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 12 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0816 1087.1258 1097.1555 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9038 IR Inten -- 3.5101 0.0000 38.4060 Raman Activ -- 0.0000 36.3176 0.0000 Depolar (P) -- 0.3862 0.1277 0.7500 Depolar (U) -- 0.5572 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 4 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 5 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 7 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 8 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 9 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 12 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 13 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 14 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 15 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3576 1135.2371 1137.1298 Red. masses -- 1.0525 1.7013 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0001 4.3494 2.7744 Raman Activ -- 3.5506 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0833 Depolar (U) -- 0.8571 0.8571 0.1538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 4 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8589 1221.8256 1247.2699 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 -- 20.9701 12.5441 7.7204 Depolar (P) -- 0.6643 0.0862 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 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.0178 1367.9098 1391.3939 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2123 2.9457 0.0000 Raman Activ -- 0.0000 0.0000 23.8398 Depolar (P) -- 0.7500 0.5586 0.2107 Depolar (U) -- 0.8571 0.7168 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9832 1414.2466 1575.2742 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1245 0.0009 0.0000 Depolar (P) -- 0.7500 0.7500 0.3213 Depolar (U) -- 0.8571 0.8571 0.4863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9809 1677.6997 1679.4333 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4853 Raman Activ -- 18.3056 0.0000 0.0000 Depolar (P) -- 0.7500 0.3406 0.7500 Depolar (U) -- 0.8571 0.5082 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 3 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 4 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 11 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7054 1731.9500 3299.1154 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0279 4.4457 6.8005 IR Inten -- 0.0000 0.0000 18.9639 Raman Activ -- 18.7653 3.3495 0.0559 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 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.33 0.17 4 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 5 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.31 0.16 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.24 9 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.31 0.16 12 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 13 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 34 35 36 A A A Frequencies -- 3299.6197 3303.9072 3305.9886 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0214 0.0025 42.1595 Raman Activ -- 48.6034 148.6070 0.0074 Depolar (P) -- 0.7500 0.2703 0.4133 Depolar (U) -- 0.8571 0.4256 0.5849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.10 0.31 0.16 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 4 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 0.05 -0.02 0.33 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 7 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.33 0.04 0.01 0.23 -0.06 -0.02 -0.34 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 12 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.34 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.10 -0.31 0.16 0.10 -0.30 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7720 3319.3662 3372.4064 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6179 0.0001 6.2138 Raman Activ -- 0.0000 320.6058 0.0041 Depolar (P) -- 0.7492 0.1409 0.5994 Depolar (U) -- 0.8566 0.2470 0.7495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 4 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0270 3378.4074 3382.9210 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0002 0.0020 43.3171 Raman Activ -- 124.7144 93.3398 0.0039 Depolar (P) -- 0.6441 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.09 0.28 0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 4 1 0.06 -0.03 0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.37 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.10 -0.29 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 12 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 0.28 -0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 0.06 0.03 0.38 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22795 447.44134 730.32199 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) 0.22026 0.19358 0.11860 Rotational constants (GHZ): 4.58955 4.03347 2.47116 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.3 (Joules/Mol) 95.76848 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.58 603.08 607.07 714.99 (Kelvin) 759.58 826.87 1260.62 1261.23 1302.47 1308.74 1466.23 1564.13 1578.56 1593.24 1633.35 1636.07 1675.97 1757.93 1794.54 1822.95 1968.11 2001.90 2031.53 2034.78 2266.47 2310.65 2413.83 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.57 4772.09 4775.82 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= -231.466706 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 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 0.818909D-57 -57.086764 -131.447133 Total V=0 0.129399D+14 13.111932 30.191340 Vib (Bot) 0.218346D-69 -69.660856 -160.400048 Vib (Bot) 1 0.947554D+00 -0.023396 -0.053871 Vib (Bot) 2 0.451582D+00 -0.345263 -0.794998 Vib (Bot) 3 0.419176D+00 -0.377604 -0.869465 Vib (Bot) 4 0.415535D+00 -0.381392 -0.878188 Vib (Bot) 5 0.331621D+00 -0.479358 -1.103762 Vib (Bot) 6 0.303515D+00 -0.517820 -1.192324 Vib (Bot) 7 0.266555D+00 -0.574213 -1.322174 Vib (V=0) 0.345017D+01 0.537841 1.238425 Vib (V=0) 1 0.157138D+01 0.196282 0.451955 Vib (V=0) 2 0.117374D+01 0.069572 0.160196 Vib (V=0) 3 0.115246D+01 0.061627 0.141902 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095289 Vib (V=0) 6 0.108491D+01 0.035394 0.081498 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 0.128320D+06 5.108294 11.762281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039272 0.000051632 0.000011411 2 6 -0.000023555 0.000002067 0.000015643 3 1 -0.000016067 0.000015063 -0.000003839 4 1 0.000010352 0.000026316 0.000007726 5 6 0.000031286 -0.000054008 0.000013047 6 1 0.000004137 -0.000001915 0.000000725 7 1 -0.000021737 -0.000016574 -0.000005009 8 1 0.000003443 -0.000022574 0.000002915 9 6 -0.000031265 -0.000054047 -0.000013062 10 6 0.000023551 0.000002122 -0.000015636 11 1 0.000021721 -0.000016566 0.000005010 12 1 -0.000003427 -0.000022578 -0.000002912 13 6 -0.000039282 0.000051585 -0.000011407 14 1 -0.000004144 -0.000001918 -0.000000731 15 1 0.000016059 0.000015071 0.000003841 16 1 -0.000010344 0.000026324 -0.000007721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054047 RMS 0.000022258 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074783 RMS 0.000021410 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 0.06712 0.06837 0.07152 0.08317 Eigenvalues --- 0.08361 0.08699 0.10402 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18074 0.36646 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47151 Eigenvalues --- 0.51463 0.54386 Eigenvectors required to have negative eigenvalues: R4 R9 R1 R13 R10 1 0.55171 -0.55167 -0.14749 -0.14749 0.14748 R5 D16 D33 D1 D38 1 0.14748 -0.11264 -0.11264 -0.11262 -0.11262 Angle between quadratic step and forces= 66.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038506 RMS(Int)= 0.00000009 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 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R4 3.81866 -0.00003 0.00000 -0.00060 -0.00060 3.81806 R5 2.62537 -0.00007 0.00000 -0.00003 -0.00003 2.62534 R6 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81866 -0.00001 0.00000 -0.00059 -0.00059 3.81806 R10 2.62537 -0.00007 0.00000 -0.00003 -0.00003 2.62534 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R13 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R14 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.07704 -0.00003 0.00000 0.00003 0.00003 2.07707 A2 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A3 1.77756 0.00002 0.00000 0.00006 0.00006 1.77762 A4 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A5 1.75504 0.00001 0.00000 0.00024 0.00024 1.75528 A6 1.68318 -0.00002 0.00000 -0.00002 -0.00002 1.68316 A7 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A8 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A9 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07710 -0.00003 0.00000 -0.00003 -0.00003 2.07707 A11 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A12 1.77750 0.00001 0.00000 0.00012 0.00012 1.77762 A13 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A14 1.75494 0.00002 0.00000 0.00034 0.00034 1.75528 A15 1.68312 -0.00001 0.00000 0.00004 0.00004 1.68316 A16 1.77750 0.00001 0.00000 0.00012 0.00012 1.77762 A17 1.75495 0.00002 0.00000 0.00034 0.00034 1.75528 A18 1.68312 -0.00001 0.00000 0.00004 0.00004 1.68316 A19 2.07710 -0.00003 0.00000 -0.00003 -0.00003 2.07707 A20 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A21 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A22 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A23 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A24 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A25 1.77756 0.00002 0.00000 0.00006 0.00006 1.77762 A26 1.75504 0.00001 0.00000 0.00024 0.00024 1.75528 A27 1.68318 -0.00002 0.00000 -0.00002 -0.00002 1.68316 A28 2.07704 -0.00003 0.00000 0.00003 0.00003 2.07707 A29 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A30 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D2 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D3 -0.62522 0.00000 0.00000 0.00018 0.00018 -0.62503 D4 2.87079 0.00000 0.00000 0.00025 0.00025 2.87103 D5 1.19477 -0.00001 0.00000 0.00011 0.00011 1.19487 D6 -1.59241 -0.00001 0.00000 0.00017 0.00017 -1.59224 D7 -0.95888 -0.00003 0.00000 -0.00062 -0.00062 -0.95950 D8 -3.10377 -0.00001 0.00000 -0.00077 -0.00077 -3.10453 D9 1.15929 -0.00002 0.00000 -0.00090 -0.00090 1.15839 D10 -3.10377 -0.00001 0.00000 -0.00077 -0.00077 -3.10453 D11 1.03453 0.00000 0.00000 -0.00092 -0.00092 1.03362 D12 -0.98559 -0.00001 0.00000 -0.00105 -0.00105 -0.98664 D13 1.15929 -0.00002 0.00000 -0.00090 -0.00090 1.15839 D14 -0.98559 -0.00001 0.00000 -0.00105 -0.00105 -0.98664 D15 -3.00572 -0.00002 0.00000 -0.00118 -0.00118 -3.00690 D16 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D17 0.62499 0.00001 0.00000 0.00005 0.00005 0.62503 D18 -1.19490 0.00001 0.00000 0.00002 0.00002 -1.19487 D19 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D20 -2.87101 0.00000 0.00000 -0.00002 -0.00002 -2.87103 D21 1.59229 0.00001 0.00000 -0.00005 -0.00005 1.59224 D22 0.95918 0.00003 0.00000 0.00032 0.00032 0.95950 D23 3.10407 0.00001 0.00000 0.00046 0.00046 3.10453 D24 -1.15897 0.00002 0.00000 0.00058 0.00058 -1.15839 D25 3.10407 0.00001 0.00000 0.00046 0.00046 3.10453 D26 -1.03422 -0.00001 0.00000 0.00060 0.00060 -1.03362 D27 0.98592 0.00001 0.00000 0.00072 0.00072 0.98664 D28 -1.15897 0.00002 0.00000 0.00058 0.00058 -1.15839 D29 0.98592 0.00001 0.00000 0.00072 0.00072 0.98664 D30 3.00606 0.00002 0.00000 0.00084 0.00084 3.00690 D31 -1.19490 0.00001 0.00000 0.00002 0.00002 -1.19487 D32 1.59229 0.00001 0.00000 -0.00005 -0.00005 1.59224 D33 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D34 -0.31503 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D35 0.62499 0.00001 0.00000 0.00005 0.00005 0.62503 D36 -2.87101 0.00000 0.00000 -0.00002 -0.00002 -2.87103 D37 1.19477 -0.00001 0.00000 0.00011 0.00011 1.19487 D38 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D39 -0.62522 0.00000 0.00000 0.00018 0.00018 -0.62503 D40 -1.59241 -0.00001 0.00000 0.00017 0.00017 -1.59224 D41 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D42 2.87079 0.00000 0.00000 0.00025 0.00025 2.87103 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.589929D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0207 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0057 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8899 -DE/DX = 0.0 ! ! A3 A(2,1,13) 101.8466 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8142 -DE/DX = 0.0 ! ! A5 A(3,1,13) 100.5565 -DE/DX = 0.0 ! ! A6 A(4,1,13) 96.439 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.5296 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.1789 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.1775 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.0092 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8907 -DE/DX = 0.0 ! ! A12 A(2,5,9) 101.8432 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8168 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5509 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4356 -DE/DX = 0.0 ! ! A16 A(5,9,10) 101.8432 -DE/DX = 0.0 ! ! A17 A(5,9,11) 100.551 -DE/DX = 0.0 ! ! A18 A(5,9,12) 96.4356 -DE/DX = 0.0 ! ! A19 A(10,9,11) 119.0092 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8907 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.8168 -DE/DX = 0.0 ! ! A22 A(9,10,13) 120.5296 -DE/DX = 0.0 ! ! A23 A(9,10,14) 118.1775 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.1789 -DE/DX = 0.0 ! ! A25 A(1,13,10) 101.8466 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5565 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.439 -DE/DX = 0.0 ! ! A28 A(10,13,15) 119.0057 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.8899 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7446 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0508 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -35.8222 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 164.484 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) 68.4552 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) -91.2385 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) -54.9398 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -177.8327 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 66.4225 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) -177.8327 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 59.2744 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -56.4704 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) 66.4225 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -56.4704 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -172.2152 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -177.7442 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 35.8091 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) -68.4625 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -18.0501 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -164.4969 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) 91.2315 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) 54.957 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) 177.8503 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) -66.4043 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 177.8503 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -59.2564 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 56.4891 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -66.4043 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 56.4891 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 172.2345 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) -68.4625 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) 91.2316 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.7442 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -18.0501 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 35.8091 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -164.4968 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) 68.4552 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.7446 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -35.8222 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) -91.2386 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 18.0508 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 164.484 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RHF|3-21G|C6H10|IR511|29-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.9824853867,-1.2063870461,-0.2355735517|C,-1 .4061185109,0.0000106765,0.3078564561|H,-1.2961095319,-2.1258030687,0. 2271321987|H,-0.8513222298,-1.2788450127,-1.2993225975|C,-0.9825365062 ,1.2063417341,-0.2357072795|H,-1.7762116834,0.0000770977,1.3180581184| H,-1.2961561415,2.1258326423,0.2268482775|H,-0.8511671306,1.2786310719 ,-1.2994342387|C,0.9824522589,1.2064101,0.2357098192|C,1.4061187224,0. 0001094143,-0.3078555958|H,1.2960079226,2.1259235326,-0.2268443364|H,0 .851077511,1.2786887525,1.2994368366|C,0.9825697924,-1.2063187305,0.23 55724152|H,1.7762123625,0.0002032705,-1.3180570775|H,1.2962583512,-2.1 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00072,0.00002174,0.00001657,0.00000501,-0.00000344,0.00002257,-0.00000 291,0.00003127,0.00005405,0.00001306,-0.00002355,-0.00000212,0.0000156 4,-0.00002172,0.00001657,-0.00000501,0.00000343,0.00002258,0.00000291, 0.00003928,-0.00005159,0.00001141,0.00000414,0.00000192,0.00000073,-0. 00001606,-0.00001507,-0.00000384,0.00001034,-0.00002632,0.00000772|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 11:45:17 2013.