Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3616. 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 11-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_B3L YP(G)(0K).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity temperature=0. 001 ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2,112=-1000/1,3; 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=4,14=-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=1,14=-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 -0.95036 1.21864 -0.2542 H -0.81425 1.2999 -1.33119 H -1.31163 2.14527 0.19153 C -0.95037 -1.21863 -0.2542 H -1.31166 -2.14526 0.19153 H -0.81426 -1.29989 -1.33119 C -1.43139 0.00001 0.26018 H -1.82319 0.00001 1.27791 C 0.95036 -1.21864 0.2542 H 0.81425 -1.2999 1.33119 H 1.31163 -2.14527 -0.19153 C 0.95037 1.21863 0.2542 H 1.31165 2.14526 -0.19153 H 0.81426 1.29989 1.33119 C 1.43139 -0.00001 -0.26018 H 1.82319 -0.00001 -1.27791 Add virtual bond connecting atoms C9 and C4 Dist= 3.72D+00. Add virtual bond connecting atoms C12 and C1 Dist= 3.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4075 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.9675 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.4075 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 97.7501 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 118.2538 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 102.3892 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 118.2536 calculate D2E/DX2 analytically ! ! A9 A(5,4,9) 102.3893 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 117.9646 calculate D2E/DX2 analytically ! ! A11 A(6,4,9) 97.7502 calculate D2E/DX2 analytically ! ! A12 A(7,4,9) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 119.9523 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 117.6355 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 97.7501 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 102.3892 calculate D2E/DX2 analytically ! ! A18 A(4,9,15) 103.6341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4944 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 117.9645 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 118.2538 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 102.3892 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 97.7501 calculate D2E/DX2 analytically ! ! A24 A(1,12,15) 103.6341 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 112.4945 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 118.2538 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 117.9645 calculate D2E/DX2 analytically ! ! A28 A(9,15,12) 119.9523 calculate D2E/DX2 analytically ! ! A29 A(9,15,16) 117.6355 calculate D2E/DX2 analytically ! ! A30 A(12,15,16) 117.6355 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 41.4283 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -163.6149 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -177.578 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) -22.6213 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,4) -65.1834 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,8) 89.7734 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) 56.1944 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 171.3592 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,15) -67.3099 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,13) -58.9704 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) 56.1945 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,15) 177.5254 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,13) 177.5254 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,14) -67.3098 calculate D2E/DX2 analytically ! ! D15 D(7,1,12,15) 54.0211 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) 177.578 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) 22.6212 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) -41.4284 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) 163.6148 calculate D2E/DX2 analytically ! ! D20 D(9,4,7,1) 65.1834 calculate D2E/DX2 analytically ! ! D21 D(9,4,7,8) -89.7734 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -56.1943 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,11) 58.9705 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,15) -177.5253 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,10) -171.3592 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,11) -56.1944 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,15) 67.3099 calculate D2E/DX2 analytically ! ! D28 D(7,4,9,10) 67.3098 calculate D2E/DX2 analytically ! ! D29 D(7,4,9,11) -177.5254 calculate D2E/DX2 analytically ! ! D30 D(7,4,9,15) -54.0211 calculate D2E/DX2 analytically ! ! D31 D(4,9,15,12) 65.1834 calculate D2E/DX2 analytically ! ! D32 D(4,9,15,16) -89.7735 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) -41.4284 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 163.6148 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) 177.578 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 22.6212 calculate D2E/DX2 analytically ! ! D37 D(1,12,15,9) -65.1833 calculate D2E/DX2 analytically ! ! D38 D(1,12,15,16) 89.7735 calculate D2E/DX2 analytically ! ! D39 D(13,12,15,9) -177.578 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,16) -22.6212 calculate D2E/DX2 analytically ! ! D41 D(14,12,15,9) 41.4284 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,16) -163.6148 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950358 1.218639 -0.254200 2 1 0 -0.814249 1.299897 -1.331189 3 1 0 -1.311633 2.145272 0.191531 4 6 0 -0.950370 -1.218630 -0.254201 5 1 0 -1.311655 -2.145259 0.191532 6 1 0 -0.814262 -1.299890 -1.331189 7 6 0 -1.431389 0.000007 0.260183 8 1 0 -1.823192 0.000009 1.277908 9 6 0 0.950358 -1.218639 0.254200 10 1 0 0.814249 -1.299897 1.331189 11 1 0 1.311633 -2.145272 -0.191531 12 6 0 0.950370 1.218630 0.254200 13 1 0 1.311654 2.145260 -0.191532 14 1 0 0.814262 1.299889 1.331189 15 6 0 1.431389 -0.000007 -0.260183 16 1 0 1.823193 -0.000009 -1.277908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088593 0.000000 3 H 1.089883 1.811277 0.000000 4 C 2.437269 2.742519 3.412481 0.000000 5 H 3.412480 3.799367 4.290531 1.089884 0.000000 6 H 2.742520 2.599787 3.799368 1.088592 1.811278 7 C 1.407496 2.145470 2.149701 1.407496 2.149701 8 H 2.143421 3.084649 2.458467 2.143422 2.458467 9 C 3.132334 3.459815 4.054186 1.967546 2.445251 10 H 3.459815 4.061920 4.205637 2.373593 2.555958 11 H 4.054186 4.205637 5.043514 2.445251 2.651109 12 C 1.967546 2.373593 2.445251 3.132335 4.054187 13 H 2.445251 2.555958 2.651108 4.054187 5.043515 14 H 2.373593 3.120946 2.555958 3.459816 4.205637 15 C 2.675416 2.807079 3.511472 2.675417 3.511473 16 H 3.197760 2.940866 4.072912 3.197759 4.072913 6 7 8 9 10 6 H 0.000000 7 C 2.145470 0.000000 8 H 3.084650 1.090538 0.000000 9 C 2.373593 2.675416 3.197759 0.000000 10 H 3.120946 2.807079 2.940865 1.088593 0.000000 11 H 2.555958 3.511472 4.072912 1.089883 1.811277 12 C 3.459816 2.675417 3.197759 2.437269 2.742519 13 H 4.205639 3.511473 4.072912 3.412481 3.799368 14 H 4.061920 2.807080 2.940866 2.742519 2.599786 15 C 2.807080 2.909687 3.599725 1.407496 2.145470 16 H 2.940867 3.599726 4.452900 2.143421 3.084650 11 12 13 14 15 11 H 0.000000 12 C 3.412481 0.000000 13 H 4.290532 1.089884 0.000000 14 H 3.799367 1.088593 1.811279 0.000000 15 C 2.149701 1.407496 2.149702 2.145470 0.000000 16 H 2.458467 2.143422 2.458468 3.084650 1.090539 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950358 1.218639 -0.254200 2 1 0 -0.814249 1.299897 -1.331189 3 1 0 -1.311633 2.145272 0.191531 4 6 0 -0.950370 -1.218630 -0.254201 5 1 0 -1.311655 -2.145259 0.191532 6 1 0 -0.814262 -1.299890 -1.331189 7 6 0 -1.431389 0.000007 0.260183 8 1 0 -1.823192 0.000009 1.277908 9 6 0 0.950358 -1.218639 0.254200 10 1 0 0.814249 -1.299897 1.331189 11 1 0 1.311633 -2.145272 -0.191531 12 6 0 0.950370 1.218630 0.254201 13 1 0 1.311655 2.145259 -0.191532 14 1 0 0.814262 1.299890 1.331189 15 6 0 1.431389 -0.000007 -0.260183 16 1 0 1.823192 -0.000009 -1.277908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147768 4.0709043 2.4592534 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276312840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.556983030 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0102 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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.09D-01 1.60D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.00D-02 7.14D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.31D-04 2.21D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.27D-06 2.79D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.58D-09 2.12D-05. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.55D-11 7.91D-07. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.04D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 147 with 27 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.375396 0.359563 -0.047609 0.005478 -0.008052 2 H 0.375396 0.575624 -0.041723 -0.008052 -0.000122 0.004809 3 H 0.359563 -0.041723 0.577363 0.005478 -0.000204 -0.000122 4 C -0.047609 -0.008052 0.005478 5.092113 0.359563 0.375396 5 H 0.005478 -0.000122 -0.000204 0.359563 0.577363 -0.041723 6 H -0.008052 0.004809 -0.000122 0.375396 -0.041723 0.575623 7 C 0.552866 -0.033089 -0.028095 0.552865 -0.028095 -0.033089 8 H -0.053272 0.005619 -0.007270 -0.053272 -0.007270 0.005619 9 C -0.021657 -0.000150 0.000565 0.148781 -0.009392 -0.023416 10 H -0.000150 0.000066 -0.000044 -0.023416 -0.002091 0.002412 11 H 0.000565 -0.000044 -0.000002 -0.009392 -0.000788 -0.002091 12 C 0.148781 -0.023416 -0.009392 -0.021657 0.000565 -0.000150 13 H -0.009392 -0.002091 -0.000788 0.000565 -0.000002 -0.000044 14 H -0.023416 0.002412 -0.002091 -0.000150 -0.000044 0.000066 15 C -0.040062 -0.007663 0.002172 -0.040062 0.002172 -0.007663 16 H -0.001121 0.001524 -0.000048 -0.001121 -0.000048 0.001524 7 8 9 10 11 12 1 C 0.552866 -0.053272 -0.021657 -0.000150 0.000565 0.148781 2 H -0.033089 0.005619 -0.000150 0.000066 -0.000044 -0.023416 3 H -0.028095 -0.007270 0.000565 -0.000044 -0.000002 -0.009392 4 C 0.552865 -0.053272 0.148781 -0.023416 -0.009392 -0.021657 5 H -0.028095 -0.007270 -0.009392 -0.002091 -0.000788 0.000565 6 H -0.033089 0.005619 -0.023416 0.002412 -0.002091 -0.000150 7 C 4.831593 0.377856 -0.040062 -0.007663 0.002172 -0.040062 8 H 0.377856 0.616931 -0.001121 0.001524 -0.000048 -0.001121 9 C -0.040062 -0.001121 5.092113 0.375396 0.359563 -0.047609 10 H -0.007663 0.001524 0.375396 0.575624 -0.041723 -0.008052 11 H 0.002172 -0.000048 0.359563 -0.041723 0.577363 0.005478 12 C -0.040062 -0.001121 -0.047609 -0.008052 0.005478 5.092113 13 H 0.002172 -0.000048 0.005478 -0.000122 -0.000204 0.359563 14 H -0.007663 0.001524 -0.008052 0.004809 -0.000122 0.375396 15 C -0.055274 -0.000547 0.552866 -0.033089 -0.028095 0.552865 16 H -0.000547 0.000027 -0.053272 0.005619 -0.007270 -0.053272 13 14 15 16 1 C -0.009392 -0.023416 -0.040062 -0.001121 2 H -0.002091 0.002412 -0.007663 0.001524 3 H -0.000788 -0.002091 0.002172 -0.000048 4 C 0.000565 -0.000150 -0.040062 -0.001121 5 H -0.000002 -0.000044 0.002172 -0.000048 6 H -0.000044 0.000066 -0.007663 0.001524 7 C 0.002172 -0.007663 -0.055274 -0.000547 8 H -0.000048 0.001524 -0.000547 0.000027 9 C 0.005478 -0.008052 0.552866 -0.053272 10 H -0.000122 0.004809 -0.033089 0.005619 11 H -0.000204 -0.000122 -0.028095 -0.007270 12 C 0.359563 0.375396 0.552865 -0.053272 13 H 0.577363 -0.041723 -0.028095 -0.007270 14 H -0.041723 0.575623 -0.033089 0.005619 15 C -0.028095 -0.033089 4.831593 0.377856 16 H -0.007270 0.005619 0.377856 0.616931 Mulliken charges: 1 1 C -0.330029 2 H 0.150900 3 H 0.144637 4 C -0.330029 5 H 0.144637 6 H 0.150901 7 C -0.045885 8 H 0.114868 9 C -0.330029 10 H 0.150900 11 H 0.144637 12 C -0.330029 13 H 0.144637 14 H 0.150901 15 C -0.045885 16 H 0.114868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C -0.034491 7 C 0.068983 9 C -0.034492 12 C -0.034491 15 C 0.068983 APT charges: 1 1 C -0.898625 2 H 0.375125 3 H 0.504677 4 C -0.898625 5 H 0.504677 6 H 0.375125 7 C -0.382935 8 H 0.420580 9 C -0.898625 10 H 0.375125 11 H 0.504677 12 C -0.898625 13 H 0.504677 14 H 0.375125 15 C -0.382935 16 H 0.420580 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018822 4 C -0.018822 7 C 0.037644 9 C -0.018822 12 C -0.018822 15 C 0.037644 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= 0.0002 XXXZ= -10.2054 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276312840D+02 E-N=-1.003390407251D+03 KE= 2.321956807555D+02 Symmetry AG KE= 1.145627367987D+02 Symmetry AU KE= 1.176329439568D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 136.609 0.000 119.567 -14.514 0.000 78.978 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.000001835 0.000025040 -0.000014515 2 1 -0.000004326 -0.000000397 0.000007677 3 1 0.000002230 -0.000005880 0.000001200 4 6 0.000001426 -0.000024984 -0.000013210 5 1 0.000002459 0.000006195 0.000000872 6 1 -0.000004304 0.000000382 0.000007074 7 6 -0.000015916 -0.000000245 0.000033900 8 1 0.000005051 -0.000000070 -0.000007233 9 6 -0.000001835 -0.000025040 0.000014515 10 1 0.000004326 0.000000397 -0.000007677 11 1 -0.000002230 0.000005880 -0.000001200 12 6 -0.000001426 0.000024984 0.000013210 13 1 -0.000002459 -0.000006195 -0.000000872 14 1 0.000004304 -0.000000382 -0.000007074 15 6 0.000015916 0.000000245 -0.000033900 16 1 -0.000005051 0.000000070 0.000007233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033900 RMS 0.000011823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022335 RMS 0.000005411 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R4 R8 R15 R7 R3 1 -0.56421 0.56421 0.11339 -0.11339 0.11339 R12 D3 D35 D16 D39 1 -0.11339 -0.10870 -0.10870 -0.10870 -0.10870 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R7 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R8 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R9 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R10 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R16 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A9 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A14 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A16 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A22 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A23 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A24 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A25 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A26 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A27 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A28 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A29 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A30 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 D1 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D2 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D3 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D4 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39475 D5 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D6 1.56684 0.00000 0.00000 0.00004 0.00004 1.56688 D7 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D8 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D9 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D10 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D11 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D12 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D13 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D14 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D15 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D16 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D18 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D19 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D20 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D21 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D22 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D23 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D24 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D25 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D26 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D27 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D28 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D29 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D30 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D31 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D32 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D33 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D34 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D35 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D36 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39475 D37 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D38 1.56684 0.00000 0.00000 0.00004 0.00004 1.56688 D39 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D40 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D41 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.662509D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,12) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4075 -DE/DX = 0.0 ! ! R8 R(4,9) 1.9675 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,15) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R15 R(12,15) 1.4075 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,12) 97.7501 -DE/DX = 0.0 ! ! A4 A(3,1,7) 118.2538 -DE/DX = 0.0 ! ! A5 A(3,1,12) 102.3892 -DE/DX = 0.0 ! ! A6 A(7,1,12) 103.6341 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.4945 -DE/DX = 0.0 ! ! A8 A(5,4,7) 118.2536 -DE/DX = 0.0 ! ! A9 A(5,4,9) 102.3893 -DE/DX = 0.0 ! ! A10 A(6,4,7) 117.9646 -DE/DX = 0.0 ! ! A11 A(6,4,9) 97.7501 -DE/DX = 0.0 ! ! A12 A(7,4,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(1,7,4) 119.9523 -DE/DX = 0.0 ! ! A14 A(1,7,8) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,7,8) 117.6355 -DE/DX = 0.0 ! ! A16 A(4,9,10) 97.7501 -DE/DX = 0.0 ! ! A17 A(4,9,11) 102.3892 -DE/DX = 0.0 ! ! A18 A(4,9,15) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A20 A(10,9,15) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,15) 118.2538 -DE/DX = 0.0 ! ! A22 A(1,12,13) 102.3893 -DE/DX = 0.0 ! ! A23 A(1,12,14) 97.7501 -DE/DX = 0.0 ! ! A24 A(1,12,15) 103.6341 -DE/DX = 0.0 ! ! A25 A(13,12,14) 112.4945 -DE/DX = 0.0 ! ! A26 A(13,12,15) 118.2536 -DE/DX = 0.0 ! ! A27 A(14,12,15) 117.9646 -DE/DX = 0.0 ! ! A28 A(9,15,12) 119.9523 -DE/DX = 0.0 ! ! A29 A(9,15,16) 117.6354 -DE/DX = 0.0 ! ! A30 A(12,15,16) 117.6355 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 41.4283 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -163.6149 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -177.578 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -22.6213 -DE/DX = 0.0 ! ! D5 D(12,1,7,4) -65.1834 -DE/DX = 0.0 ! ! D6 D(12,1,7,8) 89.7734 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) 56.1943 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 171.3592 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -67.3098 -DE/DX = 0.0 ! ! D10 D(3,1,12,13) -58.9704 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) 56.1944 -DE/DX = 0.0 ! ! D12 D(3,1,12,15) 177.5254 -DE/DX = 0.0 ! ! D13 D(7,1,12,13) 177.5253 -DE/DX = 0.0 ! ! D14 D(7,1,12,14) -67.3099 -DE/DX = 0.0 ! ! D15 D(7,1,12,15) 54.0211 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) 177.578 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) 22.6212 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) -41.4284 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 163.6148 -DE/DX = 0.0 ! ! D20 D(9,4,7,1) 65.1834 -DE/DX = 0.0 ! ! D21 D(9,4,7,8) -89.7734 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -56.1943 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) 58.9704 -DE/DX = 0.0 ! ! D24 D(5,4,9,15) -177.5253 -DE/DX = 0.0 ! ! D25 D(6,4,9,10) -171.3592 -DE/DX = 0.0 ! ! D26 D(6,4,9,11) -56.1944 -DE/DX = 0.0 ! ! D27 D(6,4,9,15) 67.3099 -DE/DX = 0.0 ! ! D28 D(7,4,9,10) 67.3098 -DE/DX = 0.0 ! ! D29 D(7,4,9,11) -177.5254 -DE/DX = 0.0 ! ! D30 D(7,4,9,15) -54.0211 -DE/DX = 0.0 ! ! D31 D(4,9,15,12) 65.1834 -DE/DX = 0.0 ! ! D32 D(4,9,15,16) -89.7734 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) -41.4283 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 163.6149 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) 177.578 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 22.6213 -DE/DX = 0.0 ! ! D37 D(1,12,15,9) -65.1834 -DE/DX = 0.0 ! ! D38 D(1,12,15,16) 89.7734 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.578 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -22.6212 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 41.4284 -DE/DX = 0.0 ! ! D42 D(14,12,15,16) -163.6148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950358 1.218639 -0.254200 2 1 0 -0.814249 1.299897 -1.331189 3 1 0 -1.311633 2.145272 0.191531 4 6 0 -0.950370 -1.218630 -0.254201 5 1 0 -1.311655 -2.145259 0.191532 6 1 0 -0.814262 -1.299890 -1.331189 7 6 0 -1.431389 0.000007 0.260183 8 1 0 -1.823192 0.000009 1.277908 9 6 0 0.950358 -1.218639 0.254200 10 1 0 0.814249 -1.299897 1.331189 11 1 0 1.311633 -2.145272 -0.191531 12 6 0 0.950370 1.218630 0.254201 13 1 0 1.311655 2.145259 -0.191532 14 1 0 0.814262 1.299890 1.331189 15 6 0 1.431389 -0.000007 -0.260183 16 1 0 1.823192 -0.000009 -1.277908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088593 0.000000 3 H 1.089883 1.811277 0.000000 4 C 2.437269 2.742519 3.412481 0.000000 5 H 3.412480 3.799367 4.290531 1.089884 0.000000 6 H 2.742520 2.599787 3.799368 1.088592 1.811278 7 C 1.407496 2.145470 2.149701 1.407496 2.149701 8 H 2.143421 3.084649 2.458467 2.143422 2.458467 9 C 3.132334 3.459815 4.054186 1.967546 2.445251 10 H 3.459815 4.061919 4.205637 2.373593 2.555958 11 H 4.054186 4.205637 5.043514 2.445251 2.651109 12 C 1.967546 2.373593 2.445251 3.132335 4.054187 13 H 2.445251 2.555958 2.651109 4.054187 5.043514 14 H 2.373593 3.120946 2.555958 3.459816 4.205638 15 C 2.675416 2.807079 3.511472 2.675417 3.511473 16 H 3.197759 2.940865 4.072912 3.197759 4.072913 6 7 8 9 10 6 H 0.000000 7 C 2.145470 0.000000 8 H 3.084650 1.090538 0.000000 9 C 2.373593 2.675416 3.197759 0.000000 10 H 3.120946 2.807079 2.940865 1.088593 0.000000 11 H 2.555958 3.511472 4.072912 1.089883 1.811277 12 C 3.459816 2.675417 3.197759 2.437269 2.742519 13 H 4.205638 3.511473 4.072913 3.412480 3.799367 14 H 4.061921 2.807080 2.940866 2.742520 2.599787 15 C 2.807080 2.909687 3.599725 1.407496 2.145470 16 H 2.940866 3.599725 4.452899 2.143421 3.084649 11 12 13 14 15 11 H 0.000000 12 C 3.412481 0.000000 13 H 4.290531 1.089884 0.000000 14 H 3.799368 1.088592 1.811278 0.000000 15 C 2.149701 1.407496 2.149701 2.145470 0.000000 16 H 2.458467 2.143422 2.458467 3.084650 1.090538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950358 1.218639 -0.254200 2 1 0 -0.814249 1.299897 -1.331189 3 1 0 -1.311633 2.145272 0.191531 4 6 0 -0.950370 -1.218630 -0.254201 5 1 0 -1.311655 -2.145259 0.191532 6 1 0 -0.814262 -1.299890 -1.331189 7 6 0 -1.431389 0.000007 0.260183 8 1 0 -1.823192 0.000009 1.277908 9 6 0 0.950358 -1.218639 0.254200 10 1 0 0.814249 -1.299897 1.331189 11 1 0 1.311633 -2.145272 -0.191531 12 6 0 0.950370 1.218630 0.254201 13 1 0 1.311655 2.145259 -0.191532 14 1 0 0.814262 1.299890 1.331189 15 6 0 1.431389 -0.000007 -0.260183 16 1 0 1.823192 -0.000009 -1.277908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147768 4.0709043 2.4592534 1|1| IMPERIAL COLLEGE-CHWS-128|FTS|RB3LYP|6-31G(d)|C6H10|HD1311|11-Feb -2014|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity tempe rature=0.001||Title Card Required||0,1|C,-0.950358,1.218639,-0.2542|H, -0.814249,1.299897,-1.331189|H,-1.311633,2.145272,0.191531|C,-0.95037, -1.21863,-0.254201|H,-1.311655,-2.145259,0.191532|H,-0.814262,-1.29989 ,-1.331189|C,-1.431389,0.000007,0.260183|H,-1.823192,0.000009,1.277908 |C,0.950358,-1.218639,0.2541997391|H,0.814249,-1.299897,1.3311887391|H ,1.311633,-2.145272,-0.1915312609|C,0.95037,1.21863,0.2542007391|H,1.3 11655,2.145259,-0.1915322609|H,0.814262,1.29989,1.3311887391|C,1.43138 9,-0.000007,-0.2601832609|H,1.823192,-0.000009,-1.2779082609||Version= EM64W-G09RevD.01|State=1-AG|HF=-234.556983|RMSD=9.336e-009|RMSF=1.182e -005|Dipole=0.,0.,0.|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-3.1962463,1.9 222819,1.2739644,0.0000246,-1.2419888,0.000009|PG=CI [X(C6H10)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 20:18:40 2014. 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=4,29=7,30=1,38=1,40=1,112=-1000/1,3; 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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_B3LYP(G)(0K).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.950358,1.218639,-0.2542 H,0,-0.814249,1.299897,-1.331189 H,0,-1.311633,2.145272,0.191531 C,0,-0.95037,-1.21863,-0.254201 H,0,-1.311655,-2.145259,0.191532 H,0,-0.814262,-1.29989,-1.331189 C,0,-1.431389,0.000007,0.260183 H,0,-1.823192,0.000009,1.277908 C,0,0.950358,-1.218639,0.2541997391 H,0,0.814249,-1.299897,1.3311887391 H,0,1.311633,-2.145272,-0.1915312609 C,0,0.95037,1.21863,0.2542007391 H,0,1.311655,2.145259,-0.1915322609 H,0,0.814262,1.29989,1.3311887391 C,0,1.431389,-0.000007,-0.2601832609 H,0,1.823192,-0.000009,-1.2779082609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4075 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.9675 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.4075 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 97.7501 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 118.2538 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 102.3892 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 118.2536 calculate D2E/DX2 analytically ! ! A9 A(5,4,9) 102.3893 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 117.9646 calculate D2E/DX2 analytically ! ! A11 A(6,4,9) 97.7501 calculate D2E/DX2 analytically ! ! A12 A(7,4,9) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(1,7,4) 119.9523 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 117.6355 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 97.7501 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 102.3892 calculate D2E/DX2 analytically ! ! A18 A(4,9,15) 103.6341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4944 calculate D2E/DX2 analytically ! ! A20 A(10,9,15) 117.9645 calculate D2E/DX2 analytically ! ! A21 A(11,9,15) 118.2538 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 102.3893 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 97.7501 calculate D2E/DX2 analytically ! ! A24 A(1,12,15) 103.6341 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 112.4945 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 118.2536 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 117.9646 calculate D2E/DX2 analytically ! ! A28 A(9,15,12) 119.9523 calculate D2E/DX2 analytically ! ! A29 A(9,15,16) 117.6354 calculate D2E/DX2 analytically ! ! A30 A(12,15,16) 117.6355 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,4) 41.4283 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -163.6149 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,4) -177.578 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) -22.6213 calculate D2E/DX2 analytically ! ! D5 D(12,1,7,4) -65.1834 calculate D2E/DX2 analytically ! ! D6 D(12,1,7,8) 89.7734 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) 56.1943 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 171.3592 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,15) -67.3098 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,13) -58.9704 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,14) 56.1944 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,15) 177.5254 calculate D2E/DX2 analytically ! ! D13 D(7,1,12,13) 177.5253 calculate D2E/DX2 analytically ! ! D14 D(7,1,12,14) -67.3099 calculate D2E/DX2 analytically ! ! D15 D(7,1,12,15) 54.0211 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,1) 177.578 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,8) 22.6212 calculate D2E/DX2 analytically ! ! D18 D(6,4,7,1) -41.4284 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) 163.6148 calculate D2E/DX2 analytically ! ! D20 D(9,4,7,1) 65.1834 calculate D2E/DX2 analytically ! ! D21 D(9,4,7,8) -89.7734 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -56.1943 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,11) 58.9704 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,15) -177.5253 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,10) -171.3592 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,11) -56.1944 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,15) 67.3099 calculate D2E/DX2 analytically ! ! D28 D(7,4,9,10) 67.3098 calculate D2E/DX2 analytically ! ! D29 D(7,4,9,11) -177.5254 calculate D2E/DX2 analytically ! ! D30 D(7,4,9,15) -54.0211 calculate D2E/DX2 analytically ! ! D31 D(4,9,15,12) 65.1834 calculate D2E/DX2 analytically ! ! D32 D(4,9,15,16) -89.7734 calculate D2E/DX2 analytically ! ! D33 D(10,9,15,12) -41.4283 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) 163.6149 calculate D2E/DX2 analytically ! ! D35 D(11,9,15,12) 177.578 calculate D2E/DX2 analytically ! ! D36 D(11,9,15,16) 22.6213 calculate D2E/DX2 analytically ! ! D37 D(1,12,15,9) -65.1834 calculate D2E/DX2 analytically ! ! D38 D(1,12,15,16) 89.7734 calculate D2E/DX2 analytically ! ! D39 D(13,12,15,9) -177.578 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,16) -22.6212 calculate D2E/DX2 analytically ! ! D41 D(14,12,15,9) 41.4284 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,16) -163.6148 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 -0.950358 1.218639 -0.254200 2 1 0 -0.814249 1.299897 -1.331189 3 1 0 -1.311633 2.145272 0.191531 4 6 0 -0.950370 -1.218630 -0.254201 5 1 0 -1.311655 -2.145259 0.191532 6 1 0 -0.814262 -1.299890 -1.331189 7 6 0 -1.431389 0.000007 0.260183 8 1 0 -1.823192 0.000009 1.277908 9 6 0 0.950358 -1.218639 0.254200 10 1 0 0.814249 -1.299897 1.331189 11 1 0 1.311633 -2.145272 -0.191531 12 6 0 0.950370 1.218630 0.254201 13 1 0 1.311655 2.145259 -0.191532 14 1 0 0.814262 1.299890 1.331189 15 6 0 1.431389 -0.000007 -0.260183 16 1 0 1.823192 -0.000009 -1.277908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088593 0.000000 3 H 1.089883 1.811277 0.000000 4 C 2.437269 2.742519 3.412481 0.000000 5 H 3.412480 3.799367 4.290531 1.089884 0.000000 6 H 2.742520 2.599787 3.799368 1.088592 1.811278 7 C 1.407496 2.145470 2.149701 1.407496 2.149701 8 H 2.143421 3.084649 2.458467 2.143422 2.458467 9 C 3.132334 3.459815 4.054186 1.967546 2.445251 10 H 3.459815 4.061919 4.205637 2.373593 2.555958 11 H 4.054186 4.205637 5.043514 2.445251 2.651109 12 C 1.967546 2.373593 2.445251 3.132335 4.054187 13 H 2.445251 2.555958 2.651109 4.054187 5.043514 14 H 2.373593 3.120946 2.555958 3.459816 4.205638 15 C 2.675416 2.807079 3.511472 2.675417 3.511473 16 H 3.197759 2.940865 4.072912 3.197759 4.072913 6 7 8 9 10 6 H 0.000000 7 C 2.145470 0.000000 8 H 3.084650 1.090538 0.000000 9 C 2.373593 2.675416 3.197759 0.000000 10 H 3.120946 2.807079 2.940865 1.088593 0.000000 11 H 2.555958 3.511472 4.072912 1.089883 1.811277 12 C 3.459816 2.675417 3.197759 2.437269 2.742519 13 H 4.205638 3.511473 4.072913 3.412480 3.799367 14 H 4.061921 2.807080 2.940866 2.742520 2.599787 15 C 2.807080 2.909687 3.599725 1.407496 2.145470 16 H 2.940866 3.599725 4.452899 2.143421 3.084649 11 12 13 14 15 11 H 0.000000 12 C 3.412481 0.000000 13 H 4.290531 1.089884 0.000000 14 H 3.799368 1.088592 1.811278 0.000000 15 C 2.149701 1.407496 2.149701 2.145470 0.000000 16 H 2.458467 2.143422 2.458467 3.084650 1.090538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950358 1.218639 -0.254200 2 1 0 -0.814249 1.299897 -1.331189 3 1 0 -1.311633 2.145272 0.191531 4 6 0 -0.950370 -1.218630 -0.254201 5 1 0 -1.311655 -2.145259 0.191532 6 1 0 -0.814262 -1.299890 -1.331189 7 6 0 -1.431389 0.000007 0.260183 8 1 0 -1.823192 0.000009 1.277908 9 6 0 0.950358 -1.218639 0.254200 10 1 0 0.814249 -1.299897 1.331189 11 1 0 1.311633 -2.145272 -0.191531 12 6 0 0.950370 1.218630 0.254201 13 1 0 1.311655 2.145259 -0.191532 14 1 0 0.814262 1.299890 1.331189 15 6 0 1.431389 -0.000007 -0.260183 16 1 0 1.823192 -0.000009 -1.277908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147768 4.0709043 2.4592534 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276312840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDCHAIR_TS_B3LYP(G)(0K).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0102 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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.25D+02 8.86D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 3.38D+01 1.32D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.01D+00 1.96D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.28D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.52D-05 8.48D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.84D-08 3.39D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.03D-11 9.93D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.25D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 67.33 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.375396 0.359563 -0.047609 0.005478 -0.008052 2 H 0.375396 0.575624 -0.041723 -0.008052 -0.000122 0.004809 3 H 0.359563 -0.041723 0.577363 0.005478 -0.000204 -0.000122 4 C -0.047609 -0.008052 0.005478 5.092114 0.359563 0.375396 5 H 0.005478 -0.000122 -0.000204 0.359563 0.577363 -0.041723 6 H -0.008052 0.004809 -0.000122 0.375396 -0.041723 0.575623 7 C 0.552866 -0.033089 -0.028095 0.552865 -0.028095 -0.033089 8 H -0.053272 0.005619 -0.007270 -0.053272 -0.007270 0.005619 9 C -0.021657 -0.000150 0.000565 0.148781 -0.009392 -0.023416 10 H -0.000150 0.000066 -0.000044 -0.023416 -0.002091 0.002412 11 H 0.000565 -0.000044 -0.000002 -0.009392 -0.000788 -0.002091 12 C 0.148781 -0.023416 -0.009392 -0.021657 0.000565 -0.000150 13 H -0.009392 -0.002091 -0.000788 0.000565 -0.000002 -0.000044 14 H -0.023416 0.002412 -0.002091 -0.000150 -0.000044 0.000066 15 C -0.040062 -0.007663 0.002172 -0.040062 0.002172 -0.007663 16 H -0.001121 0.001524 -0.000048 -0.001121 -0.000048 0.001524 7 8 9 10 11 12 1 C 0.552866 -0.053272 -0.021657 -0.000150 0.000565 0.148781 2 H -0.033089 0.005619 -0.000150 0.000066 -0.000044 -0.023416 3 H -0.028095 -0.007270 0.000565 -0.000044 -0.000002 -0.009392 4 C 0.552865 -0.053272 0.148781 -0.023416 -0.009392 -0.021657 5 H -0.028095 -0.007270 -0.009392 -0.002091 -0.000788 0.000565 6 H -0.033089 0.005619 -0.023416 0.002412 -0.002091 -0.000150 7 C 4.831591 0.377856 -0.040062 -0.007663 0.002172 -0.040062 8 H 0.377856 0.616932 -0.001121 0.001524 -0.000048 -0.001121 9 C -0.040062 -0.001121 5.092114 0.375396 0.359563 -0.047609 10 H -0.007663 0.001524 0.375396 0.575624 -0.041723 -0.008052 11 H 0.002172 -0.000048 0.359563 -0.041723 0.577363 0.005478 12 C -0.040062 -0.001121 -0.047609 -0.008052 0.005478 5.092114 13 H 0.002172 -0.000048 0.005478 -0.000122 -0.000204 0.359563 14 H -0.007663 0.001524 -0.008052 0.004809 -0.000122 0.375396 15 C -0.055274 -0.000547 0.552866 -0.033089 -0.028095 0.552865 16 H -0.000547 0.000027 -0.053272 0.005619 -0.007270 -0.053272 13 14 15 16 1 C -0.009392 -0.023416 -0.040062 -0.001121 2 H -0.002091 0.002412 -0.007663 0.001524 3 H -0.000788 -0.002091 0.002172 -0.000048 4 C 0.000565 -0.000150 -0.040062 -0.001121 5 H -0.000002 -0.000044 0.002172 -0.000048 6 H -0.000044 0.000066 -0.007663 0.001524 7 C 0.002172 -0.007663 -0.055274 -0.000547 8 H -0.000048 0.001524 -0.000547 0.000027 9 C 0.005478 -0.008052 0.552866 -0.053272 10 H -0.000122 0.004809 -0.033089 0.005619 11 H -0.000204 -0.000122 -0.028095 -0.007270 12 C 0.359563 0.375396 0.552865 -0.053272 13 H 0.577363 -0.041723 -0.028095 -0.007270 14 H -0.041723 0.575623 -0.033089 0.005619 15 C -0.028095 -0.033089 4.831591 0.377856 16 H -0.007270 0.005619 0.377856 0.616932 Mulliken charges: 1 1 C -0.330030 2 H 0.150900 3 H 0.144637 4 C -0.330030 5 H 0.144637 6 H 0.150901 7 C -0.045884 8 H 0.114868 9 C -0.330030 10 H 0.150900 11 H 0.144637 12 C -0.330030 13 H 0.144637 14 H 0.150901 15 C -0.045884 16 H 0.114868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C -0.034492 7 C 0.068984 9 C -0.034492 12 C -0.034492 15 C 0.068984 APT charges: 1 1 C 0.126310 2 H -0.029318 3 H -0.001757 4 C 0.126310 5 H -0.001757 6 H -0.029318 7 C -0.199718 8 H 0.009248 9 C 0.126310 10 H -0.029318 11 H -0.001757 12 C 0.126310 13 H -0.001757 14 H -0.029318 15 C -0.199718 16 H 0.009248 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 4 C 0.095235 7 C -0.190470 9 C 0.095235 12 C 0.095235 15 C -0.190470 Electronic spatial extent (au): = 571.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= 0.0002 XXXZ= -10.2054 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276312840D+02 E-N=-1.003390411035D+03 KE= 2.321956819419D+02 Symmetry AG KE= 1.145627373729D+02 Symmetry AU KE= 1.176329445690D+02 Exact polarizability: 72.863 0.000 75.899 -6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 -14.514 0.000 78.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5414 -0.0012 -0.0012 -0.0008 21.9496 27.2878 Low frequencies --- 39.7425 194.5205 267.9549 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403937 1.9449270 0.4004769 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 AU AU AG Frequencies -- -565.5414 194.5205 267.9218 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 5 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 6 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 7 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 8 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 9 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 11 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 12 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 13 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 14 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 15 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 16 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 4 5 6 AU AG AG Frequencies -- 375.6197 387.7265 439.3762 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 4 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 5 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 6 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 7 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 8 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 11 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 12 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 13 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 14 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 15 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 16 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 7 8 9 AU AG AG Frequencies -- 486.9946 518.3571 780.3120 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2469 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 2 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 4 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 5 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 6 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 7 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 8 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 11 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 12 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 13 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 14 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 15 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 16 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 10 11 12 AU AG AU Frequencies -- 791.4937 828.5331 882.7136 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3947 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 2 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 3 1 0.33 0.03 0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 4 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 5 1 0.33 -0.03 0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 6 1 -0.11 -0.04 -0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 7 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 8 1 0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 9 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 1 -0.11 0.04 -0.02 0.27 -0.21 0.07 0.10 0.12 0.01 11 1 0.33 0.03 0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 12 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 13 1 0.33 -0.03 0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 14 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 15 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 16 1 0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 13 14 15 AU AG AU Frequencies -- 940.5680 988.7866 990.0041 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 2 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 3 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 4 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 5 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 6 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.25 -0.07 -0.05 7 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 8 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 10 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.25 0.07 -0.05 11 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 12 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 13 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.18 14 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 15 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 16 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 16 17 18 AG AU AG Frequencies -- 1002.1470 1036.7439 1053.3962 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 2 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 3 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 4 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 5 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 6 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 8 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 11 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 12 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 13 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 14 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 16 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 19 20 21 AU AG AG Frequencies -- 1056.0496 1127.1712 1127.5231 Red. masses -- 1.0490 1.2298 1.2090 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 2 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 3 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 4 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 5 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 6 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 7 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 8 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 9 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 10 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 11 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 12 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 13 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 14 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 15 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 16 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 22 23 24 AU AU AG Frequencies -- 1160.8307 1260.0133 1271.6595 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4975 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 3 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 5 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 6 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 7 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 8 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 11 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 12 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 13 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 14 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 15 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 16 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 25 26 27 AG AU AU Frequencies -- 1297.1164 1301.6501 1439.5447 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 -0.05 -0.04 0.07 -0.02 0.01 0.02 2 1 -0.09 -0.20 0.04 -0.09 -0.38 0.05 -0.03 0.17 0.02 3 1 0.05 -0.02 0.05 0.22 0.06 0.04 0.10 0.20 -0.24 4 6 0.03 -0.04 -0.05 -0.05 0.04 0.07 0.02 0.01 -0.02 5 1 -0.05 -0.02 -0.05 0.22 -0.06 0.04 -0.10 0.20 0.24 6 1 0.09 -0.20 -0.04 -0.09 0.38 0.05 0.03 0.17 -0.02 7 6 0.00 0.06 0.00 0.08 0.00 -0.15 0.00 -0.13 0.00 8 1 0.00 0.62 0.00 0.05 0.00 -0.17 0.00 0.46 0.00 9 6 0.03 0.04 -0.05 -0.05 -0.04 0.07 -0.02 0.01 0.02 10 1 0.09 0.20 -0.04 -0.09 -0.38 0.05 -0.03 0.17 0.02 11 1 -0.05 0.02 -0.05 0.22 0.06 0.04 0.10 0.20 -0.24 12 6 -0.03 0.04 0.05 -0.05 0.04 0.07 0.02 0.01 -0.02 13 1 0.05 0.02 0.05 0.22 -0.06 0.04 -0.10 0.20 0.24 14 1 -0.09 0.20 0.04 -0.09 0.38 0.05 0.03 0.17 -0.02 15 6 0.00 -0.06 0.00 0.08 0.00 -0.15 0.00 -0.13 0.00 16 1 0.00 -0.62 0.00 0.05 0.00 -0.17 0.00 0.46 0.00 28 29 30 AG AU AG Frequencies -- 1472.5577 1549.5197 1550.5115 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3070 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 2 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 3 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 4 6 0.01 0.00 0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 5 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 6 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 7 6 0.00 0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 8 1 0.00 -0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 9 6 0.01 0.00 0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 -0.10 0.27 0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 11 1 0.06 0.19 -0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 12 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 13 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 14 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 15 6 0.00 -0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 16 1 0.00 0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 31 32 33 AU AG AG Frequencies -- 1556.0675 1609.5370 3127.8593 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4863 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 0.11 -0.33 -0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 3 1 0.01 -0.07 0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 4 6 0.01 0.08 0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 5 1 -0.01 -0.07 -0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 6 1 -0.11 -0.33 0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 7 6 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 8 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 9 6 -0.01 0.08 -0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 0.11 -0.33 -0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 11 1 0.01 -0.07 0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 12 6 0.01 0.08 0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 13 1 -0.01 -0.07 -0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 14 1 -0.11 -0.33 0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 15 6 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 16 1 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 34 35 36 AU AU AG Frequencies -- 3128.9001 3132.0620 3132.6035 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3015 52.7673 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 2 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 3 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 4 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 5 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 6 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 7 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 8 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 9 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 10 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 11 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 12 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 13 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 14 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 15 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 16 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 37 38 39 AU AG AU Frequencies -- 3143.6723 3144.9494 3196.3842 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8138 0.0000 11.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 2 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 3 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 4 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 5 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 6 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 7 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 8 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 10 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 11 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 12 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 13 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 14 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 15 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 16 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 40 41 42 AG AG AU Frequencies -- 3199.7015 3200.5136 3202.7413 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0434 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 2 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 3 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 4 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 5 1 -0.11 -0.30 0.14 -0.11 -0.30 0.14 -0.11 -0.28 0.13 6 1 -0.05 0.03 0.34 -0.05 0.03 0.36 -0.05 0.03 0.35 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 8 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 10 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 11 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 12 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 13 1 0.11 0.30 -0.14 0.11 0.30 -0.14 -0.11 -0.28 0.13 14 1 0.05 -0.03 -0.34 0.05 -0.03 -0.36 -0.05 0.03 0.35 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 ------------------- - Thermochemistry - ------------------- Temperature 0.001 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 399.74096 443.32686 733.85737 X 0.99990 0.00000 -0.01409 Y 0.00000 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07090 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14002 (Kcal/Mol) Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.17 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.04 4524.88 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.142054 Thermal correction to Enthalpy= 0.142054 Thermal correction to Gibbs Free Energy= 0.142054 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.414929 Sum of electronic and thermal Enthalpies= -234.414929 Sum of electronic and thermal Free Energies= -234.414929 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.140 5.962 -34.702 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -11.207 Vibrational 89.140 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.321038 -21.462484 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.792960D-03 -3.100749 -7.139738 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001765 0.000024969 -0.000014486 2 1 -0.000004315 -0.000000383 0.000007650 3 1 0.000002232 -0.000005860 0.000001199 4 6 0.000001355 -0.000024912 -0.000013181 5 1 0.000002461 0.000006175 0.000000871 6 1 -0.000004293 0.000000368 0.000007047 7 6 -0.000015913 -0.000000245 0.000033946 8 1 0.000005066 -0.000000070 -0.000007267 9 6 -0.000001765 -0.000024969 0.000014486 10 1 0.000004315 0.000000383 -0.000007650 11 1 -0.000002232 0.000005860 -0.000001199 12 6 -0.000001355 0.000024912 0.000013181 13 1 -0.000002461 -0.000006175 -0.000000871 14 1 0.000004293 -0.000000368 -0.000007047 15 6 0.000015913 0.000000245 -0.000033946 16 1 -0.000005066 0.000000070 0.000007267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033946 RMS 0.000011811 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022300 RMS 0.000005405 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R4 R8 R7 R15 R3 1 -0.56421 0.56421 -0.11339 0.11339 0.11339 R12 D3 D35 D16 D39 1 -0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R7 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R8 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R9 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R10 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R16 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A9 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A14 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A16 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A22 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A23 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A24 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A25 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A26 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A27 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A28 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A29 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A30 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 D1 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D2 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D3 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D4 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39475 D5 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D6 1.56684 0.00000 0.00000 0.00004 0.00004 1.56688 D7 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D8 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D9 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D10 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D11 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D12 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D13 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D14 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D15 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D16 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D18 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D19 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D20 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D21 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D22 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D23 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D24 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D25 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D26 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D27 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D28 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D29 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D30 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D31 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D32 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D33 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D34 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D35 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D36 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39475 D37 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D38 1.56684 0.00000 0.00000 0.00004 0.00004 1.56688 D39 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D40 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D41 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.666746D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,12) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4075 -DE/DX = 0.0 ! ! R8 R(4,9) 1.9675 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,15) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R15 R(12,15) 1.4075 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,12) 97.7501 -DE/DX = 0.0 ! ! A4 A(3,1,7) 118.2538 -DE/DX = 0.0 ! ! A5 A(3,1,12) 102.3892 -DE/DX = 0.0 ! ! A6 A(7,1,12) 103.6341 -DE/DX = 0.0 ! ! A7 A(5,4,6) 112.4945 -DE/DX = 0.0 ! ! A8 A(5,4,7) 118.2536 -DE/DX = 0.0 ! ! A9 A(5,4,9) 102.3893 -DE/DX = 0.0 ! ! A10 A(6,4,7) 117.9646 -DE/DX = 0.0 ! ! A11 A(6,4,9) 97.7501 -DE/DX = 0.0 ! ! A12 A(7,4,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(1,7,4) 119.9523 -DE/DX = 0.0 ! ! A14 A(1,7,8) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,7,8) 117.6355 -DE/DX = 0.0 ! ! A16 A(4,9,10) 97.7501 -DE/DX = 0.0 ! ! A17 A(4,9,11) 102.3892 -DE/DX = 0.0 ! ! A18 A(4,9,15) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A20 A(10,9,15) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,15) 118.2538 -DE/DX = 0.0 ! ! A22 A(1,12,13) 102.3893 -DE/DX = 0.0 ! ! A23 A(1,12,14) 97.7501 -DE/DX = 0.0 ! ! A24 A(1,12,15) 103.6341 -DE/DX = 0.0 ! ! A25 A(13,12,14) 112.4945 -DE/DX = 0.0 ! ! A26 A(13,12,15) 118.2536 -DE/DX = 0.0 ! ! A27 A(14,12,15) 117.9646 -DE/DX = 0.0 ! ! A28 A(9,15,12) 119.9523 -DE/DX = 0.0 ! ! A29 A(9,15,16) 117.6354 -DE/DX = 0.0 ! ! A30 A(12,15,16) 117.6355 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 41.4283 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -163.6149 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -177.578 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -22.6213 -DE/DX = 0.0 ! ! D5 D(12,1,7,4) -65.1834 -DE/DX = 0.0 ! ! D6 D(12,1,7,8) 89.7734 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) 56.1943 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 171.3592 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -67.3098 -DE/DX = 0.0 ! ! D10 D(3,1,12,13) -58.9704 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) 56.1944 -DE/DX = 0.0 ! ! D12 D(3,1,12,15) 177.5254 -DE/DX = 0.0 ! ! D13 D(7,1,12,13) 177.5253 -DE/DX = 0.0 ! ! D14 D(7,1,12,14) -67.3099 -DE/DX = 0.0 ! ! D15 D(7,1,12,15) 54.0211 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) 177.578 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) 22.6212 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) -41.4284 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 163.6148 -DE/DX = 0.0 ! ! D20 D(9,4,7,1) 65.1834 -DE/DX = 0.0 ! ! D21 D(9,4,7,8) -89.7734 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -56.1943 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) 58.9704 -DE/DX = 0.0 ! ! D24 D(5,4,9,15) -177.5253 -DE/DX = 0.0 ! ! D25 D(6,4,9,10) -171.3592 -DE/DX = 0.0 ! ! D26 D(6,4,9,11) -56.1944 -DE/DX = 0.0 ! ! D27 D(6,4,9,15) 67.3099 -DE/DX = 0.0 ! ! D28 D(7,4,9,10) 67.3098 -DE/DX = 0.0 ! ! D29 D(7,4,9,11) -177.5254 -DE/DX = 0.0 ! ! D30 D(7,4,9,15) -54.0211 -DE/DX = 0.0 ! ! D31 D(4,9,15,12) 65.1834 -DE/DX = 0.0 ! ! D32 D(4,9,15,16) -89.7734 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) -41.4283 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 163.6149 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) 177.578 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 22.6213 -DE/DX = 0.0 ! ! D37 D(1,12,15,9) -65.1834 -DE/DX = 0.0 ! ! D38 D(1,12,15,16) 89.7734 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.578 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -22.6212 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 41.4284 -DE/DX = 0.0 ! ! 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 20:20:08 2014.