Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5184. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2 B3LYP .chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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 0.3833 -1.41431 0.5124 C 1.25485 -0.69913 -0.28663 H 0.27136 -2.49821 0.37034 H 0.08915 -1.0472 1.50759 H 1.84263 -1.22328 -1.05724 C 1.25534 0.69834 -0.28672 C 0.38425 1.41415 0.51221 H 1.84328 1.22198 -1.05756 H 0.27319 2.49815 0.37032 H 0.08987 1.04717 1.50737 C -1.45622 -0.69102 -0.25219 C -1.4559 0.69188 -0.25192 H -2.00137 -1.24108 0.5293 H -1.30101 -1.24084 -1.19177 H -2.00028 1.2419 0.53011 H -1.30057 1.24199 -1.1913 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C12 and C7 Dist= 4.01D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3975 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.1194 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9993 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.245 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.3346 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.7469 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 101.6292 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 88.8774 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.6471 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.1855 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.3898 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 121.1817 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.3902 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6478 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 120.0037 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.2375 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 99.3428 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.7454 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 101.6465 calculate D2E/DX2 analytically ! ! A18 A(10,7,12) 88.862 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.9387 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.1827 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 90.8652 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 119.9954 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0092 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.2692 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 109.9417 calculate D2E/DX2 analytically ! ! A26 A(7,12,15) 90.1694 calculate D2E/DX2 analytically ! ! A27 A(7,12,16) 90.8519 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 119.9969 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.009 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.2783 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.6495 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 169.0881 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 155.6467 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -34.6158 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) -109.9657 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 59.7718 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -51.8586 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -174.0649 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 70.6596 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -175.3044 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 62.4894 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -52.7861 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 69.6441 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -52.5621 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -167.8376 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -0.0012 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) -169.847 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,7) 169.8618 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,8) 0.016 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) -169.1061 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) 34.6112 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,12) -59.7617 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 0.6139 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -155.6688 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) 109.9583 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) 51.821 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) 174.0238 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) -70.6919 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) 175.2802 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) -62.517 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) 52.7672 calculate D2E/DX2 analytically ! ! D32 D(10,7,12,11) -69.6719 calculate D2E/DX2 analytically ! ! D33 D(10,7,12,15) 52.5309 calculate D2E/DX2 analytically ! ! D34 D(10,7,12,16) 167.8151 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,7) 0.0229 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) -102.2799 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) 103.1913 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,7) 102.3397 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 0.0369 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) -154.4919 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) -103.1604 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 154.5368 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 0.008 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 0.383300 -1.414313 0.512396 2 6 0 1.254848 -0.699134 -0.286630 3 1 0 0.271361 -2.498212 0.370338 4 1 0 0.089154 -1.047203 1.507585 5 1 0 1.842635 -1.223284 -1.057239 6 6 0 1.255339 0.698339 -0.286723 7 6 0 0.384254 1.414149 0.512211 8 1 0 1.843275 1.221981 -1.057561 9 1 0 0.273194 2.498146 0.370316 10 1 0 0.089872 1.047166 1.507374 11 6 0 -1.456218 -0.691016 -0.252191 12 6 0 -1.455901 0.691881 -0.251922 13 1 0 -2.001367 -1.241078 0.529302 14 1 0 -1.301007 -1.240844 -1.191773 15 1 0 -2.000275 1.241903 0.530111 16 1 0 -1.300569 1.241993 -1.191303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381854 0.000000 3 H 1.098884 2.153029 0.000000 4 H 1.100770 2.167764 1.852555 0.000000 5 H 2.151721 1.101846 2.476351 3.111916 0.000000 6 C 2.421228 1.397474 3.408501 2.761602 2.152034 7 C 2.828463 2.421167 3.916560 2.671349 3.397956 8 H 3.397990 2.152037 4.283648 3.847871 2.445265 9 H 3.916586 3.408493 4.996358 3.727834 4.283702 10 H 2.671135 2.761374 3.727666 2.094369 3.847643 11 C 2.119334 2.711297 2.576437 2.368936 3.437127 12 C 2.898774 3.047012 3.680670 2.916757 3.898298 13 H 2.391011 3.400351 2.602105 2.316227 4.158579 14 H 2.402327 2.764982 2.548236 3.042463 3.146568 15 H 3.568926 3.876921 4.378849 3.249797 4.833713 16 H 3.576865 3.334151 4.347277 3.802071 3.996911 6 7 8 9 10 6 C 0.000000 7 C 1.381835 0.000000 8 H 1.101844 2.151710 0.000000 9 H 2.153047 1.098871 2.476406 0.000000 10 H 2.167666 1.100767 3.111893 1.852525 0.000000 11 C 3.046973 2.898856 3.898056 3.680915 2.916803 12 C 2.711471 2.119372 3.437241 2.576731 2.368705 13 H 3.877289 3.569553 4.833846 4.379578 3.250533 14 H 3.333835 3.576682 3.996252 4.347215 3.801964 15 H 3.400251 2.390809 4.158603 2.602372 2.315531 16 H 2.765229 2.402129 3.146752 2.548197 3.042062 11 12 13 14 15 11 C 0.000000 12 C 1.382897 0.000000 13 H 1.100221 2.155034 0.000000 14 H 1.099644 2.154701 1.858119 0.000000 15 H 2.155034 1.100201 2.482981 3.101273 0.000000 16 H 2.154688 1.099631 3.101167 2.482836 1.858185 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 -0.383300 1.414313 0.512396 2 6 0 -1.254848 0.699134 -0.286630 3 1 0 -0.271361 2.498212 0.370338 4 1 0 -0.089154 1.047203 1.507585 5 1 0 -1.842635 1.223284 -1.057239 6 6 0 -1.255339 -0.698339 -0.286723 7 6 0 -0.384254 -1.414149 0.512211 8 1 0 -1.843275 -1.221981 -1.057561 9 1 0 -0.273194 -2.498146 0.370316 10 1 0 -0.089872 -1.047166 1.507374 11 6 0 1.456218 0.691016 -0.252191 12 6 0 1.455901 -0.691881 -0.251922 13 1 0 2.001367 1.241078 0.529302 14 1 0 1.301007 1.240844 -1.191773 15 1 0 2.000275 -1.241903 0.530111 16 1 0 1.300569 -1.241993 -1.191303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764682 3.8581395 2.4541033 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6229910331 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541180579 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573655. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 1.55D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-02 4.09D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-04 1.90D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-07 7.06D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-10 1.48D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.15D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 249 with 51 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. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18910 -10.18908 -10.18317 -10.18257 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80660 -0.73844 -0.71278 -0.61431 Alpha occ. eigenvalues -- -0.57356 -0.50904 -0.48555 -0.46151 -0.41833 Alpha occ. eigenvalues -- -0.40155 -0.39780 -0.36360 -0.35366 -0.33751 Alpha occ. eigenvalues -- -0.33229 -0.22539 -0.21155 Alpha virt. eigenvalues -- 0.00309 0.02651 0.08947 0.10637 0.13488 Alpha virt. eigenvalues -- 0.13642 0.14417 0.14923 0.17124 0.20231 Alpha virt. eigenvalues -- 0.20237 0.23633 0.24777 0.29438 0.32705 Alpha virt. eigenvalues -- 0.36784 0.42894 0.47526 0.50830 0.51991 Alpha virt. eigenvalues -- 0.56070 0.56469 0.58043 0.61248 0.63515 Alpha virt. eigenvalues -- 0.64129 0.65382 0.68949 0.69745 0.75286 Alpha virt. eigenvalues -- 0.76193 0.81581 0.84577 0.85527 0.85817 Alpha virt. eigenvalues -- 0.86436 0.87624 0.88831 0.92999 0.94786 Alpha virt. eigenvalues -- 0.95459 0.97815 1.02249 1.07188 1.10050 Alpha virt. eigenvalues -- 1.13936 1.18510 1.26407 1.27584 1.40322 Alpha virt. eigenvalues -- 1.46963 1.50324 1.56766 1.64388 1.64831 Alpha virt. eigenvalues -- 1.73135 1.78251 1.79335 1.93906 1.94392 Alpha virt. eigenvalues -- 1.96303 1.96760 2.01133 2.05135 2.06805 Alpha virt. eigenvalues -- 2.09557 2.14004 2.20945 2.21757 2.23273 Alpha virt. eigenvalues -- 2.27596 2.29256 2.44901 2.52527 2.58072 Alpha virt. eigenvalues -- 2.60874 2.61714 2.66865 2.70984 2.87613 Alpha virt. eigenvalues -- 3.05407 4.14008 4.23686 4.27676 4.30718 Alpha virt. eigenvalues -- 4.44649 4.54438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122620 0.532736 0.361271 0.369182 -0.059936 -0.044846 2 C 0.532736 4.797700 -0.027429 -0.028646 0.369458 0.589117 3 H 0.361271 -0.027429 0.574311 -0.040175 -0.006837 0.005410 4 H 0.369182 -0.028646 -0.040175 0.570063 0.004944 -0.013276 5 H -0.059936 0.369458 -0.006837 0.004944 0.617869 -0.043503 6 C -0.044846 0.589117 0.005410 -0.013276 -0.043503 4.797632 7 C -0.035492 -0.044843 0.000518 0.005826 0.006701 0.532762 8 H 0.006701 -0.043505 -0.000154 -0.000027 -0.008154 0.369461 9 H 0.000518 0.005411 -0.000009 -0.000094 -0.000154 -0.027427 10 H 0.005836 -0.013287 -0.000094 0.007048 -0.000027 -0.028644 11 C 0.135020 -0.027112 -0.008551 -0.021420 0.001085 -0.033081 12 C -0.021043 -0.033081 0.001570 -0.008323 0.000023 -0.027113 13 H -0.014064 0.000670 0.000297 -0.003813 -0.000079 0.000970 14 H -0.015470 -0.004248 -0.001428 0.001794 0.000784 0.000701 15 H 0.001381 0.000970 -0.000044 0.000790 0.000009 0.000671 16 H 0.001287 0.000700 -0.000047 -0.000008 -0.000015 -0.004255 7 8 9 10 11 12 1 C -0.035492 0.006701 0.000518 0.005836 0.135020 -0.021043 2 C -0.044843 -0.043505 0.005411 -0.013287 -0.027112 -0.033081 3 H 0.000518 -0.000154 -0.000009 -0.000094 -0.008551 0.001570 4 H 0.005826 -0.000027 -0.000094 0.007048 -0.021420 -0.008323 5 H 0.006701 -0.008154 -0.000154 -0.000027 0.001085 0.000023 6 C 0.532762 0.369461 -0.027427 -0.028644 -0.033081 -0.027113 7 C 5.122641 -0.059940 0.361273 0.369180 -0.021033 0.135007 8 H -0.059940 0.617876 -0.006837 0.004945 0.000023 0.001085 9 H 0.361273 -0.006837 0.574310 -0.040177 0.001570 -0.008547 10 H 0.369180 0.004945 -0.040177 0.570083 -0.008320 -0.021429 11 C -0.021033 0.000023 0.001570 -0.008320 5.055281 0.538503 12 C 0.135007 0.001085 -0.008547 -0.021429 0.538503 5.055275 13 H 0.001383 0.000009 -0.000044 0.000787 0.373472 -0.037915 14 H 0.001284 -0.000015 -0.000047 -0.000008 0.381346 -0.034279 15 H -0.014073 -0.000079 0.000299 -0.003817 -0.037922 0.373481 16 H -0.015471 0.000784 -0.001429 0.001793 -0.034283 0.381361 13 14 15 16 1 C -0.014064 -0.015470 0.001381 0.001287 2 C 0.000670 -0.004248 0.000970 0.000700 3 H 0.000297 -0.001428 -0.000044 -0.000047 4 H -0.003813 0.001794 0.000790 -0.000008 5 H -0.000079 0.000784 0.000009 -0.000015 6 C 0.000970 0.000701 0.000671 -0.004255 7 C 0.001383 0.001284 -0.014073 -0.015471 8 H 0.000009 -0.000015 -0.000079 0.000784 9 H -0.000044 -0.000047 0.000299 -0.001429 10 H 0.000787 -0.000008 -0.003817 0.001793 11 C 0.373472 0.381346 -0.037922 -0.034283 12 C -0.037915 -0.034279 0.373481 0.381361 13 H 0.574318 -0.038601 -0.008048 0.004507 14 H -0.038601 0.558409 0.004508 -0.008098 15 H -0.008048 0.004508 0.574321 -0.038594 16 H 0.004507 -0.008098 -0.038594 0.558379 Mulliken charges: 1 1 C -0.345700 2 C -0.074610 3 H 0.141392 4 H 0.156137 5 H 0.117833 6 C -0.074577 7 C -0.345722 8 H 0.117830 9 H 0.141386 10 H 0.156131 11 C -0.294578 12 C -0.294576 13 H 0.146152 14 H 0.153368 15 H 0.146148 16 H 0.153388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048171 2 C 0.043223 6 C 0.043252 7 C -0.048206 11 C 0.004942 12 C 0.004959 APT charges: 1 1 C -0.800139 2 C -0.506383 3 H 0.510973 4 H 0.331738 5 H 0.486360 6 C -0.506231 7 C -0.800141 8 H 0.486319 9 H 0.511044 10 H 0.331666 11 C -0.855978 12 C -0.855828 13 H 0.448164 14 H 0.385205 15 H 0.447995 16 H 0.385235 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042572 2 C -0.020022 6 C -0.019912 7 C 0.042568 11 C -0.022609 12 C -0.022598 Electronic spatial extent (au): = 581.8839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4786 Y= 0.0000 Z= 0.0508 Tot= 0.4813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1556 YY= -35.7497 ZZ= -36.9499 XY= 0.0022 XZ= 2.6903 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2039 YY= 2.2020 ZZ= 1.0018 XY= 0.0022 XZ= 2.6903 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8922 YYY= -0.0019 ZZZ= 0.4780 XYY= 1.1896 XXY= 0.0037 XXZ= -1.2456 XZZ= 0.9436 YZZ= -0.0011 YYZ= -1.5376 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5508 YYYY= -310.6950 ZZZZ= -106.8389 XXXY= 0.0117 XXXZ= 16.2796 YYYX= 0.0107 YYYZ= -0.0051 ZZZX= 3.0108 ZZZY= -0.0005 XXYY= -115.3672 XXZZ= -77.2162 YYZZ= -72.4074 XXYZ= -0.0020 YYXZ= 4.6872 ZZXY= -0.0006 N-N= 2.286229910331D+02 E-N=-9.993269665806D+02 KE= 2.321131300914D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.875 0.003 132.879 8.562 -0.002 76.638 Calling FoFJK, ICntrl= 100147 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 -0.026217146 -0.006283592 0.005129304 2 6 0.024515653 0.010494089 -0.008698987 3 1 0.004019476 0.006744834 0.004185353 4 1 0.006169211 -0.004928295 -0.007834494 5 1 -0.006252041 0.003549260 0.004966981 6 6 0.024487091 -0.010519674 -0.008715172 7 6 -0.026195003 0.006287342 0.005166332 8 1 -0.006239361 -0.003545081 0.004978083 9 1 0.003998875 -0.006743901 0.004169613 10 1 0.006180672 0.004931911 -0.007828154 11 6 0.006586778 -0.036588955 0.004345044 12 6 0.006628581 0.036580697 0.004344399 13 1 -0.001059706 0.005221172 -0.009890883 14 1 -0.007759601 0.005729688 0.007793766 15 1 -0.001094409 -0.005210783 -0.009903288 16 1 -0.007769069 -0.005718711 0.007792100 ------------------------------------------------------------------- Cartesian Forces: Max 0.036588955 RMS 0.012075240 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023433784 RMS 0.005386596 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04507 0.00172 0.00573 0.01282 0.01483 Eigenvalues --- 0.01563 0.01982 0.02480 0.03135 0.03227 Eigenvalues --- 0.03395 0.03426 0.04281 0.04777 0.05274 Eigenvalues --- 0.05390 0.05455 0.05562 0.06153 0.06259 Eigenvalues --- 0.06685 0.07261 0.07612 0.11876 0.12160 Eigenvalues --- 0.13236 0.16999 0.17311 0.32774 0.32784 Eigenvalues --- 0.32807 0.32978 0.33027 0.33093 0.33433 Eigenvalues --- 0.33475 0.33714 0.33737 0.38523 0.46631 Eigenvalues --- 0.46872 0.51956 Eigenvectors required to have negative eigenvalues: R4 R11 D40 D42 D4 1 -0.56431 -0.56424 0.20122 -0.20108 -0.17900 D21 D24 D3 R12 A18 1 0.17900 0.16391 -0.16390 0.12285 0.10659 RFO step: Lambda0=4.611082954D-03 Lambda=-9.24105341D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.04713792 RMS(Int)= 0.00056872 Iteration 2 RMS(Cart)= 0.00052944 RMS(Int)= 0.00031120 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 0.01712 0.00000 0.00373 0.00351 2.61483 R2 2.07659 -0.00760 0.00000 -0.01865 -0.01865 2.05794 R3 2.08015 -0.01038 0.00000 -0.02771 -0.02771 2.05244 R4 4.00496 0.00037 0.00000 0.19481 0.19495 4.19991 R5 2.08219 -0.00850 0.00000 -0.02055 -0.02055 2.06164 R6 2.64084 -0.00737 0.00000 0.01077 0.01035 2.65120 R7 2.61129 0.01714 0.00000 0.00375 0.00353 2.61482 R8 2.08218 -0.00850 0.00000 -0.02055 -0.02055 2.06164 R9 2.07657 -0.00760 0.00000 -0.01863 -0.01863 2.05794 R10 2.08015 -0.01038 0.00000 -0.02771 -0.02771 2.05244 R11 4.00503 0.00038 0.00000 0.19488 0.19501 4.20005 R12 2.61330 0.02343 0.00000 0.00702 0.00743 2.62073 R13 2.07912 -0.00911 0.00000 -0.02292 -0.02292 2.05620 R14 2.07803 -0.01062 0.00000 -0.02555 -0.02555 2.05247 R15 2.07908 -0.00910 0.00000 -0.02289 -0.02289 2.05619 R16 2.07800 -0.01062 0.00000 -0.02554 -0.02554 2.05246 A1 2.09438 -0.00120 0.00000 0.00144 0.00041 2.09480 A2 2.11612 -0.00160 0.00000 -0.00608 -0.00545 2.11067 A3 1.73372 0.00879 0.00000 0.03038 0.02984 1.76355 A4 2.00271 -0.00012 0.00000 -0.00076 -0.00044 2.00227 A5 1.77376 -0.00021 0.00000 0.02553 0.02568 1.79945 A6 1.55120 -0.00172 0.00000 -0.04552 -0.04555 1.50566 A7 2.08824 0.00009 0.00000 -0.01229 -0.01251 2.07573 A8 2.11509 -0.00198 0.00000 0.00958 0.00943 2.12451 A9 2.06629 0.00156 0.00000 -0.00324 -0.00357 2.06273 A10 2.11502 -0.00197 0.00000 0.00963 0.00948 2.12450 A11 2.06630 0.00156 0.00000 -0.00326 -0.00359 2.06271 A12 2.08825 0.00009 0.00000 -0.01230 -0.01252 2.07573 A13 2.09446 -0.00120 0.00000 0.00139 0.00036 2.09482 A14 2.11599 -0.00160 0.00000 -0.00599 -0.00536 2.11063 A15 1.73386 0.00878 0.00000 0.03032 0.02977 1.76363 A16 2.00268 -0.00012 0.00000 -0.00075 -0.00043 2.00225 A17 1.77407 -0.00023 0.00000 0.02537 0.02553 1.79959 A18 1.55094 -0.00171 0.00000 -0.04542 -0.04545 1.50549 A19 1.91879 -0.00293 0.00000 -0.01092 -0.01063 1.90816 A20 1.57399 0.00410 0.00000 0.00265 0.00256 1.57655 A21 1.58590 0.00390 0.00000 0.00039 0.00025 1.58614 A22 2.09432 -0.00058 0.00000 0.00362 0.00334 2.09765 A23 2.09456 -0.00094 0.00000 0.00033 0.00054 2.09510 A24 2.01183 -0.00053 0.00000 -0.00041 -0.00040 2.01142 A25 1.91884 -0.00295 0.00000 -0.01095 -0.01067 1.90818 A26 1.57375 0.00412 0.00000 0.00283 0.00274 1.57650 A27 1.58566 0.00391 0.00000 0.00043 0.00029 1.58596 A28 2.09434 -0.00058 0.00000 0.00360 0.00331 2.09765 A29 2.09455 -0.00093 0.00000 0.00036 0.00057 2.09513 A30 2.01199 -0.00054 0.00000 -0.00050 -0.00050 2.01149 D1 -0.01134 0.00498 0.00000 0.07587 0.07575 0.06441 D2 2.95114 0.00303 0.00000 0.03658 0.03622 2.98737 D3 2.71655 -0.00326 0.00000 0.06050 0.06053 2.77708 D4 -0.60416 -0.00521 0.00000 0.02121 0.02100 -0.58316 D5 -1.91926 -0.00018 0.00000 0.02398 0.02360 -1.89566 D6 1.04321 -0.00214 0.00000 -0.01531 -0.01592 1.02729 D7 -0.90510 0.00142 0.00000 0.02384 0.02368 -0.88142 D8 -3.03801 0.00096 0.00000 0.02130 0.02142 -3.01659 D9 1.23324 0.00138 0.00000 0.02165 0.02177 1.25501 D10 -3.05964 -0.00035 0.00000 0.00300 0.00233 -3.05731 D11 1.09065 -0.00080 0.00000 0.00045 0.00007 1.09072 D12 -0.92129 -0.00039 0.00000 0.00081 0.00042 -0.92087 D13 1.21552 0.00016 0.00000 0.01180 0.01149 1.22701 D14 -0.91738 -0.00029 0.00000 0.00925 0.00923 -0.90815 D15 -2.92932 0.00012 0.00000 0.00961 0.00958 -2.91973 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D17 -2.96439 0.00207 0.00000 0.03958 0.03999 -2.92440 D18 2.96465 -0.00207 0.00000 -0.03971 -0.04013 2.92452 D19 0.00028 0.00000 0.00000 -0.00015 -0.00016 0.00012 D20 -2.95146 -0.00303 0.00000 -0.03638 -0.03602 -2.98748 D21 0.60408 0.00521 0.00000 -0.02116 -0.02095 0.58313 D22 -1.04304 0.00213 0.00000 0.01527 0.01588 -1.02716 D23 0.01071 -0.00497 0.00000 -0.07549 -0.07537 -0.06466 D24 -2.71693 0.00327 0.00000 -0.06027 -0.06030 -2.77723 D25 1.91913 0.00018 0.00000 -0.02384 -0.02347 1.89567 D26 0.90445 -0.00142 0.00000 -0.02373 -0.02356 0.88088 D27 3.03729 -0.00096 0.00000 -0.02114 -0.02126 3.01603 D28 -1.23381 -0.00138 0.00000 -0.02159 -0.02170 -1.25551 D29 3.05922 0.00035 0.00000 -0.00299 -0.00233 3.05689 D30 -1.09113 0.00080 0.00000 -0.00040 -0.00002 -1.09115 D31 0.92096 0.00038 0.00000 -0.00085 -0.00047 0.92049 D32 -1.21600 -0.00016 0.00000 -0.01178 -0.01148 -1.22748 D33 0.91684 0.00029 0.00000 -0.00919 -0.00917 0.90766 D34 2.92893 -0.00013 0.00000 -0.00964 -0.00962 2.91931 D35 0.00040 0.00000 0.00000 -0.00010 -0.00010 0.00030 D36 -1.78512 -0.00291 0.00000 0.00190 0.00198 -1.78314 D37 1.80103 0.00246 0.00000 -0.00680 -0.00665 1.79438 D38 1.78617 0.00290 0.00000 -0.00228 -0.00237 1.78380 D39 0.00064 -0.00001 0.00000 -0.00029 -0.00029 0.00036 D40 -2.69639 0.00536 0.00000 -0.00898 -0.00892 -2.70531 D41 -1.80049 -0.00246 0.00000 0.00665 0.00651 -1.79398 D42 2.69718 -0.00537 0.00000 0.00865 0.00859 2.70576 D43 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00009 Item Value Threshold Converged? Maximum Force 0.023434 0.000450 NO RMS Force 0.005387 0.000300 NO Maximum Displacement 0.155304 0.001800 NO RMS Displacement 0.047131 0.001200 NO Predicted change in Energy=-2.360850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421536 -1.429207 0.510676 2 6 0 1.306540 -0.701908 -0.265505 3 1 0 0.345546 -2.508201 0.384369 4 1 0 0.095591 -1.061185 1.479150 5 1 0 1.875695 -1.217424 -1.040439 6 6 0 1.307023 0.701045 -0.265551 7 6 0 0.422516 1.428986 0.510585 8 1 0 1.876441 1.216106 -1.040595 9 1 0 0.347315 2.508038 0.384312 10 1 0 0.096325 1.061193 1.479063 11 6 0 -1.527587 -0.692953 -0.262847 12 6 0 -1.527251 0.693877 -0.262614 13 1 0 -2.051401 -1.240070 0.518325 14 1 0 -1.383190 -1.236551 -1.191992 15 1 0 -2.050521 1.240984 0.518925 16 1 0 -1.382683 1.237744 -1.191570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383709 0.000000 3 H 1.089017 2.146751 0.000000 4 H 1.086105 2.153903 1.831633 0.000000 5 H 2.136676 1.090971 2.457140 3.088933 0.000000 6 C 2.434047 1.402953 3.412637 2.759892 2.145778 7 C 2.858193 2.434035 3.939961 2.691830 3.394244 8 H 3.394240 2.145770 4.271373 3.834918 2.433531 9 H 3.939971 3.412642 5.016239 3.741842 4.271408 10 H 2.691770 2.759830 3.741796 2.122377 3.834859 11 C 2.222496 2.834142 2.687497 2.409327 3.530163 12 C 2.983829 3.158892 3.765536 2.957634 3.979714 13 H 2.480172 3.489954 2.715043 2.358975 4.225204 14 H 2.488620 2.894628 2.662806 3.058193 3.262464 15 H 3.638826 3.957274 4.451475 3.290564 4.887797 16 H 3.642179 3.442639 4.416159 3.821401 4.082612 6 7 8 9 10 6 C 0.000000 7 C 1.383704 0.000000 8 H 1.090971 2.136673 0.000000 9 H 2.146761 1.089015 2.457167 0.000000 10 H 2.153874 1.086104 3.088929 1.831621 0.000000 11 C 3.158837 2.983910 3.979548 3.765689 2.957763 12 C 2.834285 2.222569 3.530311 2.687693 2.409223 13 H 3.957449 3.639256 4.887839 4.451979 3.291133 14 H 3.442356 3.642036 4.082112 4.416031 3.821403 15 H 3.489991 2.480187 4.225370 2.715358 2.358630 16 H 2.894836 2.488503 3.262690 2.662695 3.057926 11 12 13 14 15 11 C 0.000000 12 C 1.386830 0.000000 13 H 1.088094 2.150523 0.000000 14 H 1.086121 2.147335 1.836219 0.000000 15 H 2.150521 1.088091 2.481054 3.083950 0.000000 16 H 2.147350 1.086117 3.083907 2.474295 1.836249 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 -0.427434 1.429102 0.500722 2 6 0 -1.297315 0.701625 -0.292205 3 1 0 -0.349281 2.508115 0.375900 4 1 0 -0.119941 1.061135 1.475234 5 1 0 -1.851697 1.217030 -1.077848 6 6 0 -1.297494 -0.701329 -0.292276 7 6 0 -0.427795 -1.429091 0.500581 8 1 0 -1.851915 -1.216501 -1.078045 9 1 0 -0.349967 -2.508125 0.375754 10 1 0 -0.120215 -1.061242 1.475109 11 6 0 1.536247 0.693280 -0.235491 12 6 0 1.536206 -0.693550 -0.235280 13 1 0 2.044949 1.240498 0.555536 14 1 0 1.409482 1.236860 -1.167214 15 1 0 2.044592 -1.240556 0.556092 16 1 0 1.409500 -1.237434 -1.166829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3489844 3.5903751 2.3233169 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5923501768 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000002 0.008403 -0.000106 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543585233 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0102 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 -0.007192832 -0.001208087 -0.001258316 2 6 0.006566341 0.002575712 -0.000729598 3 1 0.001374549 0.000942214 0.001450132 4 1 0.001383566 -0.000884458 -0.000726420 5 1 -0.001370921 0.000596158 0.000512545 6 6 0.006554661 -0.002581164 -0.000737484 7 6 -0.007184260 0.001207729 -0.001243883 8 1 -0.001365405 -0.000594508 0.000517455 9 1 0.001367986 -0.000943310 0.001443842 10 1 0.001387957 0.000885456 -0.000724416 11 6 0.002956681 -0.007801821 0.001842966 12 6 0.002969108 0.007800278 0.001843687 13 1 -0.001347074 0.001087471 -0.001973377 14 1 -0.002369774 0.000969228 0.000881609 15 1 -0.001358464 -0.001084383 -0.001980216 16 1 -0.002372118 -0.000966517 0.000881475 ------------------------------------------------------------------- Cartesian Forces: Max 0.007801821 RMS 0.002906858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005328432 RMS 0.001271673 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04222 0.00172 0.00573 0.01292 0.01483 Eigenvalues --- 0.01627 0.01982 0.02480 0.03123 0.03226 Eigenvalues --- 0.03361 0.03425 0.04189 0.04775 0.05274 Eigenvalues --- 0.05389 0.05443 0.05562 0.06152 0.06206 Eigenvalues --- 0.06567 0.07244 0.07610 0.11870 0.12142 Eigenvalues --- 0.13228 0.16854 0.17307 0.32779 0.32784 Eigenvalues --- 0.32833 0.32978 0.33027 0.33099 0.33433 Eigenvalues --- 0.33518 0.33737 0.33766 0.38358 0.46599 Eigenvalues --- 0.46864 0.51914 Eigenvectors required to have negative eigenvalues: R4 R11 D40 D42 D21 1 0.57132 0.57128 -0.19787 0.19778 -0.17578 D4 D24 D3 R12 A18 1 0.17577 -0.15367 0.15363 -0.11938 -0.11145 RFO step: Lambda0=4.105941524D-04 Lambda=-9.33816060D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02328721 RMS(Int)= 0.00016539 Iteration 2 RMS(Cart)= 0.00015007 RMS(Int)= 0.00010395 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 0.00427 0.00000 -0.00168 -0.00172 2.61312 R2 2.05794 -0.00120 0.00000 -0.00334 -0.00334 2.05461 R3 2.05244 -0.00136 0.00000 -0.00394 -0.00394 2.04850 R4 4.19991 0.00027 0.00000 0.08274 0.08277 4.28268 R5 2.06164 -0.00136 0.00000 -0.00355 -0.00355 2.05808 R6 2.65120 -0.00160 0.00000 0.00710 0.00703 2.65822 R7 2.61482 0.00427 0.00000 -0.00166 -0.00170 2.61312 R8 2.06164 -0.00136 0.00000 -0.00355 -0.00355 2.05808 R9 2.05794 -0.00120 0.00000 -0.00333 -0.00333 2.05461 R10 2.05244 -0.00136 0.00000 -0.00394 -0.00394 2.04850 R11 4.20005 0.00027 0.00000 0.08263 0.08265 4.28270 R12 2.62073 0.00533 0.00000 -0.00154 -0.00146 2.61926 R13 2.05620 -0.00132 0.00000 -0.00346 -0.00346 2.05274 R14 2.05247 -0.00155 0.00000 -0.00363 -0.00363 2.04884 R15 2.05619 -0.00131 0.00000 -0.00346 -0.00346 2.05274 R16 2.05246 -0.00155 0.00000 -0.00362 -0.00362 2.04884 A1 2.09480 -0.00049 0.00000 -0.00021 -0.00064 2.09416 A2 2.11067 -0.00046 0.00000 -0.00387 -0.00373 2.10694 A3 1.76355 0.00271 0.00000 0.01591 0.01574 1.77930 A4 2.00227 -0.00006 0.00000 -0.00278 -0.00265 1.99962 A5 1.79945 0.00025 0.00000 0.02082 0.02081 1.82026 A6 1.50566 -0.00068 0.00000 -0.02236 -0.02233 1.48333 A7 2.07573 0.00013 0.00000 -0.00492 -0.00504 2.07069 A8 2.12451 -0.00068 0.00000 0.00485 0.00482 2.12934 A9 2.06273 0.00040 0.00000 -0.00464 -0.00478 2.05795 A10 2.12450 -0.00068 0.00000 0.00487 0.00485 2.12935 A11 2.06271 0.00040 0.00000 -0.00463 -0.00477 2.05794 A12 2.07573 0.00013 0.00000 -0.00493 -0.00505 2.07068 A13 2.09482 -0.00049 0.00000 -0.00024 -0.00067 2.09415 A14 2.11063 -0.00046 0.00000 -0.00382 -0.00368 2.10695 A15 1.76363 0.00271 0.00000 0.01585 0.01568 1.77931 A16 2.00225 -0.00006 0.00000 -0.00278 -0.00264 1.99961 A17 1.79959 0.00024 0.00000 0.02072 0.02071 1.82030 A18 1.50549 -0.00067 0.00000 -0.02224 -0.02221 1.48328 A19 1.90816 -0.00071 0.00000 -0.00331 -0.00329 1.90487 A20 1.57655 0.00133 0.00000 0.00616 0.00616 1.58271 A21 1.58614 0.00122 0.00000 0.00520 0.00519 1.59133 A22 2.09765 -0.00036 0.00000 -0.00290 -0.00296 2.09469 A23 2.09510 -0.00031 0.00000 0.00072 0.00078 2.09587 A24 2.01142 -0.00007 0.00000 -0.00106 -0.00109 2.01033 A25 1.90818 -0.00072 0.00000 -0.00331 -0.00329 1.90489 A26 1.57650 0.00133 0.00000 0.00627 0.00627 1.58276 A27 1.58596 0.00122 0.00000 0.00531 0.00529 1.59125 A28 2.09765 -0.00036 0.00000 -0.00291 -0.00298 2.09468 A29 2.09513 -0.00030 0.00000 0.00069 0.00075 2.09588 A30 2.01149 -0.00007 0.00000 -0.00112 -0.00115 2.01033 D1 0.06441 0.00182 0.00000 0.05074 0.05069 0.11511 D2 2.98737 0.00107 0.00000 0.02498 0.02487 3.01224 D3 2.77708 -0.00092 0.00000 0.03153 0.03155 2.80862 D4 -0.58316 -0.00167 0.00000 0.00577 0.00572 -0.57743 D5 -1.89566 -0.00018 0.00000 0.01382 0.01375 -1.88191 D6 1.02729 -0.00093 0.00000 -0.01194 -0.01207 1.01522 D7 -0.88142 0.00047 0.00000 0.01396 0.01397 -0.86745 D8 -3.01659 0.00047 0.00000 0.01527 0.01537 -3.00122 D9 1.25501 0.00049 0.00000 0.01615 0.01622 1.27123 D10 -3.05731 -0.00022 0.00000 -0.00076 -0.00100 -3.05830 D11 1.09072 -0.00023 0.00000 0.00056 0.00040 1.09112 D12 -0.92087 -0.00020 0.00000 0.00143 0.00125 -0.91962 D13 1.22701 -0.00001 0.00000 0.00644 0.00639 1.23340 D14 -0.90815 -0.00002 0.00000 0.00776 0.00779 -0.90036 D15 -2.91973 0.00000 0.00000 0.00863 0.00864 -2.91110 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D17 -2.92440 0.00078 0.00000 0.02548 0.02555 -2.89885 D18 2.92452 -0.00078 0.00000 -0.02563 -0.02570 2.89882 D19 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D20 -2.98748 -0.00106 0.00000 -0.02487 -0.02476 -3.01225 D21 0.58313 0.00168 0.00000 -0.00573 -0.00569 0.57744 D22 -1.02716 0.00093 0.00000 0.01186 0.01199 -1.01517 D23 -0.06466 -0.00181 0.00000 -0.05050 -0.05046 -0.11511 D24 -2.77723 0.00093 0.00000 -0.03136 -0.03138 -2.80861 D25 1.89567 0.00018 0.00000 -0.01377 -0.01370 1.88197 D26 0.88088 -0.00047 0.00000 -0.01358 -0.01359 0.86730 D27 3.01603 -0.00046 0.00000 -0.01486 -0.01495 3.00108 D28 -1.25551 -0.00049 0.00000 -0.01579 -0.01586 -1.27137 D29 3.05689 0.00022 0.00000 0.00104 0.00128 3.05817 D30 -1.09115 0.00023 0.00000 -0.00024 -0.00009 -1.09124 D31 0.92049 0.00020 0.00000 -0.00117 -0.00099 0.91950 D32 -1.22748 0.00001 0.00000 -0.00613 -0.00608 -1.23356 D33 0.90766 0.00002 0.00000 -0.00741 -0.00744 0.90022 D34 2.91931 -0.00001 0.00000 -0.00834 -0.00835 2.91096 D35 0.00030 0.00000 0.00000 -0.00022 -0.00022 0.00008 D36 -1.78314 -0.00102 0.00000 -0.00446 -0.00443 -1.78757 D37 1.79438 0.00090 0.00000 0.00455 0.00458 1.79896 D38 1.78380 0.00102 0.00000 0.00388 0.00386 1.78765 D39 0.00036 0.00000 0.00000 -0.00035 -0.00035 0.00000 D40 -2.70531 0.00192 0.00000 0.00866 0.00866 -2.69665 D41 -1.79398 -0.00090 0.00000 -0.00487 -0.00490 -1.79888 D42 2.70576 -0.00192 0.00000 -0.00911 -0.00911 2.69665 D43 0.00009 0.00000 0.00000 -0.00010 -0.00010 0.00000 Item Value Threshold Converged? Maximum Force 0.005328 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.078883 0.001800 NO RMS Displacement 0.023251 0.001200 NO Predicted change in Energy=-2.689619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438446 -1.436309 0.507149 2 6 0 1.331405 -0.703770 -0.253213 3 1 0 0.385267 -2.516195 0.392557 4 1 0 0.095917 -1.067515 1.467233 5 1 0 1.892403 -1.213754 -1.035080 6 6 0 1.331865 0.702901 -0.253187 7 6 0 0.439381 1.436013 0.507188 8 1 0 1.893212 1.212540 -1.035030 9 1 0 0.386928 2.515938 0.392627 10 1 0 0.096598 1.067430 1.467263 11 6 0 -1.557413 -0.692537 -0.267088 12 6 0 -1.556990 0.693517 -0.266991 13 1 0 -2.078383 -1.235838 0.516096 14 1 0 -1.424933 -1.236000 -1.195844 15 1 0 -2.077630 1.237016 0.516276 16 1 0 -1.424176 1.237036 -1.195665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382801 0.000000 3 H 1.087250 2.144080 0.000000 4 H 1.084018 2.149110 1.826835 0.000000 5 H 2.131196 1.089091 2.450706 3.083881 0.000000 6 C 2.439781 1.406671 3.416959 2.760759 2.144558 7 C 2.872322 2.439792 3.954240 2.703203 3.392806 8 H 3.392795 2.144554 4.267946 3.832785 2.426294 9 H 3.954241 3.416967 5.032133 3.752413 4.267951 10 H 2.703218 2.760785 3.752424 2.134945 3.832811 11 C 2.266295 2.888873 2.744971 2.425279 3.572494 12 C 3.019473 3.208649 3.809149 2.973360 4.015714 13 H 2.524816 3.535758 2.779234 2.379196 4.263071 14 H 2.532290 2.961287 2.727405 3.071376 3.321304 15 H 3.671157 3.997535 4.490853 3.307490 4.916721 16 H 3.676372 3.499739 4.459067 3.835710 4.126967 6 7 8 9 10 6 C 0.000000 7 C 1.382806 0.000000 8 H 1.089091 2.131197 0.000000 9 H 2.144081 1.087251 2.450702 0.000000 10 H 2.149120 1.084019 3.083885 1.826830 0.000000 11 C 3.208640 3.019506 4.015703 3.809199 2.973417 12 C 2.888904 2.266307 3.572557 2.745019 2.425242 13 H 3.997537 3.671240 4.916718 4.490972 3.307613 14 H 3.499696 3.676361 4.126899 4.459049 3.835751 15 H 3.535818 2.524881 4.263184 2.779384 2.379160 16 H 2.961305 2.532222 3.321365 2.727336 3.071271 11 12 13 14 15 11 C 0.000000 12 C 1.386054 0.000000 13 H 1.086261 2.146506 0.000000 14 H 1.084200 2.145517 1.832412 0.000000 15 H 2.146500 1.086262 2.472855 3.077852 0.000000 16 H 2.145521 1.084200 3.077860 2.473036 1.832415 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 -0.445480 1.436158 0.492620 2 6 0 -1.317699 0.703378 -0.291220 3 1 0 -0.389592 2.516063 0.379502 4 1 0 -0.128478 1.067439 1.461460 5 1 0 -1.857870 1.213218 -1.087711 6 6 0 -1.317746 -0.703294 -0.291235 7 6 0 -0.445569 -1.436164 0.492577 8 1 0 -1.857965 -1.213076 -1.087731 9 1 0 -0.389772 -2.516070 0.379429 10 1 0 -0.128531 -1.067507 1.461430 11 6 0 1.570470 0.692995 -0.228316 12 6 0 1.570453 -0.693060 -0.228257 13 1 0 2.070281 1.236428 0.568448 14 1 0 1.462560 1.236444 -1.160254 15 1 0 2.070253 -1.236427 0.568559 16 1 0 1.462527 -1.236592 -1.160144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383788 3.4789758 2.2667685 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2380970798 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000001 0.003094 -0.000039 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543880984 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0102 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 -0.000664285 -0.000112065 -0.000294541 2 6 0.000614867 0.000331238 -0.000248466 3 1 0.000057075 -0.000050504 0.000208057 4 1 0.000120416 -0.000096917 0.000092107 5 1 0.000158104 -0.000013111 0.000111551 6 6 0.000613181 -0.000328605 -0.000248062 7 6 -0.000660623 0.000108868 -0.000292730 8 1 0.000157551 0.000013385 0.000111372 9 1 0.000056139 0.000050151 0.000207099 10 1 0.000121856 0.000096387 0.000091897 11 6 0.000300434 -0.000611738 0.000294268 12 6 0.000299355 0.000612472 0.000292178 13 1 -0.000275819 0.000059401 -0.000135864 14 1 -0.000310795 0.000075217 -0.000026206 15 1 -0.000273819 -0.000058111 -0.000135706 16 1 -0.000313636 -0.000076068 -0.000026955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664285 RMS 0.000285447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695946 RMS 0.000184641 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03934 0.00172 0.00573 0.01301 0.01482 Eigenvalues --- 0.01809 0.01982 0.02479 0.03079 0.03224 Eigenvalues --- 0.03287 0.03423 0.04060 0.04771 0.05274 Eigenvalues --- 0.05388 0.05416 0.05563 0.06090 0.06151 Eigenvalues --- 0.06480 0.07233 0.07608 0.11860 0.12121 Eigenvalues --- 0.13215 0.16687 0.17303 0.32778 0.32784 Eigenvalues --- 0.32833 0.32978 0.33027 0.33100 0.33433 Eigenvalues --- 0.33510 0.33737 0.33757 0.38209 0.46550 Eigenvalues --- 0.46854 0.51874 Eigenvectors required to have negative eigenvalues: R11 R4 D42 D40 D21 1 0.57579 0.57573 0.19675 -0.19660 -0.17263 D4 D24 D3 R12 A18 1 0.17262 -0.13831 0.13822 -0.11652 -0.11548 RFO step: Lambda0=2.972643293D-06 Lambda=-2.89932546D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518669 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61312 0.00070 0.00000 0.00041 0.00041 2.61352 R2 2.05461 0.00003 0.00000 0.00010 0.00010 2.05471 R3 2.04850 0.00001 0.00000 0.00008 0.00008 2.04858 R4 4.28268 0.00022 0.00000 0.01034 0.01034 4.29302 R5 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R6 2.65822 -0.00009 0.00000 0.00089 0.00089 2.65912 R7 2.61312 0.00069 0.00000 0.00040 0.00040 2.61353 R8 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R9 2.05461 0.00003 0.00000 0.00010 0.00010 2.05471 R10 2.04850 0.00001 0.00000 0.00008 0.00008 2.04858 R11 4.28270 0.00022 0.00000 0.01031 0.01031 4.29301 R12 2.61926 0.00051 0.00000 -0.00009 -0.00009 2.61918 R13 2.05274 0.00001 0.00000 0.00004 0.00004 2.05278 R14 2.04884 -0.00005 0.00000 -0.00003 -0.00003 2.04881 R15 2.05274 0.00000 0.00000 0.00004 0.00004 2.05278 R16 2.04884 -0.00005 0.00000 -0.00003 -0.00003 2.04881 A1 2.09416 -0.00006 0.00000 0.00050 0.00049 2.09464 A2 2.10694 -0.00004 0.00000 -0.00085 -0.00084 2.10610 A3 1.77930 0.00052 0.00000 0.00431 0.00431 1.78360 A4 1.99962 -0.00003 0.00000 -0.00128 -0.00128 1.99833 A5 1.82026 -0.00001 0.00000 0.00324 0.00324 1.82350 A6 1.48333 -0.00023 0.00000 -0.00452 -0.00452 1.47881 A7 2.07069 0.00012 0.00000 0.00040 0.00039 2.07108 A8 2.12934 -0.00017 0.00000 0.00063 0.00063 2.12997 A9 2.05795 0.00005 0.00000 -0.00024 -0.00024 2.05771 A10 2.12935 -0.00017 0.00000 0.00062 0.00062 2.12997 A11 2.05794 0.00005 0.00000 -0.00023 -0.00023 2.05771 A12 2.07068 0.00012 0.00000 0.00040 0.00040 2.07108 A13 2.09415 -0.00006 0.00000 0.00051 0.00049 2.09464 A14 2.10695 -0.00004 0.00000 -0.00086 -0.00085 2.10610 A15 1.77931 0.00052 0.00000 0.00429 0.00429 1.78360 A16 1.99961 -0.00003 0.00000 -0.00128 -0.00127 1.99833 A17 1.82030 -0.00001 0.00000 0.00321 0.00321 1.82351 A18 1.48328 -0.00023 0.00000 -0.00448 -0.00447 1.47881 A19 1.90487 -0.00009 0.00000 -0.00031 -0.00031 1.90456 A20 1.58271 0.00018 0.00000 0.00172 0.00172 1.58442 A21 1.59133 0.00018 0.00000 0.00189 0.00189 1.59322 A22 2.09469 -0.00006 0.00000 -0.00073 -0.00073 2.09396 A23 2.09587 -0.00004 0.00000 -0.00033 -0.00033 2.09554 A24 2.01033 0.00000 0.00000 -0.00031 -0.00032 2.01001 A25 1.90489 -0.00009 0.00000 -0.00033 -0.00033 1.90457 A26 1.58276 0.00018 0.00000 0.00167 0.00167 1.58444 A27 1.59125 0.00018 0.00000 0.00196 0.00196 1.59321 A28 2.09468 -0.00006 0.00000 -0.00072 -0.00072 2.09396 A29 2.09588 -0.00004 0.00000 -0.00034 -0.00034 2.09554 A30 2.01033 0.00000 0.00000 -0.00032 -0.00032 2.01001 D1 0.11511 0.00013 0.00000 0.00003 0.00003 0.11513 D2 3.01224 0.00012 0.00000 0.00374 0.00374 3.01598 D3 2.80862 -0.00024 0.00000 -0.00448 -0.00448 2.80414 D4 -0.57743 -0.00025 0.00000 -0.00076 -0.00077 -0.57820 D5 -1.88191 -0.00021 0.00000 -0.00744 -0.00745 -1.88936 D6 1.01522 -0.00022 0.00000 -0.00373 -0.00373 1.01149 D7 -0.86745 0.00007 0.00000 0.00340 0.00340 -0.86405 D8 -3.00122 0.00009 0.00000 0.00354 0.00355 -2.99767 D9 1.27123 0.00008 0.00000 0.00376 0.00377 1.27500 D10 -3.05830 -0.00009 0.00000 -0.00060 -0.00061 -3.05891 D11 1.09112 -0.00008 0.00000 -0.00046 -0.00046 1.09065 D12 -0.91962 -0.00009 0.00000 -0.00024 -0.00024 -0.91986 D13 1.23340 0.00000 0.00000 0.00175 0.00175 1.23515 D14 -0.90036 0.00001 0.00000 0.00189 0.00189 -0.89847 D15 -2.91110 0.00000 0.00000 0.00211 0.00211 -2.90898 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 -2.89885 0.00000 0.00000 -0.00377 -0.00377 -2.90262 D18 2.89882 0.00000 0.00000 0.00378 0.00377 2.90260 D19 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D20 -3.01225 -0.00012 0.00000 -0.00374 -0.00374 -3.01599 D21 0.57744 0.00025 0.00000 0.00075 0.00075 0.57819 D22 -1.01517 0.00022 0.00000 0.00368 0.00368 -1.01148 D23 -0.11511 -0.00013 0.00000 -0.00002 -0.00002 -0.11513 D24 -2.80861 0.00024 0.00000 0.00447 0.00447 -2.80414 D25 1.88197 0.00021 0.00000 0.00739 0.00740 1.88937 D26 0.86730 -0.00007 0.00000 -0.00320 -0.00321 0.86409 D27 3.00108 -0.00009 0.00000 -0.00336 -0.00336 2.99771 D28 -1.27137 -0.00008 0.00000 -0.00359 -0.00359 -1.27496 D29 3.05817 0.00009 0.00000 0.00078 0.00079 3.05895 D30 -1.09124 0.00008 0.00000 0.00063 0.00063 -1.09061 D31 0.91950 0.00009 0.00000 0.00040 0.00041 0.91990 D32 -1.23356 0.00000 0.00000 -0.00155 -0.00155 -1.23511 D33 0.90022 -0.00001 0.00000 -0.00171 -0.00171 0.89851 D34 2.91096 0.00000 0.00000 -0.00194 -0.00194 2.90902 D35 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D36 -1.78757 -0.00013 0.00000 -0.00163 -0.00163 -1.78920 D37 1.79896 0.00014 0.00000 0.00197 0.00197 1.80093 D38 1.78765 0.00013 0.00000 0.00148 0.00148 1.78914 D39 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D40 -2.69665 0.00027 0.00000 0.00356 0.00355 -2.69310 D41 -1.79888 -0.00014 0.00000 -0.00210 -0.00210 -1.80098 D42 2.69665 -0.00027 0.00000 -0.00363 -0.00363 2.69302 D43 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.018705 0.001800 NO RMS Displacement 0.005185 0.001200 NO Predicted change in Energy=-1.302134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440259 -1.437403 0.504265 2 6 0 1.335539 -0.703997 -0.252917 3 1 0 0.390044 -2.517720 0.391917 4 1 0 0.095388 -1.068747 1.463611 5 1 0 1.902169 -1.213741 -1.030884 6 6 0 1.335991 0.703147 -0.252870 7 6 0 0.441172 1.437079 0.504352 8 1 0 1.902957 1.212579 -1.030795 9 1 0 0.391655 2.517436 0.392079 10 1 0 0.096053 1.068581 1.463669 11 6 0 -1.562823 -0.692504 -0.266268 12 6 0 -1.562369 0.693504 -0.266244 13 1 0 -2.083046 -1.235074 0.517949 14 1 0 -1.434832 -1.235701 -1.195791 15 1 0 -2.082271 1.236390 0.517967 16 1 0 -1.433993 1.236646 -1.195747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383017 0.000000 3 H 1.087303 2.144612 0.000000 4 H 1.084061 2.148834 1.826163 0.000000 5 H 2.131640 1.089101 2.451785 3.083503 0.000000 6 C 2.440807 1.407144 3.418266 2.761341 2.144836 7 C 2.874481 2.440810 3.956727 2.705347 3.393863 8 H 3.393862 2.144836 4.269443 3.833251 2.426320 9 H 3.956728 3.418270 5.035156 3.754552 4.269444 10 H 2.705344 2.761345 3.754548 2.137327 3.833255 11 C 2.271768 2.898416 2.752873 2.425634 3.586433 12 C 3.024065 3.217307 3.815371 2.974237 4.028062 13 H 2.531441 3.544433 2.788770 2.380655 4.275662 14 H 2.539062 2.974336 2.737619 3.072761 3.341145 15 H 3.675937 4.005096 4.496840 3.309093 4.927255 16 H 3.681494 3.510746 4.465765 3.837451 4.142651 6 7 8 9 10 6 C 0.000000 7 C 1.383019 0.000000 8 H 1.089101 2.131641 0.000000 9 H 2.144615 1.087303 2.451786 0.000000 10 H 2.148835 1.084061 3.083503 1.826162 0.000000 11 C 3.217319 3.024066 4.028086 3.815379 2.974217 12 C 2.898406 2.271761 3.586428 2.752876 2.425623 13 H 4.005081 3.675903 4.927255 4.496812 3.309031 14 H 3.510796 3.681525 4.142721 4.465806 3.837453 15 H 3.544439 2.531448 4.275661 2.788770 2.380674 16 H 2.974298 2.539046 3.341112 2.737627 3.072748 11 12 13 14 15 11 C 0.000000 12 C 1.386009 0.000000 13 H 1.086283 2.146038 0.000000 14 H 1.084186 2.145264 1.832235 0.000000 15 H 2.146039 1.086283 2.471464 3.076910 0.000000 16 H 2.145262 1.084186 3.076918 2.472348 1.832233 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 -0.446997 1.437243 0.490205 2 6 0 -1.321832 0.703578 -0.290266 3 1 0 -0.394186 2.517579 0.379238 4 1 0 -0.127349 1.068669 1.458278 5 1 0 -1.867975 1.213165 -1.082849 6 6 0 -1.321840 -0.703566 -0.290258 7 6 0 -0.447006 -1.437238 0.490211 8 1 0 -1.868000 -1.213155 -1.082830 9 1 0 -0.394214 -2.517576 0.379256 10 1 0 -0.127341 -1.068659 1.458276 11 6 0 1.575883 0.692997 -0.227419 12 6 0 1.575866 -0.693012 -0.227435 13 1 0 2.075140 1.235708 0.570213 14 1 0 1.472201 1.236180 -1.159974 15 1 0 2.075144 -1.235756 0.570162 16 1 0 1.472141 -1.236168 -1.160002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390894 3.4607759 2.2568777 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0069126324 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000047 -0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543895992 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0103 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 -0.000051059 0.000018119 -0.000038631 2 6 0.000081966 0.000051713 -0.000034393 3 1 -0.000018733 -0.000002775 0.000016174 4 1 0.000007268 -0.000009813 -0.000011279 5 1 0.000028624 -0.000013250 0.000033568 6 6 0.000081692 -0.000050513 -0.000034135 7 6 -0.000050283 -0.000019717 -0.000038203 8 1 0.000028375 0.000013272 0.000033239 9 1 -0.000018773 0.000002734 0.000015791 10 1 0.000007561 0.000009890 -0.000011127 11 6 0.000003566 -0.000036633 0.000057599 12 6 0.000002851 0.000037129 0.000055994 13 1 -0.000023156 -0.000007197 -0.000016184 14 1 -0.000028400 0.000013027 -0.000006436 15 1 -0.000021471 0.000007387 -0.000015174 16 1 -0.000030028 -0.000013372 -0.000006806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081966 RMS 0.000031852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128222 RMS 0.000031519 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03895 0.00172 0.00573 0.01303 0.01482 Eigenvalues --- 0.01768 0.01982 0.02479 0.03076 0.03224 Eigenvalues --- 0.03258 0.03422 0.04021 0.04771 0.05273 Eigenvalues --- 0.05322 0.05387 0.05543 0.05912 0.06151 Eigenvalues --- 0.06458 0.07245 0.07608 0.11862 0.12097 Eigenvalues --- 0.13216 0.16270 0.17301 0.32772 0.32784 Eigenvalues --- 0.32831 0.32978 0.33027 0.33099 0.33433 Eigenvalues --- 0.33512 0.33737 0.33754 0.38099 0.46500 Eigenvalues --- 0.46851 0.51879 Eigenvectors required to have negative eigenvalues: R11 R4 D42 D40 D4 1 0.57235 0.57215 0.20186 -0.20132 0.17203 D21 D24 D3 A18 R12 1 -0.17202 -0.14081 0.14075 -0.11632 -0.11625 RFO step: Lambda0=1.611454976D-08 Lambda=-1.03530109D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106367 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61352 0.00007 0.00000 0.00008 0.00008 2.61360 R2 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R3 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R4 4.29302 0.00003 0.00000 0.00097 0.00097 4.29399 R5 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R6 2.65912 -0.00004 0.00000 0.00005 0.00005 2.65917 R7 2.61353 0.00007 0.00000 0.00007 0.00007 2.61360 R8 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R9 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R10 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R11 4.29301 0.00003 0.00000 0.00099 0.00099 4.29399 R12 2.61918 0.00003 0.00000 -0.00004 -0.00004 2.61914 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 A1 2.09464 -0.00002 0.00000 0.00016 0.00016 2.09480 A2 2.10610 0.00000 0.00000 -0.00016 -0.00016 2.10594 A3 1.78360 0.00013 0.00000 0.00123 0.00123 1.78483 A4 1.99833 0.00000 0.00000 -0.00019 -0.00019 1.99814 A5 1.82350 -0.00003 0.00000 0.00008 0.00008 1.82358 A6 1.47881 -0.00007 0.00000 -0.00107 -0.00106 1.47775 A7 2.07108 0.00002 0.00000 0.00005 0.00005 2.07113 A8 2.12997 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A9 2.05771 0.00003 0.00000 0.00020 0.00020 2.05791 A10 2.12997 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A11 2.05771 0.00003 0.00000 0.00021 0.00021 2.05791 A12 2.07108 0.00002 0.00000 0.00006 0.00006 2.07113 A13 2.09464 -0.00002 0.00000 0.00017 0.00016 2.09481 A14 2.10610 0.00000 0.00000 -0.00016 -0.00016 2.10594 A15 1.78360 0.00013 0.00000 0.00123 0.00123 1.78483 A16 1.99833 0.00000 0.00000 -0.00019 -0.00019 1.99814 A17 1.82351 -0.00003 0.00000 0.00007 0.00007 1.82358 A18 1.47881 -0.00007 0.00000 -0.00106 -0.00106 1.47775 A19 1.90456 -0.00003 0.00000 -0.00009 -0.00009 1.90447 A20 1.58442 0.00002 0.00000 0.00009 0.00009 1.58451 A21 1.59322 0.00003 0.00000 0.00035 0.00035 1.59357 A22 2.09396 0.00000 0.00000 0.00014 0.00014 2.09410 A23 2.09554 -0.00001 0.00000 -0.00021 -0.00021 2.09533 A24 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 A25 1.90457 -0.00003 0.00000 -0.00010 -0.00010 1.90447 A26 1.58444 0.00002 0.00000 0.00007 0.00007 1.58450 A27 1.59321 0.00003 0.00000 0.00036 0.00036 1.59357 A28 2.09396 0.00000 0.00000 0.00015 0.00015 2.09410 A29 2.09554 -0.00001 0.00000 -0.00021 -0.00021 2.09533 A30 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 D1 0.11513 0.00000 0.00000 -0.00082 -0.00082 0.11431 D2 3.01598 0.00000 0.00000 0.00017 0.00017 3.01615 D3 2.80414 -0.00004 0.00000 -0.00134 -0.00134 2.80280 D4 -0.57820 -0.00004 0.00000 -0.00035 -0.00035 -0.57855 D5 -1.88936 -0.00004 0.00000 -0.00191 -0.00191 -1.89126 D6 1.01149 -0.00005 0.00000 -0.00092 -0.00092 1.01058 D7 -0.86405 0.00001 0.00000 0.00066 0.00066 -0.86340 D8 -2.99767 0.00001 0.00000 0.00048 0.00048 -2.99719 D9 1.27500 0.00001 0.00000 0.00055 0.00055 1.27555 D10 -3.05891 -0.00002 0.00000 -0.00015 -0.00015 -3.05906 D11 1.09065 -0.00002 0.00000 -0.00032 -0.00032 1.09033 D12 -0.91986 -0.00002 0.00000 -0.00025 -0.00025 -0.92011 D13 1.23515 0.00000 0.00000 0.00031 0.00031 1.23546 D14 -0.89847 0.00000 0.00000 0.00014 0.00014 -0.89833 D15 -2.90898 0.00000 0.00000 0.00020 0.00020 -2.90878 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -2.90262 0.00000 0.00000 -0.00095 -0.00095 -2.90358 D18 2.90260 0.00000 0.00000 0.00097 0.00097 2.90357 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -3.01599 0.00000 0.00000 -0.00017 -0.00017 -3.01616 D21 0.57819 0.00004 0.00000 0.00035 0.00035 0.57854 D22 -1.01148 0.00005 0.00000 0.00091 0.00091 -1.01058 D23 -0.11513 0.00000 0.00000 0.00082 0.00082 -0.11432 D24 -2.80414 0.00004 0.00000 0.00134 0.00134 -2.80280 D25 1.88937 0.00004 0.00000 0.00190 0.00190 1.89126 D26 0.86409 -0.00001 0.00000 -0.00067 -0.00067 0.86342 D27 2.99771 -0.00001 0.00000 -0.00050 -0.00050 2.99721 D28 -1.27496 -0.00001 0.00000 -0.00057 -0.00057 -1.27553 D29 3.05895 0.00002 0.00000 0.00014 0.00014 3.05909 D30 -1.09061 0.00002 0.00000 0.00030 0.00030 -1.09031 D31 0.91990 0.00002 0.00000 0.00023 0.00023 0.92014 D32 -1.23511 0.00000 0.00000 -0.00032 -0.00032 -1.23543 D33 0.89851 0.00000 0.00000 -0.00015 -0.00015 0.89836 D34 2.90902 0.00000 0.00000 -0.00022 -0.00022 2.90880 D35 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D36 -1.78920 -0.00001 0.00000 -0.00008 -0.00008 -1.78928 D37 1.80093 0.00001 0.00000 0.00030 0.00030 1.80123 D38 1.78914 0.00001 0.00000 0.00013 0.00013 1.78927 D39 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D40 -2.69310 0.00002 0.00000 0.00042 0.00042 -2.69267 D41 -1.80098 -0.00001 0.00000 -0.00027 -0.00027 -1.80125 D42 2.69302 -0.00002 0.00000 -0.00035 -0.00035 2.69267 D43 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004274 0.001800 NO RMS Displacement 0.001064 0.001200 YES Predicted change in Energy=-5.096020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440398 -1.437365 0.503493 2 6 0 1.336419 -0.704011 -0.252937 3 1 0 0.390221 -2.517712 0.391386 4 1 0 0.095037 -1.068676 1.462614 5 1 0 1.904431 -1.213950 -1.029753 6 6 0 1.336870 0.703160 -0.252896 7 6 0 0.441317 1.437041 0.503577 8 1 0 1.905210 1.212781 -1.029680 9 1 0 0.391829 2.517427 0.391538 10 1 0 0.095717 1.068511 1.462672 11 6 0 -1.563728 -0.692493 -0.265866 12 6 0 -1.563281 0.693495 -0.265839 13 1 0 -2.083467 -1.235203 0.518574 14 1 0 -1.436607 -1.235490 -1.195631 15 1 0 -2.082669 1.236513 0.518621 16 1 0 -1.435804 1.236446 -1.195582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383058 0.000000 3 H 1.087306 2.144751 0.000000 4 H 1.084029 2.148750 1.826025 0.000000 5 H 2.131701 1.089091 2.451992 3.083327 0.000000 6 C 2.440826 1.407171 3.418371 2.761255 2.144981 7 C 2.874406 2.440824 3.956674 2.705233 3.394047 8 H 3.394049 2.144981 4.269801 3.833185 2.426731 9 H 3.956675 3.418371 5.035139 3.754388 4.269801 10 H 2.705226 2.761248 3.754382 2.137188 3.833179 11 C 2.272283 2.900199 2.753420 2.425007 3.589369 12 C 3.024428 3.218920 3.815752 2.973687 4.030749 13 H 2.531994 3.545845 2.789289 2.380089 4.277978 14 H 2.539868 2.976712 2.738616 3.072463 3.345223 15 H 3.676373 4.006382 4.497285 3.308689 4.929421 16 H 3.681882 3.512716 4.466154 3.837065 4.145975 6 7 8 9 10 6 C 0.000000 7 C 1.383057 0.000000 8 H 1.089091 2.131701 0.000000 9 H 2.144752 1.087306 2.451996 0.000000 10 H 2.148748 1.084029 3.083326 1.826025 0.000000 11 C 3.218925 3.024428 4.030759 3.815753 2.973674 12 C 2.900195 2.272284 3.589365 2.753421 2.425007 13 H 4.006385 3.676364 4.929429 4.497273 3.308665 14 H 3.512732 3.681892 4.146000 4.466169 3.837058 15 H 3.545835 2.531984 4.277964 2.789271 2.380088 16 H 2.976704 2.539874 3.345215 2.738632 3.072470 11 12 13 14 15 11 C 0.000000 12 C 1.385988 0.000000 13 H 1.086283 2.146107 0.000000 14 H 1.084190 2.145120 1.832192 0.000000 15 H 2.146109 1.086283 2.471716 3.076825 0.000000 16 H 2.145120 1.084190 3.076824 2.471935 1.832192 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 -0.446971 1.437206 0.489629 2 6 0 -1.322764 0.703589 -0.289884 3 1 0 -0.394234 2.517572 0.378886 4 1 0 -0.126577 1.068600 1.457409 5 1 0 -1.870524 1.213369 -1.081213 6 6 0 -1.322769 -0.703582 -0.289881 7 6 0 -0.446980 -1.437201 0.489634 8 1 0 -1.870535 -1.213362 -1.081206 9 1 0 -0.394250 -2.517568 0.378901 10 1 0 -0.126580 -1.068587 1.457409 11 6 0 1.576740 0.692988 -0.227313 12 6 0 1.576732 -0.692999 -0.227324 13 1 0 2.075711 1.235842 0.570401 14 1 0 1.473694 1.235970 -1.160062 15 1 0 2.075695 -1.235874 0.570381 16 1 0 1.473673 -1.235965 -1.160080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403597 3.4578344 2.2553286 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9781954340 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2 B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000067 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896545 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0103 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 -0.000003715 0.000007689 -0.000007020 2 6 0.000010785 -0.000000645 0.000004059 3 1 -0.000006209 -0.000000959 -0.000002389 4 1 -0.000004218 0.000004511 -0.000000015 5 1 0.000001143 -0.000001422 -0.000000005 6 6 0.000011081 0.000000353 0.000004006 7 6 -0.000004114 -0.000007587 -0.000006795 8 1 0.000001077 0.000001379 -0.000000041 9 1 -0.000006133 0.000000950 -0.000002526 10 1 -0.000004294 -0.000004354 0.000000118 11 6 -0.000000796 -0.000002106 0.000005939 12 6 -0.000000605 0.000002258 0.000005934 13 1 0.000000834 -0.000002632 0.000001019 14 1 0.000002263 0.000001377 -0.000001676 15 1 0.000000558 0.000002454 0.000000997 16 1 0.000002342 -0.000001265 -0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011081 RMS 0.000004091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018312 RMS 0.000004349 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04128 0.00172 0.00573 0.01341 0.01482 Eigenvalues --- 0.01808 0.01982 0.02479 0.03119 0.03223 Eigenvalues --- 0.03282 0.03422 0.04051 0.04770 0.05234 Eigenvalues --- 0.05273 0.05387 0.05517 0.05837 0.06151 Eigenvalues --- 0.06475 0.07216 0.07608 0.11862 0.12094 Eigenvalues --- 0.13216 0.16057 0.17301 0.32775 0.32784 Eigenvalues --- 0.32834 0.32978 0.33027 0.33099 0.33433 Eigenvalues --- 0.33516 0.33737 0.33765 0.38115 0.46488 Eigenvalues --- 0.46851 0.51874 Eigenvectors required to have negative eigenvalues: R11 R4 D42 D40 D4 1 -0.57119 -0.57111 -0.20124 0.20107 -0.17312 D21 D24 D3 R12 A18 1 0.17309 0.14926 -0.14922 0.11688 0.11443 RFO step: Lambda0=1.011157214D-09 Lambda=-1.60579566D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010519 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R2 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R3 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R4 4.29399 -0.00001 0.00000 0.00004 0.00004 4.29403 R5 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R6 2.65917 0.00000 0.00000 0.00002 0.00002 2.65919 R7 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R8 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 4.29399 -0.00001 0.00000 0.00003 0.00003 4.29403 R12 2.61914 0.00000 0.00000 -0.00002 -0.00002 2.61911 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.09480 0.00000 0.00000 0.00004 0.00004 2.09485 A2 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10593 A3 1.78483 0.00002 0.00000 0.00015 0.00015 1.78498 A4 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A5 1.82358 -0.00001 0.00000 -0.00011 -0.00011 1.82346 A6 1.47775 -0.00001 0.00000 -0.00015 -0.00015 1.47760 A7 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A8 2.12991 -0.00001 0.00000 -0.00003 -0.00003 2.12988 A9 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A10 2.12991 -0.00001 0.00000 -0.00003 -0.00003 2.12987 A11 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A12 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A13 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A14 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A15 1.78483 0.00002 0.00000 0.00016 0.00016 1.78498 A16 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A17 1.82358 -0.00001 0.00000 -0.00011 -0.00011 1.82347 A18 1.47775 -0.00001 0.00000 -0.00014 -0.00014 1.47761 A19 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A20 1.58451 0.00000 0.00000 -0.00006 -0.00006 1.58445 A21 1.59357 0.00000 0.00000 -0.00001 -0.00001 1.59355 A22 2.09410 0.00000 0.00000 0.00005 0.00005 2.09415 A23 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A24 2.00993 0.00000 0.00000 0.00001 0.00001 2.00995 A25 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A26 1.58450 0.00000 0.00000 -0.00006 -0.00006 1.58444 A27 1.59357 0.00000 0.00000 -0.00001 -0.00001 1.59356 A28 2.09410 0.00000 0.00000 0.00005 0.00005 2.09415 A29 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A30 2.00993 0.00000 0.00000 0.00001 0.00001 2.00995 D1 0.11431 0.00000 0.00000 -0.00011 -0.00011 0.11421 D2 3.01615 0.00000 0.00000 -0.00010 -0.00010 3.01605 D3 2.80280 0.00000 0.00000 -0.00001 -0.00001 2.80279 D4 -0.57855 0.00000 0.00000 -0.00001 -0.00001 -0.57855 D5 -1.89126 0.00000 0.00000 -0.00010 -0.00010 -1.89136 D6 1.01058 -0.00001 0.00000 -0.00009 -0.00009 1.01048 D7 -0.86340 0.00000 0.00000 0.00005 0.00005 -0.86335 D8 -2.99719 0.00000 0.00000 0.00002 0.00002 -2.99717 D9 1.27555 0.00000 0.00000 0.00001 0.00001 1.27556 D10 -3.05906 0.00000 0.00000 -0.00002 -0.00002 -3.05908 D11 1.09033 0.00000 0.00000 -0.00005 -0.00005 1.09029 D12 -0.92011 0.00000 0.00000 -0.00006 -0.00006 -0.92017 D13 1.23546 0.00000 0.00000 0.00000 0.00000 1.23546 D14 -0.89833 0.00000 0.00000 -0.00002 -0.00002 -0.89835 D15 -2.90878 0.00000 0.00000 -0.00003 -0.00003 -2.90881 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.90358 0.00000 0.00000 0.00000 0.00000 -2.90358 D18 2.90357 0.00000 0.00000 0.00000 0.00000 2.90358 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.01616 0.00000 0.00000 0.00010 0.00010 -3.01606 D21 0.57854 0.00000 0.00000 0.00001 0.00001 0.57856 D22 -1.01058 0.00001 0.00000 0.00009 0.00009 -1.01049 D23 -0.11432 0.00000 0.00000 0.00010 0.00010 -0.11421 D24 -2.80280 0.00000 0.00000 0.00001 0.00001 -2.80279 D25 1.89126 0.00000 0.00000 0.00009 0.00009 1.89136 D26 0.86342 0.00000 0.00000 -0.00006 -0.00006 0.86337 D27 2.99721 0.00000 0.00000 -0.00003 -0.00003 2.99718 D28 -1.27553 0.00000 0.00000 -0.00002 -0.00002 -1.27555 D29 3.05909 0.00000 0.00000 0.00001 0.00001 3.05910 D30 -1.09031 0.00000 0.00000 0.00003 0.00003 -1.09027 D31 0.92014 0.00000 0.00000 0.00004 0.00004 0.92018 D32 -1.23543 0.00000 0.00000 -0.00002 -0.00002 -1.23545 D33 0.89836 0.00000 0.00000 0.00001 0.00001 0.89837 D34 2.90880 0.00000 0.00000 0.00002 0.00002 2.90882 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D36 -1.78928 0.00000 0.00000 0.00007 0.00007 -1.78922 D37 1.80123 0.00000 0.00000 -0.00003 -0.00003 1.80120 D38 1.78927 0.00000 0.00000 -0.00006 -0.00006 1.78921 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.69267 0.00000 0.00000 -0.00010 -0.00010 -2.69277 D41 -1.80125 0.00000 0.00000 0.00004 0.00004 -1.80120 D42 2.69267 0.00000 0.00000 0.00010 0.00010 2.69277 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.523410D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.084 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2723 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4072 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3831 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.084 -DE/DX = 0.0 ! ! R11 R(7,12) 2.2723 -DE/DX = 0.0 ! ! R12 R(11,12) 1.386 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0842 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0234 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6616 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.2632 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.485 -DE/DX = 0.0 ! ! A5 A(3,1,11) 104.4833 -DE/DX = 0.0 ! ! A6 A(4,1,11) 84.6688 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.6672 -DE/DX = 0.0 ! ! A8 A(1,2,6) 122.0347 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.9096 -DE/DX = 0.0 ! ! A10 A(2,6,7) 122.0346 -DE/DX = 0.0 ! ! A11 A(2,6,8) 117.9097 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6673 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.0236 -DE/DX = 0.0 ! ! A14 A(6,7,10) 120.6614 -DE/DX = 0.0 ! ! A15 A(6,7,12) 102.263 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.485 -DE/DX = 0.0 ! ! A17 A(9,7,12) 104.4833 -DE/DX = 0.0 ! ! A18 A(10,7,12) 84.6688 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.1181 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.7859 -DE/DX = 0.0 ! ! A21 A(1,11,14) 91.3047 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.983 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0537 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.1607 -DE/DX = 0.0 ! ! A25 A(7,12,11) 109.1181 -DE/DX = 0.0 ! ! A26 A(7,12,15) 90.7853 -DE/DX = 0.0 ! ! A27 A(7,12,16) 91.3051 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.9832 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.0536 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.1607 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 6.5497 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 172.8129 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 160.5884 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -33.1484 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -108.3614 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 57.9017 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -49.4691 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -171.7263 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 73.0837 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -175.2714 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 62.4715 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -52.7185 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 70.7865 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -51.4707 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -166.6607 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) -166.3627 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) 166.3624 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) -0.0002 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) -172.8131 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) 33.148 -DE/DX = 0.0 ! ! D22 D(2,6,7,12) -57.9019 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -6.5498 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -160.5886 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) 108.3614 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) 49.4705 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) 171.7276 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) -73.0824 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) 175.2729 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) -62.47 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) 52.7199 -DE/DX = 0.0 ! ! D32 D(10,7,12,11) -70.7849 -DE/DX = 0.0 ! ! D33 D(10,7,12,15) 51.4722 -DE/DX = 0.0 ! ! D34 D(10,7,12,16) 166.6621 -DE/DX = 0.0 ! ! D35 D(1,11,12,7) -0.0007 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) -102.5184 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) 103.2028 -DE/DX = 0.0 ! ! D38 D(13,11,12,7) 102.5176 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) -0.0001 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -154.2788 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) -103.2039 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 154.2784 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440398 -1.437365 0.503493 2 6 0 1.336419 -0.704011 -0.252937 3 1 0 0.390221 -2.517712 0.391386 4 1 0 0.095037 -1.068676 1.462614 5 1 0 1.904431 -1.213950 -1.029753 6 6 0 1.336870 0.703160 -0.252896 7 6 0 0.441317 1.437041 0.503577 8 1 0 1.905210 1.212781 -1.029680 9 1 0 0.391829 2.517427 0.391538 10 1 0 0.095717 1.068511 1.462672 11 6 0 -1.563728 -0.692493 -0.265866 12 6 0 -1.563281 0.693495 -0.265839 13 1 0 -2.083467 -1.235203 0.518574 14 1 0 -1.436607 -1.235490 -1.195631 15 1 0 -2.082669 1.236513 0.518621 16 1 0 -1.435804 1.236446 -1.195582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383058 0.000000 3 H 1.087306 2.144751 0.000000 4 H 1.084029 2.148750 1.826025 0.000000 5 H 2.131701 1.089091 2.451992 3.083327 0.000000 6 C 2.440826 1.407171 3.418371 2.761255 2.144981 7 C 2.874406 2.440824 3.956674 2.705233 3.394047 8 H 3.394049 2.144981 4.269801 3.833185 2.426731 9 H 3.956675 3.418371 5.035139 3.754388 4.269801 10 H 2.705226 2.761248 3.754382 2.137188 3.833179 11 C 2.272283 2.900199 2.753420 2.425007 3.589369 12 C 3.024428 3.218920 3.815752 2.973687 4.030749 13 H 2.531994 3.545845 2.789289 2.380089 4.277978 14 H 2.539868 2.976712 2.738616 3.072463 3.345223 15 H 3.676373 4.006382 4.497285 3.308689 4.929421 16 H 3.681882 3.512716 4.466154 3.837065 4.145975 6 7 8 9 10 6 C 0.000000 7 C 1.383057 0.000000 8 H 1.089091 2.131701 0.000000 9 H 2.144752 1.087306 2.451996 0.000000 10 H 2.148748 1.084029 3.083326 1.826025 0.000000 11 C 3.218925 3.024428 4.030759 3.815753 2.973674 12 C 2.900195 2.272284 3.589365 2.753421 2.425007 13 H 4.006385 3.676364 4.929429 4.497273 3.308665 14 H 3.512732 3.681892 4.146000 4.466169 3.837058 15 H 3.545835 2.531984 4.277964 2.789271 2.380088 16 H 2.976704 2.539874 3.345215 2.738632 3.072470 11 12 13 14 15 11 C 0.000000 12 C 1.385988 0.000000 13 H 1.086283 2.146107 0.000000 14 H 1.084190 2.145120 1.832192 0.000000 15 H 2.146109 1.086283 2.471716 3.076825 0.000000 16 H 2.145120 1.084190 3.076824 2.471935 1.832192 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 -0.446971 1.437206 0.489629 2 6 0 -1.322764 0.703589 -0.289884 3 1 0 -0.394234 2.517572 0.378886 4 1 0 -0.126577 1.068600 1.457409 5 1 0 -1.870524 1.213369 -1.081213 6 6 0 -1.322769 -0.703582 -0.289881 7 6 0 -0.446980 -1.437201 0.489634 8 1 0 -1.870535 -1.213362 -1.081206 9 1 0 -0.394250 -2.517568 0.378901 10 1 0 -0.126580 -1.068587 1.457409 11 6 0 1.576740 0.692988 -0.227313 12 6 0 1.576732 -0.692999 -0.227324 13 1 0 2.075711 1.235842 0.570401 14 1 0 1.473694 1.235970 -1.160062 15 1 0 2.075695 -1.235874 0.570381 16 1 0 1.473673 -1.235965 -1.160080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403597 3.4578344 2.2553286 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097598 0.564537 0.362273 0.370663 -0.059616 -0.043048 2 C 0.564537 4.789071 -0.026901 -0.029609 0.369502 0.546416 3 H 0.362273 -0.026901 0.573356 -0.043174 -0.007313 0.005469 4 H 0.370663 -0.029609 -0.043174 0.564542 0.005451 -0.013390 5 H -0.059616 0.369502 -0.007313 0.005451 0.617455 -0.045299 6 C -0.043048 0.546416 0.005469 -0.013390 -0.045299 4.789069 7 C -0.030612 -0.043048 0.000390 0.005834 0.006654 0.564537 8 H 0.006654 -0.045299 -0.000159 -0.000012 -0.008006 0.369502 9 H 0.000390 0.005469 -0.000007 -0.000092 -0.000159 -0.026901 10 H 0.005834 -0.013390 -0.000092 0.005132 -0.000012 -0.029610 11 C 0.090606 -0.013605 -0.004593 -0.013425 0.000601 -0.022215 12 C -0.014184 -0.022215 0.000937 -0.006330 -0.000100 -0.013605 13 H -0.008620 0.000309 0.000387 -0.002764 -0.000044 0.000523 14 H -0.007006 -0.002515 -0.000780 0.000917 0.000399 0.000449 15 H 0.000867 0.000523 -0.000025 0.000433 0.000006 0.000309 16 H 0.000601 0.000449 -0.000024 -0.000001 -0.000006 -0.002515 7 8 9 10 11 12 1 C -0.030612 0.006654 0.000390 0.005834 0.090606 -0.014184 2 C -0.043048 -0.045299 0.005469 -0.013390 -0.013605 -0.022215 3 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004593 0.000937 4 H 0.005834 -0.000012 -0.000092 0.005132 -0.013425 -0.006330 5 H 0.006654 -0.008006 -0.000159 -0.000012 0.000601 -0.000100 6 C 0.564537 0.369502 -0.026901 -0.029610 -0.022215 -0.013605 7 C 5.097597 -0.059616 0.362273 0.370663 -0.014184 0.090607 8 H -0.059616 0.617455 -0.007313 0.005451 -0.000100 0.000601 9 H 0.362273 -0.007313 0.573356 -0.043175 0.000937 -0.004593 10 H 0.370663 0.005451 -0.043175 0.564542 -0.006330 -0.013425 11 C -0.014184 -0.000100 0.000937 -0.006330 5.022969 0.570308 12 C 0.090607 0.000601 -0.004593 -0.013425 0.570308 5.022968 13 H 0.000867 0.000006 -0.000025 0.000433 0.376824 -0.038179 14 H 0.000601 -0.000006 -0.000024 -0.000001 0.382181 -0.034305 15 H -0.008620 -0.000044 0.000387 -0.002764 -0.038179 0.376824 16 H -0.007006 0.000399 -0.000780 0.000917 -0.034305 0.382180 13 14 15 16 1 C -0.008620 -0.007006 0.000867 0.000601 2 C 0.000309 -0.002515 0.000523 0.000449 3 H 0.000387 -0.000780 -0.000025 -0.000024 4 H -0.002764 0.000917 0.000433 -0.000001 5 H -0.000044 0.000399 0.000006 -0.000006 6 C 0.000523 0.000449 0.000309 -0.002515 7 C 0.000867 0.000601 -0.008620 -0.007006 8 H 0.000006 -0.000006 -0.000044 0.000399 9 H -0.000025 -0.000024 0.000387 -0.000780 10 H 0.000433 -0.000001 -0.002764 0.000917 11 C 0.376824 0.382181 -0.038179 -0.034305 12 C -0.038179 -0.034305 0.376824 0.382180 13 H 0.570628 -0.042363 -0.008120 0.004827 14 H -0.042363 0.553321 0.004827 -0.007937 15 H -0.008120 0.004827 0.570628 -0.042363 16 H 0.004827 -0.007937 -0.042363 0.553322 Mulliken charges: 1 1 C -0.336937 2 C -0.079694 3 H 0.140256 4 H 0.155825 5 H 0.120486 6 C -0.079693 7 C -0.336936 8 H 0.120486 9 H 0.140256 10 H 0.155825 11 C -0.297491 12 C -0.297490 13 H 0.145312 14 H 0.152241 15 H 0.145312 16 H 0.152241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040855 2 C 0.040792 6 C 0.040792 7 C -0.040855 11 C 0.000063 12 C 0.000063 Electronic spatial extent (au): = 615.1952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= 0.0000 ZZZ= 0.1720 XYY= 1.1146 XXY= 0.0000 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2070 YYYY= -313.5993 ZZZZ= -102.5963 XXXY= 0.0002 XXXZ= 16.8126 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= 2.7277 ZZZY= 0.0001 XXYY= -122.2914 XXZZ= -82.8201 YYZZ= -71.9624 XXYZ= 0.0000 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239781954340D+02 E-N=-9.900807466054D+02 KE= 2.321594471247D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FTS|RB3LYP|6-31G(d)|C6H10|IR511|03-De c-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity||Title Card Required||0,1|C,0.4403984184,-1.4373652051,0.503493254 9|C,1.3364189934,-0.7040109748,-0.252937158|H,0.3902205643,-2.51771204 01,0.3913858081|H,0.0950368868,-1.0686762787,1.4626143665|H,1.90443108 04,-1.2139499914,-1.0297529936|C,1.3368695163,0.7031598744,-0.25289620 65|C,0.4413172902,1.4370410961,0.5035765297|H,1.9052103444,1.212781246 3,-1.0296800557|H,0.3918294616,2.5174268627,0.391537844|H,0.0957166987 ,1.0685111507,1.4626724661|C,-1.5637280708,-0.6924926675,-0.2658661489 |C,-1.5632805851,0.6934950275,-0.2658387577|H,-2.083466895,-1.23520335 78,0.5185744288|H,-1.4366074563,-1.2354895246,-1.1956308386|H,-2.08266 87238,1.2365128062,0.518621358|H,-1.4358040337,1.2364455261,-1.1955818 574||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=2.730e-00 9|RMSF=4.091e-006|Dipole=-0.155065,0.0000516,-0.0014632|Quadrupole=-2. 1155742,1.5068646,0.6087096,0.0012192,-1.9985615,0.0006719|PG=C01 [X(C 6H10)]||@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 00:19:03 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2 B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4403984184,-1.4373652051,0.5034932549 C,0,1.3364189934,-0.7040109748,-0.252937158 H,0,0.3902205643,-2.5177120401,0.3913858081 H,0,0.0950368868,-1.0686762787,1.4626143665 H,0,1.9044310804,-1.2139499914,-1.0297529936 C,0,1.3368695163,0.7031598744,-0.2528962065 C,0,0.4413172902,1.4370410961,0.5035765297 H,0,1.9052103444,1.2127812463,-1.0296800557 H,0,0.3918294616,2.5174268627,0.391537844 H,0,0.0957166987,1.0685111507,1.4626724661 C,0,-1.5637280708,-0.6924926675,-0.2658661489 C,0,-1.5632805851,0.6934950275,-0.2658387577 H,0,-2.083466895,-1.2352033578,0.5185744288 H,0,-1.4366074563,-1.2354895246,-1.1956308386 H,0,-2.0826687238,1.2365128062,0.518621358 H,0,-1.4358040337,1.2364455261,-1.1955818574 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.084 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2723 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4072 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.2723 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.386 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0234 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6616 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.2632 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.485 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 104.4833 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 84.6688 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.6672 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 122.0347 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.9096 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 122.0346 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 117.9097 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.6673 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 120.0236 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 120.6614 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 102.263 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.485 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 104.4833 calculate D2E/DX2 analytically ! ! A18 A(10,7,12) 84.6688 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.1181 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.7859 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 91.3047 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 119.983 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0537 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.1607 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 109.1181 calculate D2E/DX2 analytically ! ! A26 A(7,12,15) 90.7853 calculate D2E/DX2 analytically ! ! A27 A(7,12,16) 91.3051 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 119.9832 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.0536 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.1607 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 6.5497 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 172.8129 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 160.5884 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -33.1484 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) -108.3614 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 57.9017 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -49.4691 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -171.7263 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 73.0837 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -175.2714 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 62.4715 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -52.7185 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 70.7865 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -51.4707 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -166.6607 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) -166.3627 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,7) 166.3624 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,8) -0.0002 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) -172.8131 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) 33.148 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,12) -57.9019 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -6.5498 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -160.5886 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) 108.3614 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) 49.4705 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) 171.7276 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) -73.0824 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) 175.2729 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) -62.47 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) 52.7199 calculate D2E/DX2 analytically ! ! D32 D(10,7,12,11) -70.7849 calculate D2E/DX2 analytically ! ! D33 D(10,7,12,15) 51.4722 calculate D2E/DX2 analytically ! ! D34 D(10,7,12,16) 166.6621 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,7) -0.0007 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) -102.5184 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) 103.2028 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,7) 102.5176 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) -0.0001 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) -154.2788 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) -103.2039 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 154.2784 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -0.0003 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 0.440398 -1.437365 0.503493 2 6 0 1.336419 -0.704011 -0.252937 3 1 0 0.390221 -2.517712 0.391386 4 1 0 0.095037 -1.068676 1.462614 5 1 0 1.904431 -1.213950 -1.029753 6 6 0 1.336870 0.703160 -0.252896 7 6 0 0.441317 1.437041 0.503577 8 1 0 1.905210 1.212781 -1.029680 9 1 0 0.391829 2.517427 0.391538 10 1 0 0.095717 1.068511 1.462672 11 6 0 -1.563728 -0.692493 -0.265866 12 6 0 -1.563281 0.693495 -0.265839 13 1 0 -2.083467 -1.235203 0.518574 14 1 0 -1.436607 -1.235490 -1.195631 15 1 0 -2.082669 1.236513 0.518621 16 1 0 -1.435804 1.236446 -1.195582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383058 0.000000 3 H 1.087306 2.144751 0.000000 4 H 1.084029 2.148750 1.826025 0.000000 5 H 2.131701 1.089091 2.451992 3.083327 0.000000 6 C 2.440826 1.407171 3.418371 2.761255 2.144981 7 C 2.874406 2.440824 3.956674 2.705233 3.394047 8 H 3.394049 2.144981 4.269801 3.833185 2.426731 9 H 3.956675 3.418371 5.035139 3.754388 4.269801 10 H 2.705226 2.761248 3.754382 2.137188 3.833179 11 C 2.272283 2.900199 2.753420 2.425007 3.589369 12 C 3.024428 3.218920 3.815752 2.973687 4.030749 13 H 2.531994 3.545845 2.789289 2.380089 4.277978 14 H 2.539868 2.976712 2.738616 3.072463 3.345223 15 H 3.676373 4.006382 4.497285 3.308689 4.929421 16 H 3.681882 3.512716 4.466154 3.837065 4.145975 6 7 8 9 10 6 C 0.000000 7 C 1.383057 0.000000 8 H 1.089091 2.131701 0.000000 9 H 2.144752 1.087306 2.451996 0.000000 10 H 2.148748 1.084029 3.083326 1.826025 0.000000 11 C 3.218925 3.024428 4.030759 3.815753 2.973674 12 C 2.900195 2.272284 3.589365 2.753421 2.425007 13 H 4.006385 3.676364 4.929429 4.497273 3.308665 14 H 3.512732 3.681892 4.146000 4.466169 3.837058 15 H 3.545835 2.531984 4.277964 2.789271 2.380088 16 H 2.976704 2.539874 3.345215 2.738632 3.072470 11 12 13 14 15 11 C 0.000000 12 C 1.385988 0.000000 13 H 1.086283 2.146107 0.000000 14 H 1.084190 2.145120 1.832192 0.000000 15 H 2.146109 1.086283 2.471716 3.076825 0.000000 16 H 2.145120 1.084190 3.076824 2.471935 1.832192 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 -0.446971 1.437206 0.489629 2 6 0 -1.322764 0.703589 -0.289884 3 1 0 -0.394234 2.517572 0.378886 4 1 0 -0.126577 1.068600 1.457409 5 1 0 -1.870524 1.213369 -1.081213 6 6 0 -1.322769 -0.703582 -0.289881 7 6 0 -0.446980 -1.437201 0.489634 8 1 0 -1.870535 -1.213362 -1.081206 9 1 0 -0.394250 -2.517568 0.378901 10 1 0 -0.126580 -1.068587 1.457409 11 6 0 1.576740 0.692988 -0.227313 12 6 0 1.576732 -0.692999 -0.227324 13 1 0 2.075711 1.235842 0.570401 14 1 0 1.473694 1.235970 -1.160062 15 1 0 2.075695 -1.235874 0.570381 16 1 0 1.473673 -1.235965 -1.160080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403597 3.4578344 2.2553286 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9781954340 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\ii)\TS optim fc2 B3LYP.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=19626819. 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(RB3LYP) = -234.543896545 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097597 0.564537 0.362273 0.370663 -0.059616 -0.043048 2 C 0.564537 4.789071 -0.026901 -0.029609 0.369502 0.546416 3 H 0.362273 -0.026901 0.573356 -0.043174 -0.007313 0.005469 4 H 0.370663 -0.029609 -0.043174 0.564542 0.005451 -0.013390 5 H -0.059616 0.369502 -0.007313 0.005451 0.617455 -0.045299 6 C -0.043048 0.546416 0.005469 -0.013390 -0.045299 4.789069 7 C -0.030612 -0.043048 0.000390 0.005834 0.006654 0.564537 8 H 0.006654 -0.045299 -0.000159 -0.000012 -0.008006 0.369502 9 H 0.000390 0.005469 -0.000007 -0.000092 -0.000159 -0.026901 10 H 0.005834 -0.013390 -0.000092 0.005132 -0.000012 -0.029610 11 C 0.090606 -0.013605 -0.004593 -0.013425 0.000601 -0.022215 12 C -0.014184 -0.022215 0.000937 -0.006330 -0.000100 -0.013605 13 H -0.008620 0.000309 0.000387 -0.002764 -0.000044 0.000523 14 H -0.007006 -0.002515 -0.000780 0.000917 0.000399 0.000449 15 H 0.000867 0.000523 -0.000025 0.000433 0.000006 0.000309 16 H 0.000601 0.000449 -0.000024 -0.000001 -0.000006 -0.002515 7 8 9 10 11 12 1 C -0.030612 0.006654 0.000390 0.005834 0.090606 -0.014184 2 C -0.043048 -0.045299 0.005469 -0.013390 -0.013605 -0.022215 3 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004593 0.000937 4 H 0.005834 -0.000012 -0.000092 0.005132 -0.013425 -0.006330 5 H 0.006654 -0.008006 -0.000159 -0.000012 0.000601 -0.000100 6 C 0.564537 0.369502 -0.026901 -0.029610 -0.022215 -0.013605 7 C 5.097597 -0.059616 0.362273 0.370663 -0.014184 0.090607 8 H -0.059616 0.617455 -0.007313 0.005451 -0.000100 0.000601 9 H 0.362273 -0.007313 0.573356 -0.043175 0.000937 -0.004593 10 H 0.370663 0.005451 -0.043175 0.564542 -0.006330 -0.013425 11 C -0.014184 -0.000100 0.000937 -0.006330 5.022968 0.570308 12 C 0.090607 0.000601 -0.004593 -0.013425 0.570308 5.022968 13 H 0.000867 0.000006 -0.000025 0.000433 0.376824 -0.038179 14 H 0.000601 -0.000006 -0.000024 -0.000001 0.382181 -0.034305 15 H -0.008620 -0.000044 0.000387 -0.002764 -0.038179 0.376824 16 H -0.007006 0.000399 -0.000780 0.000917 -0.034305 0.382180 13 14 15 16 1 C -0.008620 -0.007006 0.000867 0.000601 2 C 0.000309 -0.002515 0.000523 0.000449 3 H 0.000387 -0.000780 -0.000025 -0.000024 4 H -0.002764 0.000917 0.000433 -0.000001 5 H -0.000044 0.000399 0.000006 -0.000006 6 C 0.000523 0.000449 0.000309 -0.002515 7 C 0.000867 0.000601 -0.008620 -0.007006 8 H 0.000006 -0.000006 -0.000044 0.000399 9 H -0.000025 -0.000024 0.000387 -0.000780 10 H 0.000433 -0.000001 -0.002764 0.000917 11 C 0.376824 0.382181 -0.038179 -0.034305 12 C -0.038179 -0.034305 0.376824 0.382180 13 H 0.570628 -0.042363 -0.008120 0.004827 14 H -0.042363 0.553321 0.004827 -0.007937 15 H -0.008120 0.004827 0.570628 -0.042363 16 H 0.004827 -0.007937 -0.042363 0.553322 Mulliken charges: 1 1 C -0.336937 2 C -0.079694 3 H 0.140256 4 H 0.155825 5 H 0.120486 6 C -0.079693 7 C -0.336936 8 H 0.120486 9 H 0.140256 10 H 0.155825 11 C -0.297490 12 C -0.297490 13 H 0.145312 14 H 0.152241 15 H 0.145312 16 H 0.152241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040855 2 C 0.040792 6 C 0.040792 7 C -0.040855 11 C 0.000063 12 C 0.000063 APT charges: 1 1 C 0.067078 2 C -0.060617 3 H 0.002054 4 H -0.004468 5 H 0.005071 6 C -0.060615 7 C 0.067077 8 H 0.005071 9 H 0.002054 10 H -0.004469 11 C -0.008334 12 C -0.008334 13 H 0.004332 14 H -0.005117 15 H 0.004333 16 H -0.005118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064664 2 C -0.055546 6 C -0.055544 7 C 0.064663 11 C -0.009119 12 C -0.009118 Electronic spatial extent (au): = 615.1952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= 0.0000 ZZZ= 0.1720 XYY= 1.1146 XXY= 0.0000 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2070 YYYY= -313.5994 ZZZZ= -102.5963 XXXY= 0.0002 XXXZ= 16.8126 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= 2.7277 ZZZY= 0.0001 XXYY= -122.2914 XXZZ= -82.8201 YYZZ= -71.9624 XXYZ= 0.0000 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239781954340D+02 E-N=-9.900807449637D+02 KE= 2.321594466187D+02 Exact polarizability: 76.079 0.000 80.748 6.785 0.000 50.532 Approx polarizability: 130.591 0.000 137.842 12.370 0.000 74.228 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 --- -525.0729 -6.3544 -0.0005 0.0005 0.0007 10.3550 Low frequencies --- 19.9080 135.8563 203.7390 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9394679 3.0801453 0.8392012 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 -- -525.0726 135.8007 203.7259 Red. masses -- 8.2376 2.1667 3.9492 Frc consts -- 1.3381 0.0235 0.0966 IR Inten -- 5.8000 0.7238 0.9933 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 -0.22 0.12 0.11 2 6 0.01 -0.07 -0.02 0.02 0.02 0.04 -0.10 0.05 0.06 3 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 -0.31 0.13 0.15 4 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 0.07 0.01 5 1 -0.09 0.01 0.09 0.03 0.09 0.08 -0.20 0.04 0.13 6 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 0.10 0.05 -0.06 7 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 0.22 0.12 -0.11 8 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 0.20 0.04 -0.13 9 1 0.24 0.10 -0.06 -0.10 -0.06 -0.13 0.31 0.13 -0.15 10 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 0.07 -0.01 11 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 0.06 -0.16 -0.12 12 6 -0.38 -0.10 0.12 0.09 0.05 0.16 -0.06 -0.16 0.12 13 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 0.04 -0.02 -0.21 14 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 -0.08 -0.29 -0.18 15 1 0.09 0.05 -0.06 0.06 0.29 0.35 -0.04 -0.02 0.21 16 1 0.13 0.04 -0.02 0.21 -0.20 0.29 0.08 -0.29 0.18 4 5 6 A A A Frequencies -- 284.4901 377.0829 404.7224 Red. masses -- 2.7210 2.5727 2.8930 Frc consts -- 0.1298 0.2155 0.2792 IR Inten -- 0.3295 0.1091 2.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 2 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 3 1 -0.03 -0.03 0.28 -0.06 0.20 -0.33 0.12 0.02 -0.07 4 1 -0.14 -0.14 0.15 0.00 0.47 0.06 -0.29 0.09 0.13 5 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.14 0.02 -0.16 6 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 7 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 8 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 9 1 -0.03 0.03 0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 10 1 -0.14 0.14 0.15 0.00 -0.47 0.06 0.29 0.09 -0.13 11 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 12 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 13 1 0.01 0.00 -0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.06 14 1 -0.27 0.01 -0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 15 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.06 16 1 -0.27 -0.01 -0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 7 8 9 A A A Frequencies -- 490.4900 591.2452 624.0576 Red. masses -- 2.5094 2.0017 1.0936 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6238 0.0140 1.6106 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 2 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 3 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 -0.02 0.01 0.06 4 1 0.31 0.09 -0.14 0.08 0.48 0.21 0.02 -0.02 0.00 5 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 6 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 7 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 8 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 0.04 0.01 0.00 9 1 0.06 0.03 0.09 0.12 0.04 0.33 -0.02 -0.01 0.06 10 1 -0.31 0.09 0.14 -0.08 0.48 -0.21 0.02 0.02 0.00 11 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 13 1 -0.08 -0.06 0.07 0.02 0.01 -0.02 -0.44 -0.06 0.24 14 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 15 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 -0.44 0.06 0.24 16 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.8176 782.4829 815.1857 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2128 0.5110 0.1676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 -0.01 -0.02 2 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 0.02 0.03 0.01 3 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 0.27 -0.04 -0.06 4 1 -0.19 0.11 0.14 0.30 -0.13 -0.19 0.31 -0.15 -0.19 5 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 0.03 0.02 0.01 6 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 0.02 -0.03 0.01 7 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 0.01 -0.02 8 1 0.37 0.05 -0.29 0.12 0.02 -0.14 0.03 -0.02 0.01 9 1 0.32 0.09 -0.28 0.42 0.10 -0.31 0.27 0.04 -0.06 10 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 0.31 0.15 -0.19 11 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 -0.02 -0.04 0.02 12 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 -0.02 0.04 0.02 13 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 -0.34 0.14 0.09 14 1 0.02 0.00 -0.01 -0.02 0.01 0.03 -0.33 -0.05 0.06 15 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 -0.34 -0.14 0.09 16 1 0.02 0.00 -0.01 0.02 0.01 -0.03 -0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.3022 910.3242 951.5928 Red. masses -- 1.0297 1.1533 1.3757 Frc consts -- 0.4438 0.5631 0.7339 IR Inten -- 0.2461 13.8308 17.0504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 2 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 3 1 0.08 -0.01 -0.03 0.27 -0.04 -0.16 0.08 0.13 0.42 4 1 0.07 -0.03 -0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 5 1 0.00 0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 6 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 7 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.09 -0.03 8 1 0.00 -0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 9 1 0.08 0.01 -0.03 -0.27 -0.04 0.16 0.08 -0.13 0.42 10 1 0.07 0.03 -0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 11 6 -0.01 -0.01 -0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 12 6 -0.01 0.01 -0.03 -0.07 -0.01 0.02 -0.02 -0.01 0.01 13 1 0.12 -0.43 0.18 -0.34 0.11 0.14 0.14 -0.04 -0.05 14 1 -0.08 0.43 0.25 -0.36 0.12 0.11 0.09 -0.04 -0.03 15 1 0.12 0.43 0.18 0.34 0.11 -0.14 0.14 0.04 -0.05 16 1 -0.08 -0.43 0.25 0.36 0.12 -0.11 0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.5043 984.5773 992.4253 Red. masses -- 1.2875 1.3167 1.1335 Frc consts -- 0.7159 0.7520 0.6578 IR Inten -- 0.1560 2.8195 2.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.05 0.06 0.00 -0.04 0.04 -0.01 -0.02 2 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 -0.01 3 1 0.55 0.03 -0.01 -0.32 0.04 0.19 -0.15 0.01 0.05 4 1 -0.20 -0.07 0.07 -0.22 0.02 0.07 -0.19 0.05 0.08 5 1 -0.30 0.07 0.16 0.25 -0.04 -0.19 -0.12 -0.01 0.06 6 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 0.01 7 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 -0.04 -0.01 0.02 8 1 -0.30 -0.07 0.16 -0.25 -0.04 0.19 0.12 -0.01 -0.06 9 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 0.15 0.01 -0.05 10 1 -0.20 0.07 0.07 0.22 0.02 -0.07 0.19 0.05 -0.08 11 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 0.05 -0.01 0.04 12 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.05 -0.01 -0.04 13 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 0.29 0.06 -0.16 14 1 0.10 -0.04 -0.05 -0.06 0.07 0.03 -0.53 0.00 0.11 15 1 0.05 0.01 -0.03 0.39 0.07 -0.17 -0.29 0.06 0.16 16 1 0.10 0.04 -0.05 0.06 0.07 -0.03 0.53 0.00 -0.11 19 20 21 A A A Frequencies -- 1010.9637 1016.8154 1110.3284 Red. masses -- 1.1860 1.1254 1.6496 Frc consts -- 0.7142 0.6855 1.1982 IR Inten -- 27.8547 5.3499 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 0.05 2 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.07 3 1 -0.09 0.06 0.19 -0.01 0.03 0.08 -0.15 0.05 0.01 4 1 -0.45 -0.02 0.13 0.34 -0.11 -0.18 0.18 0.25 0.10 5 1 -0.08 -0.07 0.01 0.39 -0.08 -0.31 0.16 0.55 0.04 6 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 7 6 0.06 -0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 0.05 8 1 -0.08 0.07 0.01 -0.39 -0.08 0.31 0.16 -0.55 0.04 9 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 -0.15 -0.05 0.01 10 1 -0.45 0.02 0.13 -0.34 -0.11 0.18 0.18 -0.25 0.10 11 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 12 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 13 1 -0.28 0.09 0.11 0.22 -0.02 -0.10 -0.08 0.04 0.03 14 1 -0.30 0.13 0.09 -0.13 -0.02 0.03 -0.05 0.04 0.02 15 1 -0.28 -0.09 0.11 -0.22 -0.02 0.10 -0.08 -0.04 0.03 16 1 -0.30 -0.13 0.09 0.13 -0.02 -0.03 -0.05 -0.04 0.02 22 23 24 A A A Frequencies -- 1114.6108 1255.4658 1260.4794 Red. masses -- 1.5296 1.4108 1.7932 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4954 0.0408 0.1186 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 2 6 0.02 -0.08 0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 3 1 0.38 0.13 0.31 0.01 0.00 -0.01 0.07 0.02 0.02 4 1 -0.22 -0.21 -0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 5 1 -0.12 -0.32 -0.02 0.06 0.09 0.05 -0.09 -0.26 -0.15 6 6 -0.02 -0.08 -0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 7 6 -0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 8 1 0.12 -0.32 0.02 -0.06 0.09 -0.05 -0.09 0.26 -0.15 9 1 -0.38 0.13 -0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 10 1 0.22 -0.21 0.03 0.04 -0.07 0.04 0.27 -0.08 -0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.16 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.16 0.00 13 1 -0.01 0.01 0.00 -0.14 0.45 -0.08 -0.07 0.36 -0.06 14 1 -0.01 0.00 0.00 0.09 -0.45 -0.15 0.00 0.37 0.10 15 1 0.01 0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 16 1 0.01 0.00 0.00 -0.09 -0.45 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.3546 1326.9205 1454.9717 Red. masses -- 1.4707 1.5033 1.2177 Frc consts -- 1.4227 1.5595 1.5188 IR Inten -- 0.2767 1.5203 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 2 6 -0.05 0.02 -0.08 0.05 0.01 0.06 -0.05 -0.06 -0.06 3 1 -0.05 0.01 0.04 0.03 -0.02 -0.08 0.20 0.05 0.40 4 1 0.25 0.27 0.14 -0.19 -0.23 -0.12 0.10 0.36 0.10 5 1 -0.23 -0.42 -0.24 0.21 0.41 0.22 0.11 0.34 0.09 6 6 0.05 0.02 0.08 0.05 -0.01 0.06 0.05 -0.06 0.06 7 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 8 1 0.23 -0.42 0.24 0.21 -0.41 0.22 -0.11 0.34 -0.09 9 1 0.05 0.01 -0.04 0.03 0.02 -0.08 -0.20 0.05 -0.40 10 1 -0.25 0.27 -0.14 -0.19 0.23 -0.12 -0.10 0.36 -0.10 11 6 0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 13 1 -0.08 0.12 0.00 0.05 0.20 -0.09 -0.01 0.00 0.00 14 1 0.02 -0.09 -0.03 0.08 0.21 0.05 -0.01 0.00 0.00 15 1 0.08 0.12 0.00 0.05 -0.20 -0.09 0.01 0.00 0.00 16 1 -0.02 -0.09 0.03 0.08 -0.21 0.05 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4568 1514.3547 1567.9459 Red. masses -- 1.1082 1.6324 1.4339 Frc consts -- 1.4544 2.2057 2.0769 IR Inten -- 1.1757 6.8588 2.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.03 0.05 0.04 2 6 0.00 0.00 0.00 0.02 0.16 0.01 -0.02 -0.05 -0.02 3 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 -0.10 0.02 -0.25 4 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 -0.03 -0.32 -0.09 5 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 0.04 0.06 0.01 6 6 0.00 0.00 0.00 0.02 -0.16 0.01 -0.02 0.05 -0.02 7 6 0.00 0.00 0.00 0.03 0.01 0.04 0.03 -0.05 0.04 8 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 0.04 -0.06 0.01 9 1 0.00 0.00 0.00 -0.27 0.05 -0.41 -0.10 -0.02 -0.25 10 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 -0.03 0.32 -0.09 11 6 0.01 0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 -0.01 12 6 -0.01 0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 -0.01 13 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 -0.03 -0.27 0.27 14 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 -0.18 -0.27 -0.20 15 1 0.02 -0.38 -0.31 0.03 -0.11 -0.10 -0.03 0.27 0.27 16 1 0.19 -0.40 0.24 0.09 -0.11 0.06 -0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.4665 1617.2682 3152.8305 Red. masses -- 2.4793 2.3651 1.0816 Frc consts -- 3.8027 3.6447 6.3343 IR Inten -- 1.3568 0.6245 4.0090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 -0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 2 6 0.06 0.16 0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 3 1 0.07 -0.07 0.22 0.16 -0.08 0.33 0.01 0.20 -0.02 4 1 0.06 0.36 0.07 0.06 0.38 0.03 0.02 -0.03 0.06 5 1 -0.10 -0.14 -0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 6 6 0.06 -0.16 0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 7 6 -0.06 0.09 -0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 8 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 9 1 0.07 0.07 0.22 -0.16 -0.08 -0.33 -0.01 0.20 0.02 10 1 0.06 -0.36 0.07 -0.06 0.38 -0.03 -0.02 -0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.21 0.23 0.01 0.00 -0.01 -0.02 -0.02 -0.03 14 1 -0.11 -0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 0.02 15 1 0.04 0.21 0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 16 1 -0.11 0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 34 35 36 A A A Frequencies -- 3162.2503 3163.1763 3170.4488 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2760 6.2877 IR Inten -- 2.9887 23.2314 26.9176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 2 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 3 1 0.01 0.15 -0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 4 1 0.04 -0.05 0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 5 1 -0.05 0.05 -0.07 0.19 -0.18 0.28 -0.08 0.07 -0.12 6 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 7 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 8 1 0.05 0.05 0.07 0.19 0.18 0.28 0.08 0.07 0.12 9 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 10 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 11 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 12 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 13 1 -0.24 -0.27 -0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 14 1 0.05 -0.19 0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 15 1 0.24 -0.27 0.41 -0.03 0.04 -0.06 -0.08 0.09 -0.13 16 1 -0.05 -0.19 -0.34 0.01 0.03 0.05 0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.4740 3177.5152 3239.1151 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4427 6.8887 IR Inten -- 10.6487 7.5633 1.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 2 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 3 1 0.00 0.01 0.00 -0.01 -0.28 0.03 0.01 0.16 -0.02 4 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 5 1 0.10 -0.09 0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 6 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 8 1 0.10 0.09 0.14 0.28 0.26 0.40 0.01 0.01 0.02 9 1 0.00 -0.01 0.00 -0.01 0.28 0.03 -0.01 0.16 0.02 10 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 11 6 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 12 6 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 13 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 0.17 0.19 0.27 14 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 0.06 -0.27 0.46 15 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 16 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 -0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.7230 3247.1946 3263.4615 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1892 15.9440 22.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.43 0.04 -0.02 -0.38 0.03 0.00 0.05 0.00 4 1 0.17 -0.19 0.48 0.16 -0.18 0.47 -0.02 0.02 -0.06 5 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 0.01 0.01 8 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 9 1 -0.03 0.43 0.04 0.02 -0.38 -0.03 0.00 -0.05 0.00 10 1 0.17 0.19 0.48 -0.16 -0.18 -0.47 -0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 12 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 13 1 -0.02 -0.02 -0.02 0.07 0.08 0.12 -0.19 -0.22 -0.31 14 1 -0.01 0.04 -0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 15 1 -0.02 0.02 -0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 16 1 -0.01 -0.04 -0.07 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.80452 521.92818 800.21207 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16595 0.10824 Rotational constants (GHZ): 4.34036 3.45783 2.25533 1 imaginary frequencies ignored. Zero-point vibrational energy 369074.4 (Joules/Mol) 88.21089 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.39 293.12 409.32 542.54 582.30 (Kelvin) 705.70 850.67 897.88 1002.56 1125.82 1172.87 1230.59 1309.75 1369.13 1397.78 1416.59 1427.88 1454.55 1462.97 1597.51 1603.67 1806.33 1813.55 1843.58 1909.14 2093.38 2147.31 2178.82 2255.92 2321.42 2326.89 4536.21 4549.77 4551.10 4561.56 4567.35 4571.73 4660.36 4668.43 4671.98 4695.39 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.804 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872644D-51 -51.059163 -117.568067 Total V=0 0.397919D+14 13.599795 31.314685 Vib (Bot) 0.200143D-63 -63.698659 -146.671583 Vib (Bot) 1 0.149898D+01 0.175796 0.404786 Vib (Bot) 2 0.977338D+00 -0.009955 -0.022923 Vib (Bot) 3 0.674201D+00 -0.171210 -0.394227 Vib (Bot) 4 0.480461D+00 -0.318342 -0.733010 Vib (Bot) 5 0.438864D+00 -0.357670 -0.823565 Vib (Bot) 6 0.337897D+00 -0.471216 -1.085014 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367188 Vib (V=0) 0.912638D+01 0.960299 2.211170 Vib (V=0) 1 0.208017D+01 0.318099 0.732451 Vib (V=0) 2 0.159781D+01 0.203525 0.468635 Vib (V=0) 3 0.133937D+01 0.126902 0.292202 Vib (V=0) 4 0.119343D+01 0.076796 0.176830 Vib (V=0) 5 0.116528D+01 0.066431 0.152964 Vib (V=0) 6 0.110347D+01 0.042760 0.098459 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173699 11.912882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003693 0.000007707 -0.000007021 2 6 0.000010761 -0.000000657 0.000004078 3 1 -0.000006208 -0.000000959 -0.000002389 4 1 -0.000004216 0.000004506 -0.000000024 5 1 0.000001146 -0.000001423 -0.000000010 6 6 0.000011069 0.000000355 0.000004019 7 6 -0.000004099 -0.000007600 -0.000006792 8 1 0.000001080 0.000001382 -0.000000047 9 1 -0.000006132 0.000000955 -0.000002527 10 1 -0.000004292 -0.000004350 0.000000111 11 6 -0.000000804 -0.000002079 0.000005940 12 6 -0.000000615 0.000002223 0.000005936 13 1 0.000000837 -0.000002631 0.000001015 14 1 0.000002264 0.000001376 -0.000001675 15 1 0.000000560 0.000002456 0.000000995 16 1 0.000002343 -0.000001262 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011069 RMS 0.000004090 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018311 RMS 0.000004348 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 --- -0.03352 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02217 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03371 0.04375 0.04883 Eigenvalues --- 0.04978 0.05174 0.05480 0.05592 0.05768 Eigenvalues --- 0.06087 0.06486 0.07457 0.09199 0.12113 Eigenvalues --- 0.12625 0.14231 0.16778 0.35300 0.35389 Eigenvalues --- 0.35947 0.35978 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37579 0.46105 Eigenvalues --- 0.46310 0.50329 Eigenvectors required to have negative eigenvalues: R11 R4 D42 D40 D4 1 0.58141 0.58141 0.18804 -0.18803 0.17703 D21 D3 D24 A6 A18 1 -0.17703 0.15007 -0.15007 -0.11820 -0.11820 Angle between quadratic step and forces= 44.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011412 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 0.00000 0.00000 -0.00002 -0.00002 2.61359 R2 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R3 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R4 4.29399 -0.00001 0.00000 0.00006 0.00006 4.29405 R5 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R6 2.65917 0.00000 0.00000 0.00003 0.00003 2.65920 R7 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R8 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 4.29399 -0.00001 0.00000 0.00006 0.00006 4.29405 R12 2.61914 0.00000 0.00000 -0.00003 -0.00003 2.61911 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A2 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A3 1.78483 0.00002 0.00000 0.00018 0.00018 1.78500 A4 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A5 1.82358 -0.00001 0.00000 -0.00013 -0.00013 1.82344 A6 1.47775 -0.00001 0.00000 -0.00017 -0.00017 1.47758 A7 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A8 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A9 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A10 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A11 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 A12 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A13 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A14 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A15 1.78483 0.00002 0.00000 0.00018 0.00018 1.78500 A16 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A17 1.82358 -0.00001 0.00000 -0.00014 -0.00014 1.82344 A18 1.47775 -0.00001 0.00000 -0.00017 -0.00017 1.47758 A19 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A20 1.58451 0.00000 0.00000 -0.00008 -0.00008 1.58444 A21 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A22 2.09410 0.00000 0.00000 0.00006 0.00006 2.09416 A23 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A24 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A25 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A26 1.58450 0.00000 0.00000 -0.00007 -0.00007 1.58444 A27 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A28 2.09410 0.00000 0.00000 0.00005 0.00005 2.09416 A29 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A30 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 D1 0.11431 0.00000 0.00000 -0.00007 -0.00007 0.11424 D2 3.01615 0.00000 0.00000 -0.00012 -0.00012 3.01604 D3 2.80280 0.00000 0.00000 0.00005 0.00005 2.80285 D4 -0.57855 0.00000 0.00000 0.00001 0.00001 -0.57854 D5 -1.89126 0.00000 0.00000 -0.00006 -0.00006 -1.89132 D6 1.01058 -0.00001 0.00000 -0.00010 -0.00010 1.01048 D7 -0.86340 0.00000 0.00000 0.00004 0.00004 -0.86336 D8 -2.99719 0.00000 0.00000 0.00002 0.00002 -2.99717 D9 1.27555 0.00000 0.00000 0.00000 0.00000 1.27555 D10 -3.05906 0.00000 0.00000 -0.00003 -0.00003 -3.05910 D11 1.09033 0.00000 0.00000 -0.00006 -0.00006 1.09027 D12 -0.92011 0.00000 0.00000 -0.00008 -0.00008 -0.92019 D13 1.23546 0.00000 0.00000 -0.00001 -0.00001 1.23545 D14 -0.89833 0.00000 0.00000 -0.00004 -0.00004 -0.89837 D15 -2.90878 0.00000 0.00000 -0.00005 -0.00005 -2.90883 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.90358 0.00000 0.00000 0.00005 0.00005 -2.90353 D18 2.90357 0.00000 0.00000 -0.00004 -0.00004 2.90353 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.01616 0.00000 0.00000 0.00012 0.00012 -3.01604 D21 0.57854 0.00000 0.00000 0.00000 0.00000 0.57854 D22 -1.01058 0.00001 0.00000 0.00010 0.00010 -1.01048 D23 -0.11432 0.00000 0.00000 0.00007 0.00007 -0.11424 D24 -2.80280 0.00000 0.00000 -0.00005 -0.00005 -2.80285 D25 1.89126 0.00000 0.00000 0.00006 0.00006 1.89132 D26 0.86342 0.00000 0.00000 -0.00007 -0.00007 0.86336 D27 2.99721 0.00000 0.00000 -0.00004 -0.00004 2.99717 D28 -1.27553 0.00000 0.00000 -0.00002 -0.00002 -1.27555 D29 3.05909 0.00000 0.00000 0.00001 0.00001 3.05910 D30 -1.09031 0.00000 0.00000 0.00003 0.00003 -1.09027 D31 0.92014 0.00000 0.00000 0.00005 0.00005 0.92019 D32 -1.23543 0.00000 0.00000 -0.00002 -0.00002 -1.23545 D33 0.89836 0.00000 0.00000 0.00001 0.00001 0.89837 D34 2.90880 0.00000 0.00000 0.00003 0.00003 2.90883 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 -1.78928 0.00000 0.00000 0.00008 0.00008 -1.78920 D37 1.80123 0.00000 0.00000 -0.00005 -0.00005 1.80118 D38 1.78927 0.00000 0.00000 -0.00007 -0.00007 1.78920 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.69267 0.00000 0.00000 -0.00013 -0.00013 -2.69281 D41 -1.80125 0.00000 0.00000 0.00007 0.00007 -1.80118 D42 2.69267 0.00000 0.00000 0.00014 0.00014 2.69281 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-8.716675D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.084 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2723 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4072 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3831 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.084 -DE/DX = 0.0 ! ! R11 R(7,12) 2.2723 -DE/DX = 0.0 ! ! R12 R(11,12) 1.386 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0842 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0234 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6616 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.2632 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.485 -DE/DX = 0.0 ! ! A5 A(3,1,11) 104.4833 -DE/DX = 0.0 ! ! A6 A(4,1,11) 84.6688 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.6672 -DE/DX = 0.0 ! ! A8 A(1,2,6) 122.0347 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.9096 -DE/DX = 0.0 ! ! A10 A(2,6,7) 122.0346 -DE/DX = 0.0 ! ! A11 A(2,6,8) 117.9097 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6673 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.0236 -DE/DX = 0.0 ! ! A14 A(6,7,10) 120.6614 -DE/DX = 0.0 ! ! A15 A(6,7,12) 102.263 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.485 -DE/DX = 0.0 ! ! A17 A(9,7,12) 104.4833 -DE/DX = 0.0 ! ! A18 A(10,7,12) 84.6688 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.1181 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.7859 -DE/DX = 0.0 ! ! A21 A(1,11,14) 91.3047 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.983 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0537 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.1607 -DE/DX = 0.0 ! ! A25 A(7,12,11) 109.1181 -DE/DX = 0.0 ! ! A26 A(7,12,15) 90.7853 -DE/DX = 0.0 ! ! A27 A(7,12,16) 91.3051 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.9832 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.0536 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.1607 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 6.5497 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 172.8129 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 160.5884 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -33.1484 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -108.3614 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 57.9017 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -49.4691 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -171.7263 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 73.0837 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -175.2714 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 62.4715 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -52.7185 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 70.7865 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -51.4707 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -166.6607 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) -166.3627 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) 166.3624 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) -0.0002 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) -172.8131 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) 33.148 -DE/DX = 0.0 ! ! D22 D(2,6,7,12) -57.9019 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -6.5498 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -160.5886 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) 108.3614 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) 49.4705 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) 171.7276 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) -73.0824 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) 175.2729 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) -62.47 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) 52.7199 -DE/DX = 0.0 ! ! D32 D(10,7,12,11) -70.7849 -DE/DX = 0.0 ! ! D33 D(10,7,12,15) 51.4722 -DE/DX = 0.0 ! ! D34 D(10,7,12,16) 166.6621 -DE/DX = 0.0 ! ! D35 D(1,11,12,7) -0.0007 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) -102.5184 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) 103.2028 -DE/DX = 0.0 ! ! D38 D(13,11,12,7) 102.5176 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) -0.0001 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -154.2788 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) -103.2039 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 154.2784 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 00:21:57 2013.