Entering Link 1 = C:\G09W\l1.exe PID= 3476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\CHAIR\CHAIR_OPT_FREQ_DF T_SL2010.chk --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.9798 -1.20471 -0.25595 C 1.41259 0.00303 0.27719 H 1.30548 -2.12271 0.20121 H 0.8262 -1.2787 -1.31655 C 0.97441 1.20799 -0.25752 H 1.80548 0.00463 1.27874 H 1.2963 2.12836 0.19754 H 0.81876 1.27942 -1.318 C -0.975 -1.20833 0.2559 C -1.41269 -0.00231 -0.27711 H -1.29751 -2.12763 -0.20089 H -0.82057 -1.28166 1.31643 C -0.9792 1.2044 0.25749 H -1.80535 -0.00229 -1.27876 H -1.30448 2.12347 -0.19779 H -0.82384 1.27664 1.31796 The following ModRedundant input section has been read: B 1 9 D B 5 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.0742 estimate D2E/DX2 ! ! R4 R(1,9) 2.0207 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,11) 2.4578 estimate D2E/DX2 ! ! R6 R(1,12) 2.3916 estimate D2E/DX2 ! ! R7 R(2,5) 1.3892 estimate D2E/DX2 ! ! R8 R(2,6) 1.0759 estimate D2E/DX2 ! ! R9 R(3,9) 2.4576 estimate D2E/DX2 ! ! R10 R(4,9) 2.392 estimate D2E/DX2 ! ! R11 R(5,7) 1.076 estimate D2E/DX2 ! ! R12 R(5,8) 1.0742 estimate D2E/DX2 ! ! R13 R(5,13) 2.0204 calc D2E/DXDY, step= 0.0026 ! ! R14 R(5,15) 2.4566 estimate D2E/DX2 ! ! R15 R(5,16) 2.3918 estimate D2E/DX2 ! ! R16 R(7,13) 2.4567 estimate D2E/DX2 ! ! R17 R(8,13) 2.3917 estimate D2E/DX2 ! ! R18 R(9,10) 1.3893 estimate D2E/DX2 ! ! R19 R(9,11) 1.076 estimate D2E/DX2 ! ! R20 R(9,12) 1.0742 estimate D2E/DX2 ! ! R21 R(10,13) 1.3892 estimate D2E/DX2 ! ! R22 R(10,14) 1.0759 estimate D2E/DX2 ! ! R23 R(13,15) 1.076 estimate D2E/DX2 ! ! R24 R(13,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.9689 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.9016 estimate D2E/DX2 ! ! A3 A(2,1,9) 101.871 estimate D2E/DX2 ! ! A4 A(2,1,11) 127.3343 estimate D2E/DX2 ! ! A5 A(2,1,12) 90.5833 estimate D2E/DX2 ! ! A6 A(3,1,4) 113.8275 estimate D2E/DX2 ! ! A7 A(3,1,11) 87.1664 estimate D2E/DX2 ! ! A8 A(3,1,12) 85.4729 estimate D2E/DX2 ! ! A9 A(4,1,11) 82.1697 estimate D2E/DX2 ! ! A10 A(4,1,12) 122.634 estimate D2E/DX2 ! ! A11 A(11,1,12) 43.5881 estimate D2E/DX2 ! ! A12 A(1,2,5) 120.5348 estimate D2E/DX2 ! ! A13 A(1,2,6) 118.1837 estimate D2E/DX2 ! ! A14 A(5,2,6) 118.1784 estimate D2E/DX2 ! ! A15 A(2,5,7) 118.9988 estimate D2E/DX2 ! ! A16 A(2,5,8) 118.9057 estimate D2E/DX2 ! ! A17 A(2,5,13) 101.8494 estimate D2E/DX2 ! ! A18 A(2,5,15) 127.3351 estimate D2E/DX2 ! ! A19 A(2,5,16) 90.4871 estimate D2E/DX2 ! ! A20 A(7,5,8) 113.8266 estimate D2E/DX2 ! ! A21 A(7,5,15) 87.0462 estimate D2E/DX2 ! ! A22 A(7,5,16) 85.5143 estimate D2E/DX2 ! ! A23 A(8,5,15) 82.23 estimate D2E/DX2 ! ! A24 A(8,5,16) 122.6449 estimate D2E/DX2 ! ! A25 A(15,5,16) 43.6005 estimate D2E/DX2 ! ! A26 A(1,9,10) 101.8898 estimate D2E/DX2 ! ! A27 A(3,9,4) 43.5885 estimate D2E/DX2 ! ! A28 A(3,9,10) 127.3574 estimate D2E/DX2 ! ! A29 A(3,9,11) 87.1803 estimate D2E/DX2 ! ! A30 A(3,9,12) 82.1361 estimate D2E/DX2 ! ! A31 A(4,9,10) 90.6052 estimate D2E/DX2 ! ! A32 A(4,9,11) 85.4971 estimate D2E/DX2 ! ! A33 A(4,9,12) 122.5977 estimate D2E/DX2 ! ! A34 A(10,9,11) 118.9698 estimate D2E/DX2 ! ! A35 A(10,9,12) 118.9019 estimate D2E/DX2 ! ! A36 A(11,9,12) 113.8215 estimate D2E/DX2 ! ! A37 A(9,10,13) 120.5373 estimate D2E/DX2 ! ! A38 A(9,10,14) 118.1763 estimate D2E/DX2 ! ! A39 A(13,10,14) 118.1742 estimate D2E/DX2 ! ! A40 A(5,13,10) 101.84 estimate D2E/DX2 ! ! A41 A(7,13,8) 43.6001 estimate D2E/DX2 ! ! A42 A(7,13,10) 127.3253 estimate D2E/DX2 ! ! A43 A(7,13,15) 87.0447 estimate D2E/DX2 ! ! A44 A(7,13,16) 82.2325 estimate D2E/DX2 ! ! A45 A(8,13,10) 90.477 estimate D2E/DX2 ! ! A46 A(8,13,15) 85.5116 estimate D2E/DX2 ! ! A47 A(8,13,16) 122.6472 estimate D2E/DX2 ! ! A48 A(10,13,15) 118.9982 estimate D2E/DX2 ! ! A49 A(10,13,16) 118.9107 estimate D2E/DX2 ! ! A50 A(15,13,16) 113.8279 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -177.7003 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -17.9719 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 35.8838 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -164.3878 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -68.3784 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 91.35 estimate D2E/DX2 ! ! D7 D(11,1,2,5) -67.1403 estimate D2E/DX2 ! ! D8 D(11,1,2,6) 92.5881 estimate D2E/DX2 ! ! D9 D(12,1,2,5) -92.5525 estimate D2E/DX2 ! ! D10 D(12,1,2,6) 67.1758 estimate D2E/DX2 ! ! D11 D(2,1,9,10) 54.8262 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 177.7491 estimate D2E/DX2 ! ! D13 D(1,2,5,8) -35.7744 estimate D2E/DX2 ! ! D14 D(1,2,5,13) 68.4766 estimate D2E/DX2 ! ! D15 D(1,2,5,15) 67.3421 estimate D2E/DX2 ! ! D16 D(1,2,5,16) 92.6086 estimate D2E/DX2 ! ! D17 D(6,2,5,7) 18.0197 estimate D2E/DX2 ! ! D18 D(6,2,5,8) 164.4962 estimate D2E/DX2 ! ! D19 D(6,2,5,13) -91.2528 estimate D2E/DX2 ! ! D20 D(6,2,5,15) -92.3873 estimate D2E/DX2 ! ! D21 D(6,2,5,16) -67.1208 estimate D2E/DX2 ! ! D22 D(2,5,13,10) -55.0279 estimate D2E/DX2 ! ! D23 D(1,9,10,13) -68.373 estimate D2E/DX2 ! ! D24 D(1,9,10,14) 91.3255 estimate D2E/DX2 ! ! D25 D(3,9,10,13) -67.1267 estimate D2E/DX2 ! ! D26 D(3,9,10,14) 92.5719 estimate D2E/DX2 ! ! D27 D(4,9,10,13) -92.5417 estimate D2E/DX2 ! ! D28 D(4,9,10,14) 67.1569 estimate D2E/DX2 ! ! D29 D(11,9,10,13) -177.7292 estimate D2E/DX2 ! ! D30 D(11,9,10,14) -18.0306 estimate D2E/DX2 ! ! D31 D(12,9,10,13) 35.8657 estimate D2E/DX2 ! ! D32 D(12,9,10,14) -164.4357 estimate D2E/DX2 ! ! D33 D(9,10,13,5) 68.4563 estimate D2E/DX2 ! ! D34 D(9,10,13,7) 67.3245 estimate D2E/DX2 ! ! D35 D(9,10,13,8) 92.5881 estimate D2E/DX2 ! ! D36 D(9,10,13,15) 177.72 estimate D2E/DX2 ! ! D37 D(9,10,13,16) -35.7928 estimate D2E/DX2 ! ! D38 D(14,10,13,5) -91.2427 estimate D2E/DX2 ! ! D39 D(14,10,13,7) -92.3745 estimate D2E/DX2 ! ! D40 D(14,10,13,8) -67.1109 estimate D2E/DX2 ! ! D41 D(14,10,13,15) 18.021 estimate D2E/DX2 ! ! D42 D(14,10,13,16) 164.5082 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 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 0.979800 -1.204706 -0.255945 2 6 0 1.412587 0.003026 0.277194 3 1 0 1.305479 -2.122714 0.201207 4 1 0 0.826198 -1.278702 -1.316546 5 6 0 0.974414 1.207988 -0.257518 6 1 0 1.805484 0.004630 1.278744 7 1 0 1.296304 2.128363 0.197535 8 1 0 0.818758 1.279422 -1.318003 9 6 0 -0.974996 -1.208331 0.255904 10 6 0 -1.412687 -0.002305 -0.277108 11 1 0 -1.297512 -2.127625 -0.200894 12 1 0 -0.820574 -1.281661 1.316428 13 6 0 -0.979196 1.204404 0.257493 14 1 0 -1.805347 -0.002285 -1.278758 15 1 0 -1.304484 2.123472 -0.197793 16 1 0 -0.823842 1.276644 1.317963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389301 0.000000 3 H 1.076008 2.129793 0.000000 4 H 1.074218 2.127601 1.801566 0.000000 5 C 2.412701 1.389189 3.378403 2.706868 0.000000 6 H 2.121207 1.075859 2.436531 3.056382 2.121049 7 H 3.378634 2.130006 4.251088 3.757863 1.076000 8 H 2.706436 2.127551 3.757582 2.558135 1.074225 9 C 2.020700 2.677385 2.457571 2.392039 3.146808 10 C 2.677725 2.879141 3.480423 2.778889 2.676461 11 H 2.457836 3.480356 2.633870 2.544699 4.036232 12 H 2.391574 2.778027 2.543853 3.105546 3.449296 13 C 3.147236 2.676625 4.036412 3.450052 2.020357 14 H 3.201407 3.574369 4.045214 2.925012 3.199182 15 H 4.037091 3.479135 5.000120 4.167278 2.456635 16 H 3.447812 2.776134 4.163747 4.024060 2.391773 6 7 8 9 10 6 H 0.000000 7 H 2.436908 0.000000 8 H 3.056439 1.801557 0.000000 9 C 3.201335 4.036798 3.447267 0.000000 10 C 3.574542 3.479032 2.775902 1.389307 0.000000 11 H 4.045297 5.000006 4.163472 1.076003 2.129803 12 H 2.924405 4.166696 4.023280 1.074213 2.127606 13 C 3.199508 2.456663 2.391747 2.412739 1.389194 14 H 4.424812 4.042195 2.920657 2.121136 1.075865 15 H 4.042469 2.630667 2.544690 3.378656 2.130006 16 H 2.921115 2.544760 3.105875 2.706643 2.127604 11 12 13 14 15 11 H 0.000000 12 H 1.801497 0.000000 13 C 3.378441 2.706848 0.000000 14 H 2.436546 3.056398 2.121012 0.000000 15 H 4.251104 3.757920 1.076004 2.436841 0.000000 16 H 3.757704 2.558308 1.074221 3.056464 1.801569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979800 1.204706 0.255945 2 6 0 1.412587 -0.003026 -0.277194 3 1 0 1.305480 2.122714 -0.201207 4 1 0 0.826198 1.278702 1.316546 5 6 0 0.974414 -1.207988 0.257518 6 1 0 1.805484 -0.004630 -1.278744 7 1 0 1.296304 -2.128363 -0.197535 8 1 0 0.818758 -1.279422 1.318003 9 6 0 -0.974996 1.208331 -0.255904 10 6 0 -1.412687 0.002305 0.277108 11 1 0 -1.297511 2.127625 0.200894 12 1 0 -0.820574 1.281661 -1.316428 13 6 0 -0.979196 -1.204404 -0.257493 14 1 0 -1.805347 0.002285 1.278758 15 1 0 -1.304484 -2.123472 0.197793 16 1 0 -0.823842 -1.276644 -1.317963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900524 4.0334419 2.4710361 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7492085639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554467026 A.U. after 13 cycles Convg = 0.3906D-08 -V/T = 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18066 -10.18064 -10.18062 -10.18060 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80944 -0.75411 -0.69869 -0.63361 Alpha occ. eigenvalues -- -0.55683 -0.54553 -0.47457 -0.45425 -0.43568 Alpha occ. eigenvalues -- -0.40545 -0.37427 -0.36272 -0.35925 -0.35147 Alpha occ. eigenvalues -- -0.33789 -0.25140 -0.19865 Alpha virt. eigenvalues -- 0.00315 0.05035 0.11100 0.11483 0.13343 Alpha virt. eigenvalues -- 0.14424 0.15297 0.15855 0.19333 0.19526 Alpha virt. eigenvalues -- 0.20368 0.20549 0.22953 0.31505 0.32014 Alpha virt. eigenvalues -- 0.36223 0.36520 0.50418 0.50737 0.51344 Alpha virt. eigenvalues -- 0.52529 0.57456 0.57518 0.60765 0.63225 Alpha virt. eigenvalues -- 0.63407 0.65703 0.67294 0.73327 0.75341 Alpha virt. eigenvalues -- 0.80026 0.81749 0.82582 0.85337 0.87119 Alpha virt. eigenvalues -- 0.87611 0.88489 0.91305 0.95031 0.95381 Alpha virt. eigenvalues -- 0.95998 0.97167 0.99103 1.07673 1.17210 Alpha virt. eigenvalues -- 1.18986 1.22702 1.23568 1.38008 1.39786 Alpha virt. eigenvalues -- 1.41908 1.54313 1.56235 1.56290 1.73329 Alpha virt. eigenvalues -- 1.74411 1.74795 1.79727 1.81742 1.90192 Alpha virt. eigenvalues -- 1.99375 2.02580 2.04820 2.07403 2.08776 Alpha virt. eigenvalues -- 2.10236 2.24491 2.27040 2.27315 2.27746 Alpha virt. eigenvalues -- 2.30180 2.30977 2.33082 2.50917 2.54259 Alpha virt. eigenvalues -- 2.60286 2.60536 2.77889 2.81341 2.86827 Alpha virt. eigenvalues -- 2.89769 4.17391 4.27043 4.28224 4.41830 Alpha virt. eigenvalues -- 4.42269 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088175 0.566656 0.362202 0.377062 -0.046266 -0.054909 2 C 0.566656 4.786246 -0.028295 -0.033422 0.566723 0.379942 3 H 0.362202 -0.028295 0.574697 -0.042441 0.005827 -0.007576 4 H 0.377062 -0.033422 -0.042441 0.571699 -0.009255 0.005995 5 C -0.046266 0.566723 0.005827 -0.009255 5.088321 -0.054916 6 H -0.054909 0.379942 -0.007576 0.005995 -0.054916 0.617848 7 H 0.005825 -0.028266 -0.000231 -0.000097 0.362180 -0.007567 8 H -0.009249 -0.033443 -0.000096 0.005302 0.377056 0.005998 9 C 0.137406 -0.038299 -0.008688 -0.020615 -0.023392 -0.001102 10 C -0.038273 -0.052416 0.001940 -0.006978 -0.038337 -0.000373 11 H -0.008681 0.001940 -0.000759 -0.002037 0.000595 -0.000045 12 H -0.020639 -0.006981 -0.002040 0.002258 -0.000202 0.001540 13 C -0.023382 -0.038318 0.000595 -0.000202 0.137311 -0.001127 14 H -0.001103 -0.000374 -0.000045 0.001539 -0.001127 0.000027 15 H 0.000595 0.001942 -0.000002 -0.000044 -0.008705 -0.000045 16 H -0.000201 -0.006995 -0.000045 0.000079 -0.020649 0.001554 7 8 9 10 11 12 1 C 0.005825 -0.009249 0.137406 -0.038273 -0.008681 -0.020639 2 C -0.028266 -0.033443 -0.038299 -0.052416 0.001940 -0.006981 3 H -0.000231 -0.000096 -0.008688 0.001940 -0.000759 -0.002040 4 H -0.000097 0.005302 -0.020615 -0.006978 -0.002037 0.002258 5 C 0.362180 0.377056 -0.023392 -0.038337 0.000595 -0.000202 6 H -0.007567 0.005998 -0.001102 -0.000373 -0.000045 0.001540 7 H 0.574652 -0.042440 0.000596 0.001941 -0.000002 -0.000044 8 H -0.042440 0.571760 -0.000203 -0.006996 -0.000045 0.000080 9 C 0.000596 -0.000203 5.088181 0.566684 0.362201 0.377057 10 C 0.001941 -0.006996 0.566684 4.786218 -0.028286 -0.033429 11 H -0.000002 -0.000045 0.362201 -0.028286 0.574691 -0.042448 12 H -0.000044 0.000080 0.377057 -0.033429 -0.042448 0.571754 13 C -0.008712 -0.020655 -0.046268 0.566705 0.005827 -0.009250 14 H -0.000045 0.001556 -0.054915 0.379940 -0.007576 0.005997 15 H -0.000775 -0.002030 0.005826 -0.028268 -0.000231 -0.000097 16 H -0.002030 0.002263 -0.009253 -0.033431 -0.000096 0.005302 13 14 15 16 1 C -0.023382 -0.001103 0.000595 -0.000201 2 C -0.038318 -0.000374 0.001942 -0.006995 3 H 0.000595 -0.000045 -0.000002 -0.000045 4 H -0.000202 0.001539 -0.000044 0.000079 5 C 0.137311 -0.001127 -0.008705 -0.020649 6 H -0.001127 0.000027 -0.000045 0.001554 7 H -0.008712 -0.000045 -0.000775 -0.002030 8 H -0.020655 0.001556 -0.002030 0.002263 9 C -0.046268 -0.054915 0.005826 -0.009253 10 C 0.566705 0.379940 -0.028268 -0.033431 11 H 0.005827 -0.007576 -0.000231 -0.000096 12 H -0.009250 0.005997 -0.000097 0.005302 13 C 5.088324 -0.054918 0.362180 0.377054 14 H -0.054918 0.617875 -0.007570 0.005998 15 H 0.362180 -0.007570 0.574648 -0.042441 16 H 0.377054 0.005998 -0.042441 0.571740 Mulliken atomic charges: 1 1 C -0.335218 2 C -0.036639 3 H 0.144958 4 H 0.151157 5 C -0.335162 6 H 0.114755 7 H 0.145014 8 H 0.151141 9 C -0.335214 10 C -0.036640 11 H 0.144954 12 H 0.151145 13 C -0.335162 14 H 0.114742 15 H 0.145018 16 H 0.151151 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039103 2 C 0.078116 5 C -0.039007 9 C -0.039115 10 C 0.078101 13 C -0.038992 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.6696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0021 Z= 0.0000 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1980 YY= -35.4648 ZZ= -36.1384 XY= 0.0132 XZ= -1.7115 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2643 YY= 2.4689 ZZ= 1.7953 XY= 0.0132 XZ= -1.7115 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= -0.0165 ZZZ= 0.0009 XYY= -0.0004 XXY= 0.0012 XXZ= 0.0002 XZZ= 0.0017 YZZ= 0.0042 YYZ= -0.0005 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7533 YYYY= -312.5529 ZZZZ= -90.7145 XXXY= 0.0823 XXXZ= -10.3939 YYYX= 0.0219 YYYZ= 0.0183 ZZZX= -1.5194 ZZZY= 0.0048 XXYY= -110.9662 XXZZ= -72.9821 YYZZ= -69.1355 XXYZ= 0.0074 YYXZ= -3.5357 ZZXY= 0.0049 N-N= 2.317492085639D+02 E-N=-1.005893775901D+03 KE= 2.325127573393D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005848968 -0.002129599 0.004177705 2 6 0.009043053 -0.000040763 -0.004139731 3 1 0.003743186 -0.008022133 0.002718200 4 1 -0.000692865 -0.001038968 -0.009252938 5 6 -0.005853991 0.002188234 0.004181322 6 1 0.002558269 0.000011178 0.009837208 7 1 0.003746563 0.008027046 0.002713927 8 1 -0.000675180 0.001023206 -0.009250579 9 6 0.005828647 -0.002103411 -0.004152498 10 6 -0.009008845 -0.000090511 0.004115927 11 1 -0.003697631 -0.008038871 -0.002733067 12 1 0.000673286 -0.001031475 0.009259763 13 6 0.005874697 0.002208022 -0.004190123 14 1 -0.002577451 0.000001875 -0.009827943 15 1 -0.003779985 0.008010691 -0.002710515 16 1 0.000667213 0.001025481 0.009253343 ------------------------------------------------------------------- Cartesian Forces: Max 0.009837208 RMS 0.005245420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012687989 RMS 0.003465442 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016474 RMS(Int)= 0.00038054 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979366 -1.204722 -0.255890 2 6 0 1.412296 0.003041 0.277173 3 1 0 1.305447 -2.122802 0.201360 4 1 0 0.826079 -1.278748 -1.316651 5 6 0 0.974340 1.208027 -0.257553 6 1 0 1.805212 0.004592 1.278716 7 1 0 1.296342 2.128415 0.197475 8 1 0 0.818700 1.279501 -1.318052 9 6 0 -0.974562 -1.208345 0.255849 10 6 0 -1.412396 -0.002289 -0.277087 11 1 0 -1.297480 -2.127713 -0.201047 12 1 0 -0.820455 -1.281706 1.316533 13 6 0 -0.979123 1.204443 0.257528 14 1 0 -1.805075 -0.002322 -1.278730 15 1 0 -1.304523 2.123523 -0.197733 16 1 0 -0.823785 1.276724 1.318012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389344 0.000000 3 H 1.076233 2.129877 0.000000 4 H 1.074332 2.127653 1.801827 0.000000 5 C 2.412755 1.389146 3.378558 2.706975 0.000000 6 H 2.121197 1.075859 2.436445 3.056401 2.121020 7 H 3.378730 2.130025 4.251228 3.757989 1.076034 8 H 2.706541 2.127545 3.757819 2.558260 1.074239 9 C 2.019832 2.676752 2.457161 2.391656 3.146531 10 C 2.677092 2.878562 3.480253 2.778635 2.676146 11 H 2.457427 3.480186 2.633854 2.544566 4.036275 12 H 2.391191 2.777773 2.543720 3.105598 3.449320 13 C 3.146959 2.676310 4.036456 3.450077 2.020232 14 H 3.200793 3.573841 4.045052 2.924666 3.198889 15 H 4.036923 3.478949 5.000250 4.167360 2.456609 16 H 3.447621 2.775908 4.163810 4.024168 2.391731 6 7 8 9 10 6 H 0.000000 7 H 2.436935 0.000000 8 H 3.056436 1.801560 0.000000 9 C 3.200721 4.036630 3.447076 0.000000 10 C 3.574013 3.478846 2.775677 1.389350 0.000000 11 H 4.045135 5.000135 4.163535 1.076228 2.129886 12 H 2.924059 4.166779 4.023388 1.074328 2.127658 13 C 3.199216 2.456638 2.391705 2.412793 1.389151 14 H 4.424335 4.042030 2.920413 2.121126 1.075865 15 H 4.042304 2.630724 2.544712 3.378751 2.130026 16 H 2.920871 2.544782 3.105896 2.706749 2.127599 11 12 13 14 15 11 H 0.000000 12 H 1.801757 0.000000 13 C 3.378595 2.706955 0.000000 14 H 2.436460 3.056417 2.120983 0.000000 15 H 4.251243 3.758046 1.076038 2.436868 0.000000 16 H 3.757940 2.558433 1.074234 3.056461 1.801572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979386 1.204714 0.255890 2 6 0 1.412296 -0.003056 -0.277173 3 1 0 1.305482 2.122789 -0.201360 4 1 0 0.826100 1.278743 1.316651 5 6 0 0.974321 -1.208034 0.257553 6 1 0 1.805212 -0.004613 -1.278716 7 1 0 1.296307 -2.128427 -0.197475 8 1 0 0.818679 -1.279506 1.318052 9 6 0 -0.974542 1.208370 -0.255849 10 6 0 -1.412396 0.002320 0.277087 11 1 0 -1.297445 2.127743 0.201047 12 1 0 -0.820434 1.281728 -1.316533 13 6 0 -0.979142 -1.204418 -0.257528 14 1 0 -1.805074 0.002360 1.278730 15 1 0 -1.304557 -2.123493 0.197733 16 1 0 -0.823805 -1.276702 -1.318011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898354 4.0349185 2.4715329 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7607581129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554477191 A.U. after 8 cycles Convg = 0.4568D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005857508 -0.002280335 0.004166751 2 6 0.009117865 0.000003458 -0.004125601 3 1 0.003690901 -0.007891568 0.002642140 4 1 -0.000672625 -0.001044970 -0.009176044 5 6 -0.005794894 0.002192121 0.004178119 6 1 0.002556528 0.000015868 0.009838252 7 1 0.003738758 0.008003132 0.002710896 8 1 -0.000681000 0.001020561 -0.009240393 9 6 0.005837531 -0.002254012 -0.004141646 10 6 -0.009083762 -0.000046602 0.004101793 11 1 -0.003645773 -0.007908059 -0.002657028 12 1 0.000653065 -0.001037565 0.009182994 13 6 0.005815700 0.002211736 -0.004186914 14 1 -0.002575713 0.000006561 -0.009828999 15 1 -0.003772101 0.007986820 -0.002707481 16 1 0.000673029 0.001022856 0.009243161 ------------------------------------------------------------------- Cartesian Forces: Max 0.009838252 RMS 0.005230587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012676310 RMS 0.003457993 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016467 RMS(Int)= 0.00038055 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979727 -1.204745 -0.255980 2 6 0 1.412296 0.003010 0.277174 3 1 0 1.305518 -2.122765 0.201147 4 1 0 0.826141 -1.278781 -1.316595 5 6 0 0.973980 1.208002 -0.257462 6 1 0 1.805212 0.004667 1.278716 7 1 0 1.296272 2.128451 0.197688 8 1 0 0.818639 1.279467 -1.318108 9 6 0 -0.974923 -1.208370 0.255939 10 6 0 -1.412396 -0.002320 -0.277088 11 1 0 -1.297550 -2.127677 -0.200834 12 1 0 -0.820516 -1.281740 1.316477 13 6 0 -0.978762 1.204420 0.257437 14 1 0 -1.805075 -0.002247 -1.278730 15 1 0 -1.304452 2.123560 -0.197946 16 1 0 -0.823723 1.276689 1.318068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389259 0.000000 3 H 1.076042 2.129812 0.000000 4 H 1.074231 2.127596 1.801569 0.000000 5 C 2.412755 1.389232 3.378499 2.706974 0.000000 6 H 2.121178 1.075859 2.436559 3.056380 2.121039 7 H 3.378789 2.130089 4.251228 3.758099 1.076225 8 H 2.706542 2.127603 3.757708 2.558259 1.074340 9 C 2.020576 2.677070 2.457545 2.391997 3.146531 10 C 2.677410 2.878562 3.480237 2.778664 2.675828 11 H 2.457811 3.480170 2.633928 2.544721 4.036064 12 H 2.391531 2.777802 2.543876 3.105568 3.449104 13 C 3.146959 2.675992 4.036244 3.449861 2.019489 14 H 3.201116 3.573841 4.045049 2.924768 3.198568 15 H 4.037135 3.478965 5.000250 4.167341 2.456225 16 H 3.447836 2.775878 4.163828 4.024167 2.391390 6 7 8 9 10 6 H 0.000000 7 H 2.436822 0.000000 8 H 3.056458 1.801817 0.000000 9 C 3.201043 4.036842 3.447291 0.000000 10 C 3.574014 3.478862 2.775647 1.389264 0.000000 11 H 4.045132 5.000136 4.163554 1.076037 2.129822 12 H 2.924161 4.166759 4.023387 1.074227 2.127600 13 C 3.198895 2.456254 2.391364 2.412793 1.389236 14 H 4.424336 4.042034 2.920311 2.121107 1.075865 15 H 4.042308 2.630650 2.544557 3.378810 2.130090 16 H 2.920768 2.544627 3.105926 2.706750 2.127656 11 12 13 14 15 11 H 0.000000 12 H 1.801500 0.000000 13 C 3.378536 2.706954 0.000000 14 H 2.436574 3.056396 2.121002 0.000000 15 H 4.251243 3.758157 1.076228 2.436754 0.000000 16 H 3.757829 2.558432 1.074336 3.056483 1.801830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979746 1.204721 0.255980 2 6 0 1.412296 -0.003041 -0.277173 3 1 0 1.305551 2.122736 -0.201147 4 1 0 0.826161 1.278760 1.316595 5 6 0 0.973961 -1.208026 0.257462 6 1 0 1.805212 -0.004704 -1.278716 7 1 0 1.296238 -2.128480 -0.197688 8 1 0 0.818618 -1.279488 1.318108 9 6 0 -0.974903 1.208377 -0.255939 10 6 0 -1.412396 0.002334 0.277088 11 1 0 -1.297516 2.127689 0.200834 12 1 0 -0.820496 1.281745 -1.316476 13 6 0 -0.978781 -1.204413 -0.257437 14 1 0 -1.805075 0.002267 1.278730 15 1 0 -1.304486 -2.123548 0.197946 16 1 0 -0.823743 -1.276685 -1.318068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898362 4.0349176 2.4715326 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7607560502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554477233 A.U. after 8 cycles Convg = 0.3991D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005789980 -0.002133162 0.004174474 2 6 0.009117945 -0.000084856 -0.004125629 3 1 0.003735320 -0.007998320 0.002715141 4 1 -0.000698682 -0.001036277 -0.009242582 5 6 -0.005863052 0.002338679 0.004170114 6 1 0.002556500 0.000006470 0.009838279 7 1 0.003694890 0.007896244 0.002638179 8 1 -0.000654889 0.001029489 -0.009173703 9 6 0.005769616 -0.002107233 -0.004149234 10 6 -0.009083691 -0.000134858 0.004101815 11 1 -0.003689845 -0.008015020 -0.002730024 12 1 0.000679095 -0.001028762 0.009249414 13 6 0.005883411 0.002358661 -0.004178949 14 1 -0.002575675 -0.000002836 -0.009829020 15 1 -0.003727834 0.007880105 -0.002634739 16 1 0.000646870 0.001031675 0.009176465 ------------------------------------------------------------------- Cartesian Forces: Max 0.009838279 RMS 0.005230743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012731452 RMS 0.003458013 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01636 0.00920 0.02271 0.02291 0.03264 Eigenvalues --- 0.03800 0.04347 0.05247 0.05335 0.05421 Eigenvalues --- 0.05673 0.06339 0.06391 0.06543 0.06661 Eigenvalues --- 0.10187 0.11206 0.11240 0.12694 0.14137 Eigenvalues --- 0.14502 0.14588 0.14716 0.14981 0.15128 Eigenvalues --- 0.15266 0.15295 0.18101 0.28678 0.28692 Eigenvalues --- 0.30575 0.31129 0.31583 0.32028 0.32548 Eigenvalues --- 0.33498 0.36499 0.36499 0.41452 0.44797 Eigenvalues --- 0.47450 0.47511 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R14 R5 1 0.36952 -0.35561 0.24674 0.24674 -0.23479 R9 R15 R17 R10 R6 1 -0.23474 0.17854 0.17852 -0.16321 -0.16314 RFO step: Lambda0=2.381205226D-07 Lambda=-3.96707124D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01336432 RMS(Int)= 0.00008403 Iteration 2 RMS(Cart)= 0.00003873 RMS(Int)= 0.00002955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.01263 0.00000 0.02632 0.02632 2.65172 R2 2.03336 0.00667 0.00000 0.02281 0.02282 2.05618 R3 2.02998 0.00793 0.00000 0.02479 0.02480 2.05478 R4 3.81857 -0.00205 0.00000 -0.00782 -0.00787 3.81070 R5 4.64464 0.00271 0.00000 0.02164 0.02166 4.66630 R6 4.51942 0.00098 0.00000 0.00532 0.00532 4.52474 R7 2.62519 0.01268 0.00000 0.02728 0.02728 2.65247 R8 2.03308 0.01010 0.00000 0.02739 0.02739 2.06047 R9 4.64414 0.00271 0.00000 0.02178 0.02180 4.66593 R10 4.52030 0.00097 0.00000 0.00517 0.00517 4.52546 R11 2.03335 0.00667 0.00000 0.02286 0.02286 2.05621 R12 2.02999 0.00792 0.00000 0.02482 0.02483 2.05482 R13 3.81792 -0.00206 0.00000 -0.01134 -0.01140 3.80652 R14 4.64237 0.00272 0.00000 0.01973 0.01974 4.66211 R15 4.51980 0.00098 0.00000 0.00413 0.00413 4.52393 R16 4.64242 0.00273 0.00000 0.01968 0.01969 4.66212 R17 4.51975 0.00098 0.00000 0.00409 0.00409 4.52384 R18 2.62541 0.01262 0.00000 0.02628 0.02628 2.65169 R19 2.03335 0.00667 0.00000 0.02283 0.02283 2.05618 R20 2.02997 0.00793 0.00000 0.02481 0.02482 2.05478 R21 2.62520 0.01269 0.00000 0.02730 0.02730 2.65250 R22 2.03309 0.01010 0.00000 0.02738 0.02738 2.06047 R23 2.03335 0.00666 0.00000 0.02285 0.02286 2.05621 R24 2.02998 0.00792 0.00000 0.02482 0.02483 2.05481 A1 2.07640 0.00104 0.00000 0.00276 0.00269 2.07909 A2 2.07522 -0.00020 0.00000 -0.00287 -0.00289 2.07233 A3 1.77799 0.00063 0.00000 0.00611 0.00610 1.78409 A4 2.22240 0.00190 0.00000 0.00845 0.00840 2.23080 A5 1.58098 -0.00023 0.00000 0.00523 0.00523 1.58621 A6 1.98666 -0.00099 0.00000 -0.00846 -0.00847 1.97819 A7 1.52134 -0.00125 0.00000 0.00369 0.00364 1.52498 A8 1.49178 -0.00020 0.00000 0.00679 0.00676 1.49855 A9 1.43413 -0.00100 0.00000 -0.00075 -0.00072 1.43341 A10 2.14037 0.00100 0.00000 0.00445 0.00444 2.14481 A11 0.76076 0.00229 0.00000 0.00471 0.00466 0.76541 A12 2.10373 -0.00007 0.00000 0.00193 0.00187 2.10560 A13 2.06269 -0.00006 0.00000 -0.00360 -0.00364 2.05906 A14 2.06260 -0.00005 0.00000 -0.00361 -0.00364 2.05896 A15 2.07692 0.00103 0.00000 0.00220 0.00212 2.07904 A16 2.07530 -0.00021 0.00000 -0.00339 -0.00342 2.07188 A17 1.77761 0.00062 0.00000 0.00677 0.00675 1.78436 A18 2.22242 0.00189 0.00000 0.00922 0.00917 2.23159 A19 1.57930 -0.00022 0.00000 0.00610 0.00610 1.58540 A20 1.98665 -0.00098 0.00000 -0.00875 -0.00878 1.97787 A21 1.51924 -0.00122 0.00000 0.00460 0.00454 1.52379 A22 1.49251 -0.00019 0.00000 0.00700 0.00698 1.49948 A23 1.43518 -0.00100 0.00000 -0.00004 0.00000 1.43518 A24 2.14056 0.00101 0.00000 0.00567 0.00566 2.14621 A25 0.76097 0.00228 0.00000 0.00491 0.00486 0.76583 A26 1.77831 0.00062 0.00000 0.00602 0.00601 1.78432 A27 0.76076 0.00228 0.00000 0.00470 0.00465 0.76541 A28 2.22281 0.00189 0.00000 0.00834 0.00829 2.23109 A29 1.52158 -0.00125 0.00000 0.00362 0.00357 1.52515 A30 1.43355 -0.00099 0.00000 -0.00065 -0.00061 1.43293 A31 1.58136 -0.00023 0.00000 0.00513 0.00513 1.58649 A32 1.49221 -0.00020 0.00000 0.00669 0.00666 1.49887 A33 2.13973 0.00101 0.00000 0.00456 0.00455 2.14428 A34 2.07641 0.00104 0.00000 0.00277 0.00270 2.07912 A35 2.07523 -0.00020 0.00000 -0.00285 -0.00287 2.07236 A36 1.98656 -0.00098 0.00000 -0.00843 -0.00845 1.97811 A37 2.10377 -0.00008 0.00000 0.00189 0.00183 2.10560 A38 2.06257 -0.00005 0.00000 -0.00355 -0.00359 2.05898 A39 2.06253 -0.00005 0.00000 -0.00357 -0.00360 2.05893 A40 1.77744 0.00063 0.00000 0.00684 0.00683 1.78427 A41 0.76097 0.00228 0.00000 0.00492 0.00487 0.76583 A42 2.22225 0.00190 0.00000 0.00930 0.00925 2.23150 A43 1.51922 -0.00122 0.00000 0.00462 0.00457 1.52378 A44 1.43523 -0.00100 0.00000 -0.00002 0.00001 1.43524 A45 1.57912 -0.00021 0.00000 0.00618 0.00618 1.58530 A46 1.49246 -0.00019 0.00000 0.00703 0.00700 1.49946 A47 2.14060 0.00101 0.00000 0.00570 0.00568 2.14628 A48 2.07691 0.00103 0.00000 0.00220 0.00212 2.07903 A49 2.07538 -0.00021 0.00000 -0.00344 -0.00346 2.07192 A50 1.98667 -0.00099 0.00000 -0.00877 -0.00880 1.97788 D1 -3.10145 -0.00013 0.00000 -0.00301 -0.00301 -3.10446 D2 -0.31367 -0.00070 0.00000 -0.02039 -0.02039 -0.33406 D3 0.62629 0.00046 0.00000 0.01545 0.01543 0.64172 D4 -2.86911 -0.00010 0.00000 -0.00194 -0.00196 -2.87107 D5 -1.19343 0.00119 0.00000 0.01358 0.01360 -1.17982 D6 1.59436 0.00063 0.00000 -0.00380 -0.00378 1.59058 D7 -1.17182 0.00069 0.00000 0.01288 0.01289 -1.15893 D8 1.61597 0.00013 0.00000 -0.00450 -0.00450 1.61147 D9 -1.61535 -0.00052 0.00000 0.00755 0.00755 -1.60779 D10 1.17244 -0.00108 0.00000 -0.00983 -0.00983 1.16261 D11 0.95690 -0.00040 0.00000 -0.00687 -0.00691 0.94998 D12 3.10231 0.00013 0.00000 0.00400 0.00400 3.10630 D13 -0.62438 -0.00048 0.00000 -0.01708 -0.01706 -0.64145 D14 1.19514 -0.00120 0.00000 -0.01356 -0.01359 1.18155 D15 1.17534 -0.00072 0.00000 -0.01336 -0.01337 1.16197 D16 1.61632 0.00051 0.00000 -0.00731 -0.00732 1.60901 D17 0.31450 0.00070 0.00000 0.02138 0.02138 0.33589 D18 2.87100 0.00009 0.00000 0.00030 0.00032 2.87132 D19 -1.59266 -0.00064 0.00000 0.00382 0.00380 -1.58887 D20 -1.61246 -0.00015 0.00000 0.00402 0.00401 -1.60845 D21 -1.17148 0.00108 0.00000 0.01007 0.01007 -1.16141 D22 -0.96042 0.00045 0.00000 0.00773 0.00776 -0.95265 D23 -1.19333 0.00119 0.00000 0.01355 0.01358 -1.17976 D24 1.59393 0.00063 0.00000 -0.00362 -0.00360 1.59033 D25 -1.17158 0.00069 0.00000 0.01283 0.01283 -1.15875 D26 1.61568 0.00013 0.00000 -0.00434 -0.00434 1.61134 D27 -1.61516 -0.00052 0.00000 0.00751 0.00752 -1.60764 D28 1.17211 -0.00108 0.00000 -0.00966 -0.00966 1.16245 D29 -3.10196 -0.00012 0.00000 -0.00288 -0.00287 -3.10483 D30 -0.31469 -0.00068 0.00000 -0.02005 -0.02005 -0.33474 D31 0.62598 0.00047 0.00000 0.01548 0.01546 0.64144 D32 -2.86994 -0.00009 0.00000 -0.00170 -0.00172 -2.87166 D33 1.19479 -0.00120 0.00000 -0.01344 -0.01347 1.18131 D34 1.17503 -0.00071 0.00000 -0.01326 -0.01327 1.16176 D35 1.61597 0.00052 0.00000 -0.00718 -0.00719 1.60878 D36 3.10180 0.00014 0.00000 0.00420 0.00419 3.10599 D37 -0.62470 -0.00048 0.00000 -0.01702 -0.01700 -0.64170 D38 -1.59248 -0.00063 0.00000 0.00373 0.00370 -1.58878 D39 -1.61224 -0.00015 0.00000 0.00391 0.00390 -1.60834 D40 -1.17131 0.00108 0.00000 0.00999 0.00998 -1.16132 D41 0.31453 0.00070 0.00000 0.02137 0.02137 0.33589 D42 2.87121 0.00008 0.00000 0.00015 0.00017 2.87138 Item Value Threshold Converged? Maximum Force 0.012688 0.000450 NO RMS Force 0.003465 0.000300 NO Maximum Displacement 0.045958 0.001800 NO RMS Displacement 0.013351 0.001200 NO Predicted change in Energy=-2.018281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978343 -1.217571 -0.253267 2 6 0 1.421112 0.002882 0.279178 3 1 0 1.314864 -2.146967 0.201597 4 1 0 0.824416 -1.294384 -1.326915 5 6 0 0.972149 1.221053 -0.254357 6 1 0 1.815942 0.004310 1.295531 7 1 0 1.305452 2.152481 0.198752 8 1 0 0.817733 1.295728 -1.328106 9 6 0 -0.973538 -1.221207 0.253257 10 6 0 -1.421170 -0.002522 -0.279139 11 1 0 -1.306756 -2.151945 -0.201295 12 1 0 -0.818868 -1.297333 1.326850 13 6 0 -0.976893 1.217427 0.254296 14 1 0 -1.815885 -0.002694 -1.295542 15 1 0 -1.313697 2.147516 -0.198976 16 1 0 -0.822817 1.292846 1.328040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403228 0.000000 3 H 1.088083 2.153870 0.000000 4 H 1.087342 2.149064 1.817632 0.000000 5 C 2.438632 1.403627 3.415978 2.738544 0.000000 6 H 2.143208 1.090351 2.464906 3.089814 2.143503 7 H 3.415929 2.154211 4.299459 3.799991 1.088098 8 H 2.738201 2.149158 3.799905 2.590120 1.087363 9 C 2.016536 2.689501 2.469106 2.394773 3.163543 10 C 2.689735 2.896604 3.509364 2.794531 2.688071 11 H 2.469298 3.509330 2.652403 2.558188 4.071036 12 H 2.394389 2.793866 2.557515 3.121355 3.471343 13 C 3.163824 2.688153 4.071127 3.471907 2.014325 14 H 3.220244 3.599712 4.079329 2.939496 3.217880 15 H 4.071879 3.508171 5.050977 4.206001 2.467082 16 H 3.470864 2.792729 4.203672 4.056589 2.393958 6 7 8 9 10 6 H 0.000000 7 H 2.465394 0.000000 8 H 3.089928 1.817468 0.000000 9 C 3.220159 4.071675 3.470493 0.000000 10 C 3.599796 3.508117 2.792575 1.403216 0.000000 11 H 4.079359 5.050916 4.203523 1.088083 2.153873 12 H 2.938959 4.205539 4.056010 1.087345 2.149071 13 C 3.218036 2.467085 2.393911 2.438637 1.403642 14 H 4.461376 4.076817 2.936478 2.143152 1.090355 15 H 4.076951 2.649179 2.558021 3.415921 2.154214 16 H 2.936739 2.558084 3.121943 2.738309 2.149192 11 12 13 14 15 11 H 0.000000 12 H 1.817587 0.000000 13 C 3.415998 2.738496 0.000000 14 H 2.464928 3.089834 2.143502 0.000000 15 H 4.299467 3.799998 1.088098 2.465370 0.000000 16 H 3.799953 2.590182 1.087360 3.089949 1.817471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977074 1.217700 0.257465 2 6 0 1.422289 -0.002691 -0.273079 3 1 0 1.315420 2.147143 -0.195947 4 1 0 0.818529 1.294487 1.330442 5 6 0 0.971204 -1.220924 0.258518 6 1 0 1.821480 -0.004061 -1.287728 7 1 0 1.306574 -2.152306 -0.193159 8 1 0 0.812190 -1.295625 1.331594 9 6 0 -0.972615 1.221076 -0.257435 10 6 0 -1.422365 0.002327 0.273029 11 1 0 -1.307907 2.151766 0.195686 12 1 0 -0.813347 1.297228 -1.330354 13 6 0 -0.975637 -1.217559 -0.258499 14 1 0 -1.821440 0.002442 1.287728 15 1 0 -1.314258 -2.147695 0.193320 16 1 0 -0.816942 -1.292952 -1.331571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4980294 4.0103755 2.4394241 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9689986113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556542272 A.U. after 11 cycles Convg = 0.5827D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002802222 0.001259226 0.001780028 2 6 0.005234834 -0.000036945 -0.002762445 3 1 0.001162932 -0.000268782 -0.000063258 4 1 0.001003239 0.000001720 -0.000251388 5 6 -0.003085694 -0.001215960 0.001874794 6 1 -0.000886325 0.000002694 0.000230035 7 1 0.001194115 0.000257709 -0.000060404 8 1 0.001039658 0.000007557 -0.000261863 9 6 0.002782024 0.001258998 -0.001754296 10 6 -0.005209967 -0.000051296 0.002747218 11 1 -0.001149346 -0.000272407 0.000051791 12 1 -0.001026174 0.000002064 0.000252245 13 6 0.003106526 -0.001208944 -0.001884902 14 1 0.000873544 0.000007514 -0.000223535 15 1 -0.001196813 0.000254240 0.000062659 16 1 -0.001040330 0.000002612 0.000263321 ------------------------------------------------------------------- Cartesian Forces: Max 0.005234834 RMS 0.001682513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000933058 RMS 0.000381632 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01640 0.00461 0.01946 0.02275 0.03063 Eigenvalues --- 0.03247 0.03800 0.05138 0.05186 0.05322 Eigenvalues --- 0.05664 0.06236 0.06337 0.06416 0.06638 Eigenvalues --- 0.10167 0.11076 0.11114 0.12710 0.14081 Eigenvalues --- 0.14384 0.14508 0.14672 0.14954 0.15081 Eigenvalues --- 0.15263 0.15367 0.18071 0.28647 0.28667 Eigenvalues --- 0.30572 0.31062 0.31759 0.32013 0.32526 Eigenvalues --- 0.33493 0.36499 0.36707 0.41553 0.44839 Eigenvalues --- 0.47450 0.48564 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R14 R5 1 0.37578 -0.35270 0.24664 0.24662 -0.23545 R9 R15 R17 R10 R6 1 -0.23545 0.17887 0.17885 -0.16272 -0.16270 RFO step: Lambda0=1.423410508D-06 Lambda=-1.10369622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01167159 RMS(Int)= 0.00077187 Iteration 2 RMS(Cart)= 0.00048168 RMS(Int)= 0.00059135 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00059135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65172 -0.00066 0.00000 0.00257 0.00258 2.65430 R2 2.05618 0.00021 0.00000 0.00627 0.00643 2.06261 R3 2.05478 0.00010 0.00000 0.00594 0.00607 2.06085 R4 3.81070 -0.00006 0.00000 -0.10726 -0.10715 3.70356 R5 4.66630 0.00054 0.00000 -0.03641 -0.03652 4.62978 R6 4.52474 0.00022 0.00000 -0.03760 -0.03767 4.48707 R7 2.65247 -0.00061 0.00000 0.00232 0.00231 2.65478 R8 2.06047 -0.00010 0.00000 0.00214 0.00214 2.06260 R9 4.66593 0.00055 0.00000 -0.03596 -0.03607 4.62986 R10 4.52546 0.00022 0.00000 -0.03800 -0.03806 4.48740 R11 2.05621 0.00023 0.00000 0.00607 0.00625 2.06246 R12 2.05482 0.00012 0.00000 0.00584 0.00595 2.06077 R13 3.80652 -0.00015 0.00000 -0.09294 -0.09283 3.71369 R14 4.66211 0.00052 0.00000 -0.02482 -0.02497 4.63714 R15 4.52393 0.00019 0.00000 -0.02637 -0.02640 4.49753 R16 4.66212 0.00052 0.00000 -0.02503 -0.02517 4.63694 R17 4.52384 0.00019 0.00000 -0.02645 -0.02649 4.49735 R18 2.65169 -0.00065 0.00000 0.00256 0.00257 2.65426 R19 2.05618 0.00021 0.00000 0.00627 0.00642 2.06260 R20 2.05478 0.00010 0.00000 0.00594 0.00608 2.06086 R21 2.65250 -0.00061 0.00000 0.00232 0.00231 2.65481 R22 2.06047 -0.00010 0.00000 0.00213 0.00213 2.06260 R23 2.05621 0.00023 0.00000 0.00607 0.00625 2.06246 R24 2.05481 0.00012 0.00000 0.00585 0.00596 2.06078 A1 2.07909 -0.00038 0.00000 -0.02388 -0.02523 2.05387 A2 2.07233 -0.00012 0.00000 -0.01326 -0.01479 2.05754 A3 1.78409 0.00043 0.00000 0.02717 0.02747 1.81156 A4 2.23080 0.00040 0.00000 0.02906 0.02911 2.25992 A5 1.58621 0.00024 0.00000 0.02461 0.02503 1.61124 A6 1.97819 0.00002 0.00000 -0.01633 -0.01808 1.96011 A7 1.52498 0.00024 0.00000 0.03301 0.03323 1.55821 A8 1.49855 0.00036 0.00000 0.02750 0.02772 1.52627 A9 1.43341 0.00022 0.00000 0.02615 0.02635 1.45977 A10 2.14481 0.00014 0.00000 0.03486 0.03470 2.17951 A11 0.76541 0.00000 0.00000 0.00455 0.00415 0.76956 A12 2.10560 -0.00069 0.00000 -0.01762 -0.01869 2.08691 A13 2.05906 0.00022 0.00000 -0.00390 -0.00480 2.05426 A14 2.05896 0.00022 0.00000 -0.00368 -0.00459 2.05437 A15 2.07904 -0.00040 0.00000 -0.02205 -0.02328 2.05576 A16 2.07188 -0.00013 0.00000 -0.01341 -0.01481 2.05707 A17 1.78436 0.00044 0.00000 0.02497 0.02525 1.80961 A18 2.23159 0.00041 0.00000 0.02566 0.02569 2.25728 A19 1.58540 0.00025 0.00000 0.02422 0.02464 1.61004 A20 1.97787 0.00002 0.00000 -0.01584 -0.01745 1.96042 A21 1.52379 0.00028 0.00000 0.03332 0.03353 1.55732 A22 1.49948 0.00037 0.00000 0.02647 0.02666 1.52615 A23 1.43518 0.00023 0.00000 0.02547 0.02570 1.46088 A24 2.14621 0.00017 0.00000 0.03284 0.03269 2.17890 A25 0.76583 0.00001 0.00000 0.00261 0.00222 0.76805 A26 1.78432 0.00042 0.00000 0.02695 0.02725 1.81157 A27 0.76541 0.00000 0.00000 0.00453 0.00412 0.76953 A28 2.23109 0.00039 0.00000 0.02878 0.02882 2.25992 A29 1.52515 0.00024 0.00000 0.03280 0.03302 1.55817 A30 1.43293 0.00023 0.00000 0.02640 0.02662 1.45955 A31 1.58649 0.00023 0.00000 0.02436 0.02477 1.61126 A32 1.49887 0.00036 0.00000 0.02722 0.02743 1.52629 A33 2.14428 0.00015 0.00000 0.03512 0.03497 2.17926 A34 2.07912 -0.00038 0.00000 -0.02384 -0.02518 2.05394 A35 2.07236 -0.00012 0.00000 -0.01319 -0.01472 2.05764 A36 1.97811 0.00002 0.00000 -0.01628 -0.01802 1.96009 A37 2.10560 -0.00069 0.00000 -0.01767 -0.01873 2.08688 A38 2.05898 0.00023 0.00000 -0.00381 -0.00469 2.05429 A39 2.05893 0.00022 0.00000 -0.00355 -0.00444 2.05449 A40 1.78427 0.00044 0.00000 0.02510 0.02537 1.80965 A41 0.76583 0.00001 0.00000 0.00264 0.00225 0.76809 A42 2.23150 0.00042 0.00000 0.02582 0.02585 2.25735 A43 1.52378 0.00028 0.00000 0.03342 0.03363 1.55741 A44 1.43524 0.00023 0.00000 0.02551 0.02573 1.46097 A45 1.58530 0.00026 0.00000 0.02437 0.02479 1.61009 A46 1.49946 0.00037 0.00000 0.02657 0.02676 1.52623 A47 2.14628 0.00017 0.00000 0.03290 0.03275 2.17903 A48 2.07903 -0.00040 0.00000 -0.02207 -0.02331 2.05571 A49 2.07192 -0.00014 0.00000 -0.01354 -0.01495 2.05697 A50 1.97788 0.00002 0.00000 -0.01586 -0.01748 1.96040 D1 -3.10446 0.00005 0.00000 -0.00837 -0.00779 -3.11226 D2 -0.33406 -0.00062 0.00000 -0.08448 -0.08376 -0.41782 D3 0.64172 0.00090 0.00000 0.09187 0.09125 0.73297 D4 -2.87107 0.00022 0.00000 0.01576 0.01529 -2.85578 D5 -1.17982 0.00053 0.00000 0.04189 0.04170 -1.13813 D6 1.59058 -0.00015 0.00000 -0.03422 -0.03426 1.55631 D7 -1.15893 0.00039 0.00000 0.04410 0.04400 -1.11493 D8 1.61147 -0.00029 0.00000 -0.03202 -0.03196 1.57951 D9 -1.60779 0.00061 0.00000 0.03746 0.03724 -1.57055 D10 1.16261 -0.00006 0.00000 -0.03865 -0.03872 1.12389 D11 0.94998 0.00041 0.00000 -0.00056 -0.00081 0.94918 D12 3.10630 -0.00003 0.00000 0.00334 0.00285 3.10915 D13 -0.64145 -0.00093 0.00000 -0.09260 -0.09200 -0.73345 D14 1.18155 -0.00053 0.00000 -0.04485 -0.04464 1.13691 D15 1.16197 -0.00041 0.00000 -0.04843 -0.04837 1.11360 D16 1.60901 -0.00060 0.00000 -0.04105 -0.04084 1.56816 D17 0.33589 0.00065 0.00000 0.07950 0.07886 0.41474 D18 2.87132 -0.00026 0.00000 -0.01645 -0.01599 2.85533 D19 -1.58887 0.00014 0.00000 0.03130 0.03137 -1.55750 D20 -1.60845 0.00027 0.00000 0.02772 0.02764 -1.58081 D21 -1.16141 0.00007 0.00000 0.03510 0.03516 -1.12625 D22 -0.95265 -0.00038 0.00000 0.00424 0.00451 -0.94815 D23 -1.17976 0.00053 0.00000 0.04184 0.04164 -1.13812 D24 1.59033 -0.00014 0.00000 -0.03366 -0.03370 1.55663 D25 -1.15875 0.00039 0.00000 0.04397 0.04386 -1.11489 D26 1.61134 -0.00028 0.00000 -0.03153 -0.03148 1.57986 D27 -1.60764 0.00061 0.00000 0.03737 0.03716 -1.57048 D28 1.16245 -0.00006 0.00000 -0.03812 -0.03818 1.12427 D29 -3.10483 0.00006 0.00000 -0.00797 -0.00740 -3.11223 D30 -0.33474 -0.00061 0.00000 -0.08347 -0.08274 -0.41749 D31 0.64144 0.00090 0.00000 0.09196 0.09135 0.73278 D32 -2.87166 0.00023 0.00000 0.01647 0.01601 -2.85565 D33 1.18131 -0.00053 0.00000 -0.04461 -0.04440 1.13691 D34 1.16176 -0.00040 0.00000 -0.04823 -0.04817 1.11359 D35 1.60878 -0.00060 0.00000 -0.04078 -0.04057 1.56820 D36 3.10599 -0.00002 0.00000 0.00382 0.00331 3.10931 D37 -0.64170 -0.00093 0.00000 -0.09245 -0.09185 -0.73355 D38 -1.58878 0.00014 0.00000 0.03094 0.03100 -1.55778 D39 -1.60834 0.00027 0.00000 0.02732 0.02723 -1.58111 D40 -1.16132 0.00007 0.00000 0.03477 0.03483 -1.12649 D41 0.33589 0.00065 0.00000 0.07936 0.07872 0.41461 D42 2.87138 -0.00026 0.00000 -0.01691 -0.01644 2.85494 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.052621 0.001800 NO RMS Displacement 0.011857 0.001200 NO Predicted change in Energy=-6.067031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950497 -1.211906 -0.247425 2 6 0 1.429673 0.002358 0.271072 3 1 0 1.324205 -2.135852 0.197554 4 1 0 0.829046 -1.292553 -1.328189 5 6 0 0.948535 1.215867 -0.248068 6 1 0 1.807879 0.002820 1.294934 7 1 0 1.317364 2.141573 0.197129 8 1 0 0.827565 1.295510 -1.328921 9 6 0 -0.945815 -1.215476 0.247501 10 6 0 -1.429605 -0.003118 -0.271119 11 1 0 -1.315952 -2.140926 -0.197330 12 1 0 -0.823840 -1.295578 1.328254 13 6 0 -0.953046 1.212261 0.247909 14 1 0 -1.808105 -0.004246 -1.294873 15 1 0 -1.325522 2.136499 -0.197301 16 1 0 -0.832493 1.292387 1.328776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404595 0.000000 3 H 1.091485 2.142072 0.000000 4 H 1.090553 2.143638 1.812244 0.000000 5 C 2.427774 1.404850 3.402018 2.733700 0.000000 6 H 2.142320 1.091482 2.451958 3.084944 2.142618 7 H 3.402653 2.143437 4.277431 3.789232 1.091406 8 H 2.733475 2.143537 3.788275 2.588064 1.090514 9 C 1.959837 2.669573 2.450016 2.374631 3.121791 10 C 2.669572 2.910236 3.514496 2.807410 2.672453 11 H 2.449974 3.514474 2.669530 2.568968 4.049510 12 H 2.374455 2.807240 2.568782 3.128696 3.454484 13 C 3.121765 2.672406 4.049478 3.454567 1.965202 14 H 3.188334 3.596586 4.072156 2.935203 3.191166 15 H 4.049023 3.516394 5.042811 4.204697 2.453869 16 H 3.454699 2.810748 4.205215 4.062277 2.379989 6 7 8 9 10 6 H 0.000000 7 H 2.453578 0.000000 8 H 3.084912 1.812334 0.000000 9 C 3.188133 4.048987 3.454712 0.000000 10 C 3.596368 3.516362 2.810729 1.404575 0.000000 11 H 4.071955 5.042792 4.205265 1.091482 2.142099 12 H 2.934773 4.204546 4.062198 1.090561 2.143689 13 C 3.190880 2.453766 2.379895 2.427747 1.404865 14 H 4.447751 4.074208 2.938925 2.142321 1.091483 15 H 4.074010 2.672162 2.573637 3.402611 2.143418 16 H 2.938655 2.573641 3.133552 2.733381 2.143488 11 12 13 14 15 11 H 0.000000 12 H 1.812235 0.000000 13 C 3.402029 2.733696 0.000000 14 H 2.451983 3.084982 2.142706 0.000000 15 H 4.277436 3.789216 1.091406 2.453637 0.000000 16 H 3.788188 2.587979 1.090516 3.084899 1.812322 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946477 1.213699 0.253767 2 6 0 1.431412 0.000377 -0.261572 3 1 0 1.321371 2.138378 -0.188684 4 1 0 0.817686 1.294064 1.333703 5 6 0 0.949152 -1.214073 0.254314 6 1 0 1.816421 0.000687 -1.282896 7 1 0 1.322704 -2.139052 -0.188451 8 1 0 0.821147 -1.293998 1.334336 9 6 0 -0.946504 1.213668 -0.253762 10 6 0 -1.431415 0.000363 0.261587 11 1 0 -1.321359 2.138388 0.188629 12 1 0 -0.817495 1.294053 -1.333678 13 6 0 -0.949091 -1.214078 -0.254302 14 1 0 -1.816718 0.000719 1.282800 15 1 0 -1.322753 -2.139048 0.188389 16 1 0 -0.821197 -1.293923 -1.334345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417128 4.0732307 2.4696682 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9323291192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556837207 A.U. after 11 cycles Convg = 0.9268D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661229 -0.004474437 -0.001303927 2 6 0.000141988 0.000757355 0.001739120 3 1 -0.001354690 0.000183575 -0.000412955 4 1 -0.000189008 0.000135456 0.001214380 5 6 0.001136066 0.003742916 -0.000974308 6 1 0.000109874 0.000005607 -0.000705452 7 1 -0.001276700 -0.000241520 -0.000337725 8 1 -0.000457766 -0.000108032 0.001250785 9 6 -0.000616722 -0.004499010 0.001308563 10 6 -0.000157432 0.000766827 -0.001729218 11 1 0.001346554 0.000190751 0.000411062 12 1 0.000176401 0.000142325 -0.001219200 13 6 -0.001175815 0.003724798 0.000972988 14 1 -0.000098334 0.000009509 0.000703921 15 1 0.001284145 -0.000233361 0.000334968 16 1 0.000470209 -0.000102759 -0.001253001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004499010 RMS 0.001439841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003901790 RMS 0.000766160 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01627 0.00613 0.02014 0.02291 0.03102 Eigenvalues --- 0.03247 0.03822 0.05074 0.05099 0.05399 Eigenvalues --- 0.05808 0.06415 0.06511 0.06667 0.06729 Eigenvalues --- 0.09948 0.10755 0.10801 0.12823 0.13723 Eigenvalues --- 0.13924 0.14155 0.14455 0.14790 0.14860 Eigenvalues --- 0.15071 0.15425 0.18126 0.28256 0.28273 Eigenvalues --- 0.30397 0.30685 0.31710 0.31818 0.32275 Eigenvalues --- 0.33268 0.36499 0.36757 0.41829 0.44767 Eigenvalues --- 0.47450 0.48326 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R16 R5 1 0.37059 -0.36013 0.24672 0.24671 -0.24060 R9 R15 R17 R10 R6 1 -0.24060 0.17980 0.17978 -0.16894 -0.16892 RFO step: Lambda0=2.496174245D-06 Lambda=-2.76482190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00460505 RMS(Int)= 0.00005033 Iteration 2 RMS(Cart)= 0.00002980 RMS(Int)= 0.00003808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65430 0.00389 0.00000 0.00484 0.00484 2.65914 R2 2.06261 -0.00040 0.00000 -0.00295 -0.00294 2.05966 R3 2.06085 -0.00102 0.00000 -0.00386 -0.00384 2.05700 R4 3.70356 0.00038 0.00000 0.02787 0.02787 3.73143 R5 4.62978 -0.00052 0.00000 0.00679 0.00679 4.63657 R6 4.48707 -0.00015 0.00000 0.00860 0.00859 4.49565 R7 2.65478 0.00310 0.00000 0.00467 0.00467 2.65945 R8 2.06260 -0.00063 0.00000 -0.00200 -0.00200 2.06060 R9 4.62986 -0.00052 0.00000 0.00667 0.00667 4.63652 R10 4.48740 -0.00015 0.00000 0.00860 0.00859 4.49599 R11 2.06246 -0.00047 0.00000 -0.00289 -0.00288 2.05958 R12 2.06077 -0.00093 0.00000 -0.00366 -0.00365 2.05713 R13 3.71369 0.00049 0.00000 0.01850 0.01851 3.73220 R14 4.63714 -0.00044 0.00000 0.00044 0.00044 4.63758 R15 4.49753 -0.00027 0.00000 0.00118 0.00117 4.49870 R16 4.63694 -0.00044 0.00000 0.00054 0.00053 4.63748 R17 4.49735 -0.00027 0.00000 0.00126 0.00125 4.49860 R18 2.65426 0.00390 0.00000 0.00487 0.00487 2.65913 R19 2.06260 -0.00041 0.00000 -0.00295 -0.00294 2.05966 R20 2.06086 -0.00102 0.00000 -0.00387 -0.00386 2.05700 R21 2.65481 0.00309 0.00000 0.00465 0.00465 2.65946 R22 2.06260 -0.00063 0.00000 -0.00200 -0.00200 2.06060 R23 2.06246 -0.00046 0.00000 -0.00288 -0.00287 2.05959 R24 2.06078 -0.00093 0.00000 -0.00366 -0.00365 2.05713 A1 2.05387 0.00091 0.00000 0.01077 0.01069 2.06455 A2 2.05754 -0.00025 0.00000 0.00159 0.00148 2.05902 A3 1.81156 -0.00034 0.00000 -0.00651 -0.00648 1.80508 A4 2.25992 -0.00035 0.00000 -0.00678 -0.00677 2.25315 A5 1.61124 0.00004 0.00000 -0.00456 -0.00453 1.60671 A6 1.96011 -0.00024 0.00000 0.00413 0.00400 1.96411 A7 1.55821 -0.00052 0.00000 -0.01082 -0.01079 1.54742 A8 1.52627 -0.00017 0.00000 -0.00778 -0.00776 1.51851 A9 1.45977 0.00009 0.00000 -0.00664 -0.00663 1.45313 A10 2.17951 -0.00020 0.00000 -0.00946 -0.00948 2.17003 A11 0.76956 -0.00028 0.00000 -0.00157 -0.00160 0.76796 A12 2.08691 0.00101 0.00000 0.00885 0.00882 2.09572 A13 2.05426 -0.00045 0.00000 -0.00111 -0.00115 2.05311 A14 2.05437 -0.00046 0.00000 -0.00144 -0.00148 2.05289 A15 2.05576 0.00079 0.00000 0.00886 0.00880 2.06457 A16 2.05707 -0.00016 0.00000 0.00145 0.00137 2.05844 A17 1.80961 -0.00026 0.00000 -0.00486 -0.00483 1.80478 A18 2.25728 -0.00028 0.00000 -0.00457 -0.00457 2.25271 A19 1.61004 0.00005 0.00000 -0.00378 -0.00375 1.60629 A20 1.96042 -0.00018 0.00000 0.00375 0.00366 1.96408 A21 1.55732 -0.00049 0.00000 -0.00979 -0.00976 1.54755 A22 1.52615 -0.00018 0.00000 -0.00695 -0.00694 1.51921 A23 1.46088 -0.00003 0.00000 -0.00641 -0.00640 1.45448 A24 2.17890 -0.00030 0.00000 -0.00807 -0.00809 2.17081 A25 0.76805 -0.00026 0.00000 -0.00040 -0.00043 0.76762 A26 1.81157 -0.00034 0.00000 -0.00648 -0.00645 1.80512 A27 0.76953 -0.00028 0.00000 -0.00156 -0.00159 0.76795 A28 2.25992 -0.00035 0.00000 -0.00672 -0.00672 2.25320 A29 1.55817 -0.00051 0.00000 -0.01076 -0.01073 1.54744 A30 1.45955 0.00009 0.00000 -0.00664 -0.00663 1.45292 A31 1.61126 0.00004 0.00000 -0.00452 -0.00449 1.60677 A32 1.52629 -0.00017 0.00000 -0.00772 -0.00770 1.51860 A33 2.17926 -0.00019 0.00000 -0.00945 -0.00947 2.16978 A34 2.05394 0.00091 0.00000 0.01073 0.01065 2.06459 A35 2.05764 -0.00026 0.00000 0.00154 0.00143 2.05907 A36 1.96009 -0.00024 0.00000 0.00413 0.00401 1.96410 A37 2.08688 0.00102 0.00000 0.00888 0.00885 2.09572 A38 2.05429 -0.00045 0.00000 -0.00113 -0.00118 2.05311 A39 2.05449 -0.00047 0.00000 -0.00151 -0.00156 2.05293 A40 1.80965 -0.00026 0.00000 -0.00488 -0.00486 1.80479 A41 0.76809 -0.00026 0.00000 -0.00042 -0.00044 0.76764 A42 2.25735 -0.00028 0.00000 -0.00462 -0.00462 2.25273 A43 1.55741 -0.00050 0.00000 -0.00984 -0.00981 1.54760 A44 1.46097 -0.00004 0.00000 -0.00645 -0.00644 1.45453 A45 1.61009 0.00005 0.00000 -0.00381 -0.00379 1.60630 A46 1.52623 -0.00018 0.00000 -0.00699 -0.00698 1.51925 A47 2.17903 -0.00031 0.00000 -0.00813 -0.00815 2.17089 A48 2.05571 0.00080 0.00000 0.00889 0.00882 2.06454 A49 2.05697 -0.00015 0.00000 0.00152 0.00143 2.05840 A50 1.96040 -0.00019 0.00000 0.00375 0.00366 1.96406 D1 -3.11226 0.00017 0.00000 0.00583 0.00589 -3.10637 D2 -0.41782 0.00029 0.00000 0.02058 0.02064 -0.39718 D3 0.73297 -0.00033 0.00000 -0.01946 -0.01949 0.71348 D4 -2.85578 -0.00022 0.00000 -0.00471 -0.00474 -2.86051 D5 -1.13813 -0.00008 0.00000 -0.00599 -0.00601 -1.14414 D6 1.55631 0.00004 0.00000 0.00875 0.00874 1.56505 D7 -1.11493 0.00006 0.00000 -0.00568 -0.00570 -1.12064 D8 1.57951 0.00018 0.00000 0.00906 0.00905 1.58856 D9 -1.57055 0.00002 0.00000 -0.00507 -0.00509 -1.57564 D10 1.12389 0.00014 0.00000 0.00967 0.00967 1.13356 D11 0.94918 -0.00096 0.00000 -0.00540 -0.00541 0.94377 D12 3.10915 -0.00019 0.00000 -0.00251 -0.00255 3.10660 D13 -0.73345 0.00039 0.00000 0.01926 0.01928 -0.71416 D14 1.13691 0.00005 0.00000 0.00741 0.00743 1.14434 D15 1.11360 -0.00003 0.00000 0.00745 0.00746 1.12106 D16 1.56816 -0.00003 0.00000 0.00713 0.00714 1.57531 D17 0.41474 -0.00031 0.00000 -0.01734 -0.01739 0.39736 D18 2.85533 0.00027 0.00000 0.00442 0.00444 2.85977 D19 -1.55750 -0.00007 0.00000 -0.00742 -0.00741 -1.56491 D20 -1.58081 -0.00015 0.00000 -0.00739 -0.00738 -1.58819 D21 -1.12625 -0.00015 0.00000 -0.00770 -0.00770 -1.13394 D22 -0.94815 0.00077 0.00000 0.00390 0.00391 -0.94424 D23 -1.13812 -0.00008 0.00000 -0.00596 -0.00598 -1.14410 D24 1.55663 0.00004 0.00000 0.00860 0.00858 1.56522 D25 -1.11489 0.00006 0.00000 -0.00564 -0.00566 -1.12055 D26 1.57986 0.00017 0.00000 0.00891 0.00890 1.58876 D27 -1.57048 0.00002 0.00000 -0.00505 -0.00507 -1.57555 D28 1.12427 0.00013 0.00000 0.00950 0.00950 1.13376 D29 -3.11223 0.00017 0.00000 0.00577 0.00582 -3.10641 D30 -0.41749 0.00029 0.00000 0.02032 0.02038 -0.39710 D31 0.73278 -0.00033 0.00000 -0.01942 -0.01946 0.71333 D32 -2.85565 -0.00022 0.00000 -0.00487 -0.00489 -2.86055 D33 1.13691 0.00005 0.00000 0.00735 0.00737 1.14428 D34 1.11359 -0.00004 0.00000 0.00739 0.00740 1.12099 D35 1.56820 -0.00003 0.00000 0.00705 0.00706 1.57526 D36 3.10931 -0.00019 0.00000 -0.00266 -0.00269 3.10661 D37 -0.73355 0.00039 0.00000 0.01923 0.01926 -0.71429 D38 -1.55778 -0.00007 0.00000 -0.00730 -0.00729 -1.56508 D39 -1.58111 -0.00015 0.00000 -0.00726 -0.00726 -1.58836 D40 -1.12649 -0.00015 0.00000 -0.00760 -0.00760 -1.13409 D41 0.41461 -0.00031 0.00000 -0.01731 -0.01735 0.39726 D42 2.85494 0.00028 0.00000 0.00458 0.00460 2.85954 Item Value Threshold Converged? Maximum Force 0.003902 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.013985 0.001800 NO RMS Displacement 0.004594 0.001200 NO Predicted change in Energy=-1.382800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957897 -1.217324 -0.248368 2 6 0 1.428269 0.002729 0.271552 3 1 0 1.319925 -2.143133 0.198572 4 1 0 0.828707 -1.297062 -1.326248 5 6 0 0.953355 1.221015 -0.248816 6 1 0 1.809578 0.003718 1.293133 7 1 0 1.312120 2.148268 0.197654 8 1 0 0.824687 1.299564 -1.326912 9 6 0 -0.953167 -1.220940 0.248431 10 6 0 -1.428233 -0.002747 -0.271560 11 1 0 -1.311681 -2.148187 -0.198355 12 1 0 -0.823458 -1.300096 1.326292 13 6 0 -0.957950 1.217397 0.248682 14 1 0 -1.809705 -0.003325 -1.293078 15 1 0 -1.320309 2.143220 -0.197857 16 1 0 -0.829649 1.296523 1.326780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407159 0.000000 3 H 1.089928 2.149835 0.000000 4 H 1.088519 2.145203 1.811686 0.000000 5 C 2.438343 1.407319 3.413506 2.741734 0.000000 6 H 2.143019 1.090425 2.459023 3.084687 2.143021 7 H 3.413446 2.149951 4.291408 3.798191 1.089883 8 H 2.741482 2.145036 3.797963 2.596629 1.088584 9 C 1.974586 2.677525 2.453543 2.379177 3.137711 10 C 2.677564 2.907680 3.514918 2.807382 2.677700 11 H 2.453568 3.514909 2.661377 2.564726 4.060106 12 H 2.378998 2.807153 2.564479 3.125000 3.463240 13 C 3.137737 2.677683 4.060097 3.463387 1.974996 14 H 3.197629 3.596190 4.074111 2.938720 3.197499 15 H 4.060299 3.515214 5.049833 4.210353 2.454101 16 H 3.463501 2.808131 4.210078 4.063912 2.380611 6 7 8 9 10 6 H 0.000000 7 H 2.458991 0.000000 8 H 3.084455 1.811681 0.000000 9 C 3.197491 4.060254 3.463440 0.000000 10 C 3.596071 3.515190 2.808101 1.407150 0.000000 11 H 4.074002 5.049819 4.210071 1.089925 2.149850 12 H 2.938351 4.210194 4.063755 1.088519 2.145227 13 C 3.197360 2.454046 2.380556 2.438342 1.407327 14 H 4.448342 4.073994 2.939165 2.143011 1.090422 15 H 4.073907 2.661980 2.566618 3.413436 2.149943 16 H 2.939047 2.566626 3.127126 2.741480 2.145016 11 12 13 14 15 11 H 0.000000 12 H 1.811675 0.000000 13 C 3.413520 2.741733 0.000000 14 H 2.459040 3.084704 2.143052 0.000000 15 H 4.291416 3.798200 1.089886 2.458999 0.000000 16 H 3.797949 2.596627 1.088585 3.084440 1.811674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954529 1.218794 0.253979 2 6 0 1.429805 -0.000514 -0.263223 3 1 0 1.317732 2.145176 -0.190813 4 1 0 0.818928 1.298291 1.331089 5 6 0 0.953739 -1.219549 0.254329 6 1 0 1.817070 -0.000876 -1.282562 7 1 0 1.316531 -2.146231 -0.190067 8 1 0 0.818903 -1.298338 1.331653 9 6 0 -0.953607 1.219486 -0.253965 10 6 0 -1.429823 0.000543 0.263209 11 1 0 -1.316150 2.146163 0.190749 12 1 0 -0.817732 1.298883 -1.331048 13 6 0 -0.954634 -1.218855 -0.254315 14 1 0 -1.817251 0.000495 1.282484 15 1 0 -1.318166 -2.145253 0.190075 16 1 0 -0.819921 -1.297742 -1.331648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5101289 4.0597509 2.4552694 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4739477921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556970350 A.U. after 10 cycles Convg = 0.6151D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066382 0.000220016 0.000148708 2 6 0.000333438 0.000093986 -0.000192995 3 1 -0.000258225 0.000056482 0.000103753 4 1 -0.000055534 -0.000018808 0.000008737 5 6 -0.000071636 -0.000344984 0.000185694 6 1 0.000130055 -0.000014967 0.000033982 7 1 -0.000255213 -0.000035573 0.000126053 8 1 -0.000146410 0.000044633 0.000057874 9 6 0.000076421 0.000213368 -0.000143894 10 6 -0.000336175 0.000095397 0.000194755 11 1 0.000256424 0.000057890 -0.000106799 12 1 0.000044845 -0.000015832 -0.000008668 13 6 0.000063472 -0.000349065 -0.000186186 14 1 -0.000126471 -0.000014220 -0.000036072 15 1 0.000258440 -0.000034934 -0.000126368 16 1 0.000152953 0.000046611 -0.000058575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349065 RMS 0.000158660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246553 RMS 0.000086523 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01640 0.00602 0.01968 0.02287 0.03112 Eigenvalues --- 0.03238 0.03806 0.05093 0.05112 0.05377 Eigenvalues --- 0.05767 0.06088 0.06469 0.06597 0.06705 Eigenvalues --- 0.10029 0.10824 0.10863 0.12809 0.13865 Eigenvalues --- 0.13971 0.14235 0.14589 0.14835 0.14917 Eigenvalues --- 0.15121 0.15646 0.18108 0.28356 0.28367 Eigenvalues --- 0.30443 0.30785 0.31722 0.31879 0.32348 Eigenvalues --- 0.33343 0.36499 0.36750 0.41765 0.44810 Eigenvalues --- 0.47450 0.48671 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R16 R5 1 0.36682 -0.36372 0.24682 0.24676 -0.23912 R9 R15 R17 R6 R10 1 -0.23908 0.18057 0.18049 -0.16857 -0.16849 RFO step: Lambda0=1.157306866D-08 Lambda=-7.33576778D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098725 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65914 -0.00017 0.00000 -0.00037 -0.00037 2.65878 R2 2.05966 -0.00007 0.00000 -0.00036 -0.00036 2.05930 R3 2.05700 0.00005 0.00000 0.00003 0.00003 2.05704 R4 3.73143 0.00007 0.00000 0.00095 0.00095 3.73238 R5 4.63657 -0.00009 0.00000 -0.00157 -0.00157 4.63500 R6 4.49565 -0.00005 0.00000 -0.00041 -0.00041 4.49525 R7 2.65945 -0.00024 0.00000 -0.00069 -0.00069 2.65876 R8 2.06060 0.00008 0.00000 0.00025 0.00025 2.06085 R9 4.63652 -0.00009 0.00000 -0.00158 -0.00158 4.63494 R10 4.49599 -0.00005 0.00000 -0.00048 -0.00048 4.49552 R11 2.05958 -0.00005 0.00000 -0.00033 -0.00033 2.05925 R12 2.05713 0.00005 0.00000 -0.00002 -0.00002 2.05710 R13 3.73220 0.00007 0.00000 0.00167 0.00167 3.73388 R14 4.63758 -0.00009 0.00000 -0.00104 -0.00104 4.63653 R15 4.49870 -0.00011 0.00000 -0.00124 -0.00124 4.49746 R16 4.63748 -0.00009 0.00000 -0.00101 -0.00101 4.63647 R17 4.49860 -0.00011 0.00000 -0.00120 -0.00120 4.49740 R18 2.65913 -0.00017 0.00000 -0.00036 -0.00036 2.65877 R19 2.05966 -0.00007 0.00000 -0.00036 -0.00036 2.05930 R20 2.05700 0.00005 0.00000 0.00003 0.00003 2.05704 R21 2.65946 -0.00025 0.00000 -0.00069 -0.00069 2.65877 R22 2.06060 0.00008 0.00000 0.00025 0.00025 2.06085 R23 2.05959 -0.00005 0.00000 -0.00033 -0.00033 2.05926 R24 2.05713 0.00005 0.00000 -0.00002 -0.00002 2.05711 A1 2.06455 -0.00004 0.00000 0.00004 0.00004 2.06459 A2 2.05902 0.00003 0.00000 0.00011 0.00011 2.05913 A3 1.80508 0.00010 0.00000 0.00074 0.00074 1.80582 A4 2.25315 0.00010 0.00000 0.00097 0.00097 2.25411 A5 1.60671 0.00003 0.00000 0.00039 0.00039 1.60710 A6 1.96411 0.00004 0.00000 0.00073 0.00073 1.96485 A7 1.54742 -0.00010 0.00000 -0.00144 -0.00144 1.54598 A8 1.51851 -0.00005 0.00000 -0.00121 -0.00121 1.51731 A9 1.45313 -0.00005 0.00000 -0.00075 -0.00075 1.45238 A10 2.17003 -0.00006 0.00000 -0.00064 -0.00064 2.16939 A11 0.76796 0.00002 0.00000 0.00032 0.00032 0.76828 A12 2.09572 -0.00023 0.00000 -0.00121 -0.00121 2.09451 A13 2.05311 0.00009 0.00000 0.00060 0.00060 2.05371 A14 2.05289 0.00011 0.00000 0.00078 0.00078 2.05367 A15 2.06457 -0.00005 0.00000 0.00020 0.00020 2.06477 A16 2.05844 0.00006 0.00000 0.00049 0.00049 2.05893 A17 1.80478 0.00011 0.00000 0.00059 0.00059 1.80537 A18 2.25271 0.00012 0.00000 0.00079 0.00079 2.25350 A19 1.60629 0.00004 0.00000 0.00014 0.00014 1.60642 A20 1.96408 0.00003 0.00000 0.00082 0.00082 1.96490 A21 1.54755 -0.00010 0.00000 -0.00164 -0.00164 1.54592 A22 1.51921 -0.00006 0.00000 -0.00125 -0.00125 1.51795 A23 1.45448 -0.00009 0.00000 -0.00137 -0.00137 1.45311 A24 2.17081 -0.00008 0.00000 -0.00129 -0.00129 2.16952 A25 0.76762 0.00003 0.00000 0.00035 0.00035 0.76798 A26 1.80512 0.00010 0.00000 0.00073 0.00073 1.80585 A27 0.76795 0.00002 0.00000 0.00032 0.00032 0.76827 A28 2.25320 0.00010 0.00000 0.00096 0.00096 2.25416 A29 1.54744 -0.00010 0.00000 -0.00144 -0.00143 1.54601 A30 1.45292 -0.00005 0.00000 -0.00071 -0.00071 1.45221 A31 1.60677 0.00003 0.00000 0.00038 0.00038 1.60715 A32 1.51860 -0.00005 0.00000 -0.00121 -0.00121 1.51739 A33 2.16978 -0.00005 0.00000 -0.00059 -0.00059 2.16919 A34 2.06459 -0.00004 0.00000 0.00002 0.00002 2.06461 A35 2.05907 0.00003 0.00000 0.00010 0.00010 2.05916 A36 1.96410 0.00004 0.00000 0.00074 0.00074 1.96484 A37 2.09572 -0.00023 0.00000 -0.00120 -0.00120 2.09452 A38 2.05311 0.00009 0.00000 0.00060 0.00060 2.05371 A39 2.05293 0.00011 0.00000 0.00076 0.00076 2.05370 A40 1.80479 0.00011 0.00000 0.00059 0.00059 1.80538 A41 0.76764 0.00003 0.00000 0.00035 0.00035 0.76799 A42 2.25273 0.00012 0.00000 0.00079 0.00079 2.25352 A43 1.54760 -0.00010 0.00000 -0.00165 -0.00165 1.54595 A44 1.45453 -0.00009 0.00000 -0.00139 -0.00139 1.45314 A45 1.60630 0.00004 0.00000 0.00013 0.00013 1.60643 A46 1.51925 -0.00006 0.00000 -0.00127 -0.00127 1.51798 A47 2.17089 -0.00008 0.00000 -0.00132 -0.00132 2.16957 A48 2.06454 -0.00005 0.00000 0.00021 0.00021 2.06475 A49 2.05840 0.00007 0.00000 0.00051 0.00051 2.05891 A50 1.96406 0.00003 0.00000 0.00082 0.00082 1.96488 D1 -3.10637 0.00013 0.00000 0.00187 0.00187 -3.10450 D2 -0.39718 0.00007 0.00000 0.00251 0.00251 -0.39466 D3 0.71348 0.00006 0.00000 0.00025 0.00025 0.71373 D4 -2.86051 0.00000 0.00000 0.00090 0.00090 -2.85961 D5 -1.14414 0.00009 0.00000 0.00070 0.00070 -1.14344 D6 1.56505 0.00003 0.00000 0.00135 0.00135 1.56640 D7 -1.12064 0.00002 0.00000 0.00052 0.00052 -1.12011 D8 1.58856 -0.00003 0.00000 0.00117 0.00117 1.58973 D9 -1.57564 0.00009 0.00000 0.00071 0.00071 -1.57493 D10 1.13356 0.00003 0.00000 0.00136 0.00136 1.13491 D11 0.94377 0.00015 0.00000 0.00062 0.00062 0.94439 D12 3.10660 -0.00013 0.00000 -0.00196 -0.00196 3.10464 D13 -0.71416 -0.00004 0.00000 0.00064 0.00064 -0.71353 D14 1.14434 -0.00009 0.00000 -0.00070 -0.00070 1.14364 D15 1.12106 -0.00002 0.00000 -0.00032 -0.00032 1.12073 D16 1.57531 -0.00008 0.00000 -0.00061 -0.00061 1.57469 D17 0.39736 -0.00007 0.00000 -0.00256 -0.00256 0.39479 D18 2.85977 0.00002 0.00000 0.00004 0.00004 2.85981 D19 -1.56491 -0.00003 0.00000 -0.00130 -0.00130 -1.56621 D20 -1.58819 0.00004 0.00000 -0.00093 -0.00093 -1.58912 D21 -1.13394 -0.00002 0.00000 -0.00122 -0.00122 -1.13516 D22 -0.94424 -0.00017 0.00000 -0.00086 -0.00086 -0.94510 D23 -1.14410 0.00009 0.00000 0.00070 0.00070 -1.14339 D24 1.56522 0.00003 0.00000 0.00130 0.00130 1.56652 D25 -1.12055 0.00002 0.00000 0.00052 0.00052 -1.12003 D26 1.58876 -0.00003 0.00000 0.00112 0.00112 1.58988 D27 -1.57555 0.00009 0.00000 0.00070 0.00070 -1.57484 D28 1.13376 0.00003 0.00000 0.00130 0.00130 1.13507 D29 -3.10641 0.00013 0.00000 0.00187 0.00187 -3.10454 D30 -0.39710 0.00007 0.00000 0.00247 0.00247 -0.39463 D31 0.71333 0.00006 0.00000 0.00029 0.00029 0.71362 D32 -2.86055 0.00000 0.00000 0.00089 0.00089 -2.85965 D33 1.14428 -0.00009 0.00000 -0.00070 -0.00070 1.14358 D34 1.12099 -0.00002 0.00000 -0.00032 -0.00032 1.12067 D35 1.57526 -0.00008 0.00000 -0.00062 -0.00062 1.57464 D36 3.10661 -0.00013 0.00000 -0.00198 -0.00198 3.10463 D37 -0.71429 -0.00004 0.00000 0.00066 0.00066 -0.71363 D38 -1.56508 -0.00003 0.00000 -0.00126 -0.00126 -1.56633 D39 -1.58836 0.00004 0.00000 -0.00088 -0.00088 -1.58924 D40 -1.13409 -0.00002 0.00000 -0.00118 -0.00118 -1.13527 D41 0.39726 -0.00007 0.00000 -0.00254 -0.00254 0.39471 D42 2.85954 0.00002 0.00000 0.00010 0.00010 2.85964 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.004528 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-3.661905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958242 -1.216684 -0.248036 2 6 0 1.429375 0.002796 0.272018 3 1 0 1.318640 -2.142653 0.199422 4 1 0 0.828631 -1.296154 -1.325903 5 6 0 0.953864 1.220323 -0.248598 6 1 0 1.811974 0.003743 1.293258 7 1 0 1.310917 2.147870 0.198208 8 1 0 0.823850 1.298561 -1.326543 9 6 0 -0.953513 -1.220314 0.248105 10 6 0 -1.429341 -0.002695 -0.272018 11 1 0 -1.310401 -2.147705 -0.199217 12 1 0 -0.823425 -1.299201 1.325957 13 6 0 -0.958469 1.216695 0.248469 14 1 0 -1.812061 -0.003312 -1.293212 15 1 0 -1.319103 2.142819 -0.198418 16 1 0 -0.828794 1.295531 1.326413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406965 0.000000 3 H 1.089736 2.149530 0.000000 4 H 1.088536 2.145113 1.811984 0.000000 5 C 2.437010 1.406955 3.412241 2.740242 0.000000 6 H 2.143335 1.090557 2.459038 3.084914 2.143300 7 H 3.412292 2.149610 4.290530 3.796948 1.089709 8 H 2.740017 2.145009 3.796754 2.594719 1.088573 9 C 1.975089 2.678567 2.452705 2.378926 3.137118 10 C 2.678599 2.910027 3.514694 2.807516 2.678803 11 H 2.452738 3.514696 2.659097 2.563205 4.058688 12 H 2.378781 2.807328 2.562994 3.124365 3.462078 13 C 3.137137 2.678788 4.058676 3.462194 1.975882 14 H 3.199881 3.599567 4.075049 2.940368 3.199819 15 H 4.058943 3.514988 5.047894 4.208387 2.453548 16 H 3.461735 2.807533 4.207457 4.061855 2.379955 6 7 8 9 10 6 H 0.000000 7 H 2.459161 0.000000 8 H 3.084850 1.812023 0.000000 9 C 3.199778 4.058915 3.461685 0.000000 10 C 3.599479 3.514976 2.807518 1.406959 0.000000 11 H 4.074977 5.047893 4.207451 1.089735 2.149539 12 H 2.940079 4.208269 4.061728 1.088536 2.145131 13 C 3.199717 2.453513 2.379922 2.437013 1.406961 14 H 4.452359 4.074912 2.940069 2.143328 1.090556 15 H 4.074848 2.659764 2.564700 3.412286 2.149604 16 H 2.939978 2.564701 3.125607 2.740033 2.145001 11 12 13 14 15 11 H 0.000000 12 H 1.811977 0.000000 13 C 3.412253 2.740246 0.000000 14 H 2.459046 3.084927 2.143319 0.000000 15 H 4.290533 3.796961 1.089711 2.459158 0.000000 16 H 3.796758 2.594738 1.088574 3.084841 1.812017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954579 1.218276 0.254184 2 6 0 1.431062 -0.000395 -0.262882 3 1 0 1.316286 2.144862 -0.190935 4 1 0 0.817947 1.297488 1.331202 5 6 0 0.954265 -1.218734 0.254648 6 1 0 1.820184 -0.000664 -1.281654 7 1 0 1.315714 -2.145667 -0.189893 8 1 0 0.817491 -1.297232 1.331738 9 6 0 -0.953968 1.218736 -0.254170 10 6 0 -1.431079 0.000304 0.262865 11 1 0 -1.315255 2.145513 0.190887 12 1 0 -0.817123 1.297882 -1.331166 13 6 0 -0.954855 -1.218278 -0.254636 14 1 0 -1.820321 0.000243 1.281591 15 1 0 -1.316793 -2.145020 0.189909 16 1 0 -0.818159 -1.296855 -1.331731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5140432 4.0560360 2.4550262 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4795823098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556975327 A.U. after 8 cycles Convg = 0.4754D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198205 0.000048507 0.000111550 2 6 0.000204358 0.000068732 -0.000150588 3 1 -0.000152920 -0.000069416 0.000063399 4 1 -0.000010889 -0.000044464 0.000039143 5 6 -0.000125134 -0.000136208 0.000119862 6 1 0.000032218 -0.000003313 -0.000041765 7 1 -0.000160667 0.000077941 0.000083878 8 1 -0.000059291 0.000057995 0.000073155 9 6 0.000205645 0.000045205 -0.000107475 10 6 -0.000205565 0.000070370 0.000150520 11 1 0.000153036 -0.000068714 -0.000065719 12 1 0.000002381 -0.000042656 -0.000038835 13 6 0.000119458 -0.000138349 -0.000119878 14 1 -0.000030022 -0.000002702 0.000040627 15 1 0.000162140 0.000078360 -0.000084050 16 1 0.000063457 0.000058712 -0.000073823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205645 RMS 0.000104674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079773 RMS 0.000038719 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01690 0.00759 0.01692 0.02287 0.02904 Eigenvalues --- 0.03238 0.03679 0.04249 0.05103 0.05152 Eigenvalues --- 0.05374 0.05764 0.06463 0.06590 0.06700 Eigenvalues --- 0.10021 0.10820 0.10859 0.12339 0.13862 Eigenvalues --- 0.13966 0.14233 0.14394 0.14831 0.14915 Eigenvalues --- 0.15120 0.15989 0.18104 0.28368 0.28378 Eigenvalues --- 0.30447 0.30793 0.31771 0.31891 0.32358 Eigenvalues --- 0.33377 0.36499 0.36733 0.41774 0.44778 Eigenvalues --- 0.47450 0.49076 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R5 R16 1 0.36931 -0.35998 0.25670 0.25670 -0.22787 R14 R10 R6 R17 R15 1 -0.22771 0.17550 0.17503 -0.16635 -0.16614 RFO step: Lambda0=1.188462319D-07 Lambda=-9.51880283D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178469 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65878 0.00007 0.00000 0.00049 0.00049 2.65927 R2 2.05930 0.00006 0.00000 -0.00008 -0.00008 2.05922 R3 2.05704 -0.00001 0.00000 -0.00025 -0.00025 2.05679 R4 3.73238 -0.00003 0.00000 -0.00494 -0.00494 3.72744 R5 4.63500 -0.00007 0.00000 -0.00737 -0.00737 4.62763 R6 4.49525 -0.00004 0.00000 -0.00385 -0.00385 4.49140 R7 2.65876 0.00000 0.00000 0.00075 0.00075 2.65951 R8 2.06085 -0.00003 0.00000 -0.00021 -0.00021 2.06065 R9 4.63494 -0.00007 0.00000 -0.00737 -0.00737 4.62757 R10 4.49552 -0.00004 0.00000 -0.00403 -0.00403 4.49149 R11 2.05925 0.00006 0.00000 0.00000 0.00000 2.05925 R12 2.05710 -0.00002 0.00000 -0.00034 -0.00034 2.05676 R13 3.73388 -0.00002 0.00000 -0.00824 -0.00824 3.72564 R14 4.63653 -0.00006 0.00000 -0.00958 -0.00958 4.62696 R15 4.49746 -0.00007 0.00000 -0.00772 -0.00772 4.48974 R16 4.63647 -0.00006 0.00000 -0.00951 -0.00951 4.62696 R17 4.49740 -0.00007 0.00000 -0.00763 -0.00763 4.48977 R18 2.65877 0.00007 0.00000 0.00050 0.00050 2.65927 R19 2.05930 0.00006 0.00000 -0.00008 -0.00008 2.05922 R20 2.05704 -0.00001 0.00000 -0.00024 -0.00024 2.05679 R21 2.65877 0.00000 0.00000 0.00074 0.00074 2.65951 R22 2.06085 -0.00003 0.00000 -0.00020 -0.00020 2.06065 R23 2.05926 0.00006 0.00000 -0.00001 -0.00001 2.05925 R24 2.05711 -0.00002 0.00000 -0.00035 -0.00035 2.05676 A1 2.06459 0.00004 0.00000 0.00057 0.00057 2.06516 A2 2.05913 0.00001 0.00000 -0.00041 -0.00041 2.05872 A3 1.80582 0.00002 0.00000 0.00118 0.00117 1.80699 A4 2.25411 0.00004 0.00000 0.00209 0.00209 2.25620 A5 1.60710 0.00003 0.00000 0.00145 0.00145 1.60854 A6 1.96485 -0.00003 0.00000 -0.00003 -0.00003 1.96482 A7 1.54598 -0.00007 0.00000 -0.00194 -0.00194 1.54404 A8 1.51731 -0.00005 0.00000 -0.00219 -0.00219 1.51511 A9 1.45238 -0.00002 0.00000 -0.00059 -0.00060 1.45179 A10 2.16939 -0.00001 0.00000 0.00053 0.00053 2.16992 A11 0.76828 0.00001 0.00000 0.00095 0.00095 0.76924 A12 2.09451 -0.00001 0.00000 -0.00017 -0.00018 2.09434 A13 2.05371 -0.00001 0.00000 0.00007 0.00007 2.05378 A14 2.05367 0.00000 0.00000 0.00016 0.00016 2.05383 A15 2.06477 0.00003 0.00000 0.00009 0.00009 2.06486 A16 2.05893 0.00003 0.00000 -0.00030 -0.00030 2.05863 A17 1.80537 0.00002 0.00000 0.00175 0.00175 1.80711 A18 2.25350 0.00005 0.00000 0.00286 0.00286 2.25636 A19 1.60642 0.00004 0.00000 0.00175 0.00175 1.60817 A20 1.96490 -0.00003 0.00000 -0.00012 -0.00012 1.96477 A21 1.54592 -0.00008 0.00000 -0.00164 -0.00164 1.54428 A22 1.51795 -0.00006 0.00000 -0.00202 -0.00202 1.51593 A23 1.45311 -0.00005 0.00000 -0.00103 -0.00103 1.45207 A24 2.16952 -0.00003 0.00000 0.00061 0.00061 2.17013 A25 0.76798 0.00001 0.00000 0.00145 0.00145 0.76943 A26 1.80585 0.00002 0.00000 0.00116 0.00115 1.80701 A27 0.76827 0.00001 0.00000 0.00096 0.00097 0.76924 A28 2.25416 0.00004 0.00000 0.00207 0.00207 2.25623 A29 1.54601 -0.00007 0.00000 -0.00194 -0.00194 1.54407 A30 1.45221 -0.00002 0.00000 -0.00048 -0.00048 1.45173 A31 1.60715 0.00003 0.00000 0.00141 0.00141 1.60857 A32 1.51739 -0.00005 0.00000 -0.00222 -0.00222 1.51516 A33 2.16919 0.00000 0.00000 0.00067 0.00067 2.16986 A34 2.06461 0.00004 0.00000 0.00054 0.00054 2.06515 A35 2.05916 0.00001 0.00000 -0.00043 -0.00043 2.05873 A36 1.96484 -0.00003 0.00000 -0.00003 -0.00003 1.96481 A37 2.09452 -0.00001 0.00000 -0.00017 -0.00017 2.09434 A38 2.05371 -0.00001 0.00000 0.00006 0.00006 2.05377 A39 2.05370 0.00000 0.00000 0.00012 0.00013 2.05382 A40 1.80538 0.00002 0.00000 0.00175 0.00175 1.80712 A41 0.76799 0.00001 0.00000 0.00143 0.00143 0.76942 A42 2.25352 0.00005 0.00000 0.00285 0.00285 2.25637 A43 1.54595 -0.00008 0.00000 -0.00167 -0.00167 1.54428 A44 1.45314 -0.00005 0.00000 -0.00108 -0.00108 1.45206 A45 1.60643 0.00003 0.00000 0.00175 0.00175 1.60818 A46 1.51798 -0.00006 0.00000 -0.00204 -0.00204 1.51594 A47 2.16957 -0.00003 0.00000 0.00054 0.00055 2.17011 A48 2.06475 0.00003 0.00000 0.00011 0.00011 2.06486 A49 2.05891 0.00003 0.00000 -0.00027 -0.00027 2.05864 A50 1.96488 -0.00003 0.00000 -0.00011 -0.00011 1.96477 D1 -3.10450 0.00006 0.00000 0.00416 0.00416 -3.10035 D2 -0.39466 0.00003 0.00000 0.00433 0.00433 -0.39033 D3 0.71373 0.00005 0.00000 0.00397 0.00397 0.71770 D4 -2.85961 0.00001 0.00000 0.00414 0.00414 -2.85547 D5 -1.14344 0.00004 0.00000 0.00304 0.00304 -1.14040 D6 1.56640 0.00000 0.00000 0.00321 0.00321 1.56961 D7 -1.12011 0.00003 0.00000 0.00366 0.00366 -1.11645 D8 1.58973 0.00000 0.00000 0.00383 0.00383 1.59356 D9 -1.57493 0.00003 0.00000 0.00245 0.00245 -1.57248 D10 1.13491 -0.00001 0.00000 0.00262 0.00262 1.13753 D11 0.94439 -0.00002 0.00000 -0.00127 -0.00127 0.94311 D12 3.10464 -0.00008 0.00000 -0.00301 -0.00301 3.10163 D13 -0.71353 -0.00004 0.00000 -0.00356 -0.00356 -0.71708 D14 1.14364 -0.00004 0.00000 -0.00265 -0.00265 1.14099 D15 1.12073 -0.00003 0.00000 -0.00320 -0.00320 1.11753 D16 1.57469 -0.00003 0.00000 -0.00166 -0.00166 1.57304 D17 0.39479 -0.00004 0.00000 -0.00316 -0.00316 0.39163 D18 2.85981 0.00000 0.00000 -0.00371 -0.00371 2.85610 D19 -1.56621 -0.00001 0.00000 -0.00280 -0.00280 -1.56901 D20 -1.58912 0.00000 0.00000 -0.00335 -0.00335 -1.59247 D21 -1.13516 0.00001 0.00000 -0.00181 -0.00181 -1.13697 D22 -0.94510 0.00001 0.00000 0.00107 0.00107 -0.94403 D23 -1.14339 0.00004 0.00000 0.00303 0.00303 -1.14036 D24 1.56652 0.00000 0.00000 0.00308 0.00308 1.56960 D25 -1.12003 0.00003 0.00000 0.00363 0.00363 -1.11640 D26 1.58988 0.00000 0.00000 0.00368 0.00368 1.59356 D27 -1.57484 0.00003 0.00000 0.00242 0.00241 -1.57243 D28 1.13507 -0.00001 0.00000 0.00247 0.00247 1.13754 D29 -3.10454 0.00006 0.00000 0.00417 0.00417 -3.10037 D30 -0.39463 0.00003 0.00000 0.00423 0.00423 -0.39040 D31 0.71362 0.00005 0.00000 0.00407 0.00407 0.71769 D32 -2.85965 0.00001 0.00000 0.00412 0.00412 -2.85553 D33 1.14358 -0.00004 0.00000 -0.00263 -0.00263 1.14095 D34 1.12067 -0.00003 0.00000 -0.00318 -0.00318 1.11750 D35 1.57464 -0.00003 0.00000 -0.00165 -0.00165 1.57299 D36 3.10463 -0.00008 0.00000 -0.00303 -0.00303 3.10160 D37 -0.71363 -0.00004 0.00000 -0.00348 -0.00348 -0.71711 D38 -1.56633 -0.00001 0.00000 -0.00267 -0.00267 -1.56900 D39 -1.58924 0.00000 0.00000 -0.00321 -0.00322 -1.59246 D40 -1.13527 0.00001 0.00000 -0.00169 -0.00169 -1.13696 D41 0.39471 -0.00004 0.00000 -0.00307 -0.00307 0.39164 D42 2.85964 0.00000 0.00000 -0.00352 -0.00352 2.85612 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006516 0.001800 NO RMS Displacement 0.001785 0.001200 NO Predicted change in Energy=-4.701091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957099 -1.216916 -0.247228 2 6 0 1.429366 0.002846 0.271830 3 1 0 1.315560 -2.143063 0.201309 4 1 0 0.828376 -1.297088 -1.325017 5 6 0 0.951845 1.220530 -0.247646 6 1 0 1.814822 0.003797 1.291879 7 1 0 1.307469 2.148208 0.200023 8 1 0 0.822255 1.299533 -1.325402 9 6 0 -0.952372 -1.220563 0.247314 10 6 0 -1.429337 -0.002664 -0.271826 11 1 0 -1.307312 -2.148113 -0.201123 12 1 0 -0.823285 -1.300158 1.325104 13 6 0 -0.956478 1.216892 0.247526 14 1 0 -1.814790 -0.003281 -1.291876 15 1 0 -1.315658 2.143154 -0.200236 16 1 0 -0.827175 1.296507 1.325271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407223 0.000000 3 H 1.089691 2.150082 0.000000 4 H 1.088405 2.144980 1.811820 0.000000 5 C 2.437452 1.407350 3.412859 2.741235 0.000000 6 H 2.143520 1.090448 2.459190 3.084399 2.143666 7 H 3.412748 2.150021 4.291278 3.798070 1.089707 8 H 2.741014 2.145025 3.798113 2.596628 1.088391 9 C 1.972476 2.677686 2.448803 2.376793 3.135276 10 C 2.677703 2.909944 3.512780 2.807492 2.677091 11 H 2.448839 3.512793 2.653570 2.559013 4.056317 12 H 2.376747 2.807426 2.558918 3.122681 3.460996 13 C 3.135280 2.677079 4.056303 3.461025 1.971524 14 H 3.201183 3.601356 4.075213 2.943019 3.200374 15 H 4.056810 3.512680 5.045414 4.206813 2.448479 16 H 3.460301 2.806291 4.205383 4.060986 2.375868 6 7 8 9 10 6 H 0.000000 7 H 2.459279 0.000000 8 H 3.084523 1.811796 0.000000 9 C 3.201177 4.056812 3.460292 0.000000 10 C 3.601359 3.512691 2.806316 1.407224 0.000000 11 H 4.075229 5.045431 4.205393 1.089692 2.150079 12 H 2.942960 4.206797 4.060958 1.088407 2.144988 13 C 3.200372 2.448481 2.375884 2.437458 1.407352 14 H 4.455325 4.074698 2.941506 2.143513 1.090448 15 H 4.074698 2.653493 2.558978 3.412751 2.150019 16 H 2.941490 2.558960 3.121970 2.741041 2.145032 11 12 13 14 15 11 H 0.000000 12 H 1.811816 0.000000 13 C 3.412863 2.741251 0.000000 14 H 2.459184 3.084405 2.143660 0.000000 15 H 4.291275 3.798090 1.089707 2.459267 0.000000 16 H 3.798133 2.596668 1.088390 3.084524 1.811794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952933 1.218731 0.254220 2 6 0 1.431288 -0.000107 -0.261422 3 1 0 1.312885 2.145578 -0.191668 4 1 0 0.816214 1.298611 1.331045 5 6 0 0.952318 -1.218720 0.254528 6 1 0 1.824162 -0.000280 -1.278637 7 1 0 1.312957 -2.145700 -0.190567 8 1 0 0.815036 -1.298017 1.331310 9 6 0 -0.952890 1.218763 -0.254211 10 6 0 -1.431303 -0.000064 0.261407 11 1 0 -1.312852 2.145617 0.191657 12 1 0 -0.816112 1.298650 -1.331030 13 6 0 -0.952353 -1.218695 -0.254524 14 1 0 -1.824172 -0.000226 1.278624 15 1 0 -1.313018 -2.145659 0.190584 16 1 0 -0.815055 -1.298017 -1.331302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5138294 4.0626556 2.4564999 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5403507147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556980643 A.U. after 8 cycles Convg = 0.8361D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109587 0.000274363 0.000150116 2 6 0.000247514 -0.000052416 -0.000164643 3 1 0.000046104 -0.000046391 0.000027180 4 1 -0.000050811 -0.000084316 -0.000055962 5 6 -0.000203927 -0.000242606 0.000147596 6 1 -0.000078431 0.000008785 0.000070844 7 1 0.000015082 0.000052401 0.000025757 8 1 0.000008125 0.000089133 -0.000078122 9 6 0.000108051 0.000274967 -0.000146933 10 6 -0.000243145 -0.000052803 0.000162332 11 1 -0.000043774 -0.000046619 -0.000028360 12 1 0.000047962 -0.000083261 0.000055166 13 6 0.000205514 -0.000241511 -0.000147786 14 1 0.000076594 0.000008981 -0.000070273 15 1 -0.000015754 0.000052640 -0.000025602 16 1 -0.000009518 0.000088653 0.000078688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274967 RMS 0.000123778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117070 RMS 0.000036907 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01758 0.00405 0.01244 0.02287 0.02825 Eigenvalues --- 0.03233 0.03732 0.04288 0.05102 0.05141 Eigenvalues --- 0.05372 0.05760 0.06464 0.06586 0.06698 Eigenvalues --- 0.10022 0.10800 0.10840 0.12280 0.13860 Eigenvalues --- 0.13961 0.14230 0.14371 0.14827 0.14907 Eigenvalues --- 0.15118 0.16121 0.18098 0.28355 0.28366 Eigenvalues --- 0.30438 0.30790 0.31587 0.31898 0.32361 Eigenvalues --- 0.33430 0.36499 0.36763 0.41780 0.44776 Eigenvalues --- 0.47450 0.49357 Eigenvectors required to have negative eigenvalues: R4 R13 R5 R9 R16 1 0.37542 -0.35471 0.24973 0.24972 -0.23536 R14 R10 R6 R17 R15 1 -0.23535 0.17302 0.17288 -0.17235 -0.17229 RFO step: Lambda0=8.201361648D-08 Lambda=-3.93975636D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097171 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65927 -0.00012 0.00000 0.00061 0.00061 2.65988 R2 2.05922 0.00004 0.00000 0.00028 0.00028 2.05949 R3 2.05679 0.00008 0.00000 0.00032 0.00032 2.05710 R4 3.72744 -0.00003 0.00000 -0.00882 -0.00882 3.71862 R5 4.62763 0.00002 0.00000 -0.00575 -0.00575 4.62188 R6 4.49140 -0.00003 0.00000 -0.00491 -0.00491 4.48649 R7 2.65951 -0.00007 0.00000 0.00055 0.00055 2.66005 R8 2.06065 0.00004 0.00000 0.00006 0.00006 2.06071 R9 4.62757 0.00002 0.00000 -0.00572 -0.00572 4.62185 R10 4.49149 -0.00003 0.00000 -0.00500 -0.00499 4.48649 R11 2.05925 0.00005 0.00000 0.00029 0.00029 2.05953 R12 2.05676 0.00008 0.00000 0.00029 0.00029 2.05705 R13 3.72564 -0.00005 0.00000 -0.00796 -0.00796 3.71768 R14 4.62696 0.00000 0.00000 -0.00533 -0.00533 4.62163 R15 4.48974 -0.00001 0.00000 -0.00425 -0.00425 4.48549 R16 4.62696 0.00000 0.00000 -0.00532 -0.00532 4.62164 R17 4.48977 -0.00001 0.00000 -0.00423 -0.00423 4.48554 R18 2.65927 -0.00012 0.00000 0.00062 0.00062 2.65989 R19 2.05922 0.00004 0.00000 0.00028 0.00028 2.05950 R20 2.05679 0.00007 0.00000 0.00031 0.00031 2.05711 R21 2.65951 -0.00007 0.00000 0.00054 0.00054 2.66005 R22 2.06065 0.00004 0.00000 0.00006 0.00006 2.06071 R23 2.05925 0.00005 0.00000 0.00028 0.00028 2.05953 R24 2.05676 0.00008 0.00000 0.00029 0.00029 2.05705 A1 2.06516 -0.00003 0.00000 -0.00119 -0.00119 2.06397 A2 2.05872 0.00007 0.00000 -0.00042 -0.00043 2.05829 A3 1.80699 0.00002 0.00000 0.00171 0.00171 1.80870 A4 2.25620 0.00003 0.00000 0.00223 0.00223 2.25843 A5 1.60854 0.00002 0.00000 0.00179 0.00179 1.61034 A6 1.96482 -0.00004 0.00000 -0.00133 -0.00133 1.96348 A7 1.54404 0.00001 0.00000 0.00111 0.00111 1.54514 A8 1.51511 -0.00002 0.00000 0.00043 0.00043 1.51554 A9 1.45179 -0.00005 0.00000 0.00075 0.00075 1.45253 A10 2.16992 -0.00001 0.00000 0.00195 0.00195 2.17188 A11 0.76924 0.00001 0.00000 0.00071 0.00071 0.76995 A12 2.09434 -0.00004 0.00000 -0.00080 -0.00080 2.09353 A13 2.05378 0.00002 0.00000 -0.00034 -0.00034 2.05344 A14 2.05383 0.00001 0.00000 -0.00040 -0.00040 2.05343 A15 2.06486 -0.00002 0.00000 -0.00102 -0.00102 2.06384 A16 2.05863 0.00006 0.00000 -0.00040 -0.00041 2.05822 A17 1.80711 0.00002 0.00000 0.00161 0.00161 1.80872 A18 2.25636 0.00004 0.00000 0.00210 0.00210 2.25847 A19 1.60817 0.00003 0.00000 0.00185 0.00185 1.61003 A20 1.96477 -0.00005 0.00000 -0.00131 -0.00131 1.96347 A21 1.54428 0.00000 0.00000 0.00098 0.00098 1.54526 A22 1.51593 -0.00003 0.00000 0.00016 0.00016 1.51610 A23 1.45207 -0.00003 0.00000 0.00067 0.00067 1.45275 A24 2.17013 0.00001 0.00000 0.00186 0.00186 2.17199 A25 0.76943 0.00001 0.00000 0.00062 0.00062 0.77005 A26 1.80701 0.00002 0.00000 0.00170 0.00170 1.80870 A27 0.76924 0.00001 0.00000 0.00071 0.00071 0.76995 A28 2.25623 0.00003 0.00000 0.00221 0.00221 2.25844 A29 1.54407 0.00001 0.00000 0.00109 0.00109 1.54516 A30 1.45173 -0.00005 0.00000 0.00080 0.00080 1.45253 A31 1.60857 0.00002 0.00000 0.00177 0.00177 1.61034 A32 1.51516 -0.00002 0.00000 0.00040 0.00040 1.51556 A33 2.16986 -0.00001 0.00000 0.00202 0.00202 2.17188 A34 2.06515 -0.00003 0.00000 -0.00119 -0.00119 2.06397 A35 2.05873 0.00007 0.00000 -0.00043 -0.00044 2.05829 A36 1.96481 -0.00004 0.00000 -0.00133 -0.00133 1.96347 A37 2.09434 -0.00004 0.00000 -0.00080 -0.00081 2.09354 A38 2.05377 0.00002 0.00000 -0.00033 -0.00033 2.05344 A39 2.05382 0.00001 0.00000 -0.00040 -0.00040 2.05342 A40 1.80712 0.00002 0.00000 0.00161 0.00161 1.80874 A41 0.76942 0.00001 0.00000 0.00062 0.00062 0.77004 A42 2.25637 0.00003 0.00000 0.00210 0.00210 2.25848 A43 1.54428 0.00000 0.00000 0.00097 0.00097 1.54525 A44 1.45206 -0.00003 0.00000 0.00067 0.00067 1.45272 A45 1.60818 0.00003 0.00000 0.00186 0.00186 1.61004 A46 1.51594 -0.00003 0.00000 0.00016 0.00016 1.51610 A47 2.17011 0.00001 0.00000 0.00185 0.00185 2.17196 A48 2.06486 -0.00002 0.00000 -0.00102 -0.00102 2.06384 A49 2.05864 0.00006 0.00000 -0.00040 -0.00041 2.05823 A50 1.96477 -0.00005 0.00000 -0.00130 -0.00131 1.96347 D1 -3.10035 0.00001 0.00000 0.00065 0.00065 -3.09969 D2 -0.39033 -0.00003 0.00000 -0.00330 -0.00330 -0.39363 D3 0.71770 0.00003 0.00000 0.00562 0.00562 0.72332 D4 -2.85547 0.00000 0.00000 0.00167 0.00167 -2.85381 D5 -1.14040 0.00002 0.00000 0.00282 0.00281 -1.13758 D6 1.56961 -0.00001 0.00000 -0.00114 -0.00114 1.56847 D7 -1.11645 0.00002 0.00000 0.00320 0.00320 -1.11325 D8 1.59356 -0.00002 0.00000 -0.00075 -0.00075 1.59281 D9 -1.57248 0.00000 0.00000 0.00209 0.00209 -1.57039 D10 1.13753 -0.00004 0.00000 -0.00187 -0.00187 1.13567 D11 0.94311 0.00003 0.00000 -0.00050 -0.00050 0.94261 D12 3.10163 -0.00001 0.00000 -0.00116 -0.00116 3.10048 D13 -0.71708 -0.00006 0.00000 -0.00580 -0.00580 -0.72288 D14 1.14099 -0.00002 0.00000 -0.00304 -0.00304 1.13795 D15 1.11753 -0.00002 0.00000 -0.00356 -0.00356 1.11397 D16 1.57304 0.00001 0.00000 -0.00232 -0.00232 1.57071 D17 0.39163 0.00003 0.00000 0.00278 0.00278 0.39442 D18 2.85610 -0.00002 0.00000 -0.00185 -0.00185 2.85425 D19 -1.56901 0.00001 0.00000 0.00090 0.00090 -1.56811 D20 -1.59247 0.00001 0.00000 0.00038 0.00038 -1.59209 D21 -1.13697 0.00004 0.00000 0.00162 0.00162 -1.13535 D22 -0.94403 -0.00002 0.00000 0.00081 0.00081 -0.94322 D23 -1.14036 0.00002 0.00000 0.00280 0.00279 -1.13757 D24 1.56960 -0.00001 0.00000 -0.00115 -0.00115 1.56845 D25 -1.11640 0.00002 0.00000 0.00317 0.00317 -1.11323 D26 1.59356 -0.00002 0.00000 -0.00078 -0.00078 1.59279 D27 -1.57243 -0.00001 0.00000 0.00206 0.00206 -1.57037 D28 1.13754 -0.00004 0.00000 -0.00189 -0.00189 1.13565 D29 -3.10037 0.00001 0.00000 0.00067 0.00067 -3.09970 D30 -0.39040 -0.00003 0.00000 -0.00328 -0.00327 -0.39368 D31 0.71769 0.00003 0.00000 0.00565 0.00565 0.72334 D32 -2.85553 0.00000 0.00000 0.00170 0.00170 -2.85383 D33 1.14095 -0.00002 0.00000 -0.00301 -0.00301 1.13794 D34 1.11750 -0.00002 0.00000 -0.00354 -0.00354 1.11396 D35 1.57299 0.00001 0.00000 -0.00230 -0.00229 1.57070 D36 3.10160 -0.00001 0.00000 -0.00113 -0.00113 3.10046 D37 -0.71711 -0.00006 0.00000 -0.00576 -0.00576 -0.72287 D38 -1.56900 0.00001 0.00000 0.00092 0.00092 -1.56808 D39 -1.59246 0.00001 0.00000 0.00040 0.00040 -1.59206 D40 -1.13696 0.00004 0.00000 0.00164 0.00164 -1.13533 D41 0.39164 0.00003 0.00000 0.00280 0.00280 0.39444 D42 2.85612 -0.00002 0.00000 -0.00182 -0.00182 2.85430 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004303 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-1.930952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954822 -1.216904 -0.246696 2 6 0 1.429353 0.002800 0.271315 3 1 0 1.314702 -2.142756 0.201668 4 1 0 0.827750 -1.298037 -1.324778 5 6 0 0.949827 1.220509 -0.247037 6 1 0 1.814596 0.003718 1.291479 7 1 0 1.306592 2.147890 0.200708 8 1 0 0.822052 1.300636 -1.325083 9 6 0 -0.950098 -1.220545 0.246793 10 6 0 -1.429315 -0.002715 -0.271320 11 1 0 -1.306435 -2.147808 -0.201486 12 1 0 -0.822715 -1.301101 1.324882 13 6 0 -0.954460 1.216871 0.246914 14 1 0 -1.814539 -0.003365 -1.291492 15 1 0 -1.314780 2.142836 -0.200913 16 1 0 -0.826965 1.297590 1.324950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407549 0.000000 3 H 1.089837 2.149746 0.000000 4 H 1.088572 2.145138 1.811273 0.000000 5 C 2.437418 1.407640 3.412627 2.742171 0.000000 6 H 2.143622 1.090480 2.458645 3.084353 2.143697 7 H 3.412587 2.149759 4.290653 3.798790 1.089858 8 H 2.741998 2.145153 3.798766 2.598679 1.088546 9 C 1.967808 2.675624 2.445778 2.374149 3.132463 10 C 2.675626 2.909720 3.511855 2.807486 2.675292 11 H 2.445795 3.511865 2.651965 2.557077 4.054424 12 H 2.374150 2.807485 2.557058 3.121657 3.459964 13 C 3.132455 2.675281 4.054410 3.459950 1.967310 14 H 3.199005 3.600727 4.074146 2.942613 3.198511 15 H 4.054756 3.511840 5.044060 4.206318 2.445661 16 H 3.459411 2.806706 4.205292 4.061579 2.373620 6 7 8 9 10 6 H 0.000000 7 H 2.458724 0.000000 8 H 3.084403 1.811259 0.000000 9 C 3.199019 4.054766 3.459431 0.000000 10 C 3.600742 3.511852 2.806741 1.407551 0.000000 11 H 4.074168 5.044075 4.205317 1.089838 2.149744 12 H 2.942631 4.206335 4.061602 1.088573 2.145141 13 C 3.198519 2.445667 2.373644 2.437420 1.407639 14 H 4.454482 4.073821 2.941625 2.143620 1.090481 15 H 4.073825 2.651965 2.557169 3.412589 2.149759 16 H 2.941610 2.557146 3.121208 2.742004 2.145157 11 12 13 14 15 11 H 0.000000 12 H 1.811270 0.000000 13 C 3.412626 2.742180 0.000000 14 H 2.458642 3.084355 2.143690 0.000000 15 H 4.290652 3.798799 1.089858 2.458719 0.000000 16 H 3.798772 2.598694 1.088545 3.084405 1.811259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950395 1.218826 0.254071 2 6 0 1.431379 0.000114 -0.260311 3 1 0 1.311831 2.145429 -0.191482 4 1 0 0.814863 1.299650 1.331145 5 6 0 0.950356 -1.218592 0.254297 6 1 0 1.824465 0.000027 -1.277479 7 1 0 1.312443 -2.145224 -0.190717 8 1 0 0.814450 -1.299029 1.331326 9 6 0 -0.950674 1.218615 -0.254067 10 6 0 -1.431386 -0.000212 0.260305 11 1 0 -1.312337 2.145130 0.191484 12 1 0 -0.815161 1.299479 -1.331141 13 6 0 -0.950076 -1.218806 -0.254297 14 1 0 -1.824451 -0.000393 1.277481 15 1 0 -1.311947 -2.145522 0.190715 16 1 0 -0.814123 -1.299215 -1.331321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146602 4.0703641 2.4589932 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6186669131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 134029 trying DSYEV. SCF Done: E(RB3LYP) = -234.556982616 A.U. after 8 cycles Convg = 0.2819D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053225 0.000109433 0.000002339 2 6 0.000055705 -0.000010283 -0.000035580 3 1 -0.000003840 -0.000017228 0.000021716 4 1 -0.000063950 -0.000038057 0.000003504 5 6 0.000007403 -0.000103516 0.000014847 6 1 -0.000052734 0.000003050 0.000044817 7 1 -0.000025162 0.000012175 0.000020215 8 1 -0.000030279 0.000043476 -0.000021252 9 6 -0.000055006 0.000109886 -0.000001500 10 6 -0.000052836 -0.000011156 0.000034110 11 1 0.000005254 -0.000017155 -0.000022259 12 1 0.000063952 -0.000037309 -0.000003904 13 6 -0.000005905 -0.000102310 -0.000014342 14 1 0.000051313 0.000003100 -0.000044163 15 1 0.000024631 0.000012491 -0.000020188 16 1 0.000028228 0.000043405 0.000021642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109886 RMS 0.000043536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046327 RMS 0.000017017 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01763 0.00424 0.01355 0.02288 0.02803 Eigenvalues --- 0.03232 0.03716 0.04233 0.05094 0.05126 Eigenvalues --- 0.05374 0.05766 0.06472 0.06597 0.06702 Eigenvalues --- 0.10011 0.10779 0.10819 0.12278 0.13831 Eigenvalues --- 0.13946 0.14211 0.14328 0.14817 0.14893 Eigenvalues --- 0.15108 0.16181 0.18098 0.28329 0.28339 Eigenvalues --- 0.30424 0.30769 0.31557 0.31889 0.32349 Eigenvalues --- 0.33397 0.36499 0.36738 0.41792 0.44770 Eigenvalues --- 0.47450 0.49521 Eigenvectors required to have negative eigenvalues: R13 R4 R9 R5 R16 1 -0.36548 0.36539 0.24373 0.24371 -0.24176 R14 R17 R15 R10 R6 1 -0.24175 -0.17853 -0.17848 0.16770 0.16766 RFO step: Lambda0=2.927493565D-08 Lambda=-3.16135454D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018266 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65988 -0.00005 0.00000 0.00003 0.00003 2.65992 R2 2.05949 0.00001 0.00000 0.00004 0.00004 2.05953 R3 2.05710 0.00002 0.00000 0.00003 0.00003 2.05713 R4 3.71862 0.00001 0.00000 -0.00074 -0.00074 3.71787 R5 4.62188 0.00001 0.00000 -0.00081 -0.00081 4.62107 R6 4.48649 -0.00002 0.00000 -0.00087 -0.00087 4.48562 R7 2.66005 -0.00004 0.00000 -0.00015 -0.00015 2.65991 R8 2.06071 0.00002 0.00000 0.00005 0.00005 2.06076 R9 4.62185 0.00001 0.00000 -0.00080 -0.00080 4.62105 R10 4.48649 -0.00002 0.00000 -0.00088 -0.00088 4.48561 R11 2.05953 0.00001 0.00000 0.00001 0.00001 2.05954 R12 2.05705 0.00003 0.00000 0.00005 0.00005 2.05710 R13 3.71768 0.00000 0.00000 0.00022 0.00022 3.71790 R14 4.62163 -0.00001 0.00000 -0.00032 -0.00032 4.62131 R15 4.48549 -0.00001 0.00000 -0.00012 -0.00012 4.48537 R16 4.62164 -0.00001 0.00000 -0.00032 -0.00032 4.62132 R17 4.48554 -0.00001 0.00000 -0.00013 -0.00013 4.48541 R18 2.65989 -0.00005 0.00000 0.00003 0.00003 2.65992 R19 2.05950 0.00001 0.00000 0.00004 0.00004 2.05953 R20 2.05711 0.00002 0.00000 0.00003 0.00003 2.05714 R21 2.66005 -0.00004 0.00000 -0.00015 -0.00015 2.65990 R22 2.06071 0.00002 0.00000 0.00005 0.00005 2.06076 R23 2.05953 0.00001 0.00000 0.00001 0.00001 2.05954 R24 2.05705 0.00003 0.00000 0.00005 0.00005 2.05710 A1 2.06397 -0.00001 0.00000 -0.00011 -0.00011 2.06386 A2 2.05829 0.00004 0.00000 0.00021 0.00021 2.05851 A3 1.80870 0.00000 0.00000 0.00020 0.00020 1.80890 A4 2.25843 0.00000 0.00000 0.00030 0.00030 2.25873 A5 1.61034 0.00001 0.00000 0.00021 0.00021 1.61055 A6 1.96348 -0.00001 0.00000 -0.00008 -0.00008 1.96340 A7 1.54514 0.00000 0.00000 -0.00009 -0.00009 1.54505 A8 1.51554 -0.00002 0.00000 -0.00027 -0.00027 1.51528 A9 1.45253 -0.00004 0.00000 -0.00030 -0.00030 1.45224 A10 2.17188 -0.00002 0.00000 -0.00006 -0.00006 2.17181 A11 0.76995 0.00000 0.00000 0.00014 0.00014 0.77009 A12 2.09353 -0.00001 0.00000 -0.00008 -0.00008 2.09345 A13 2.05344 0.00000 0.00000 -0.00006 -0.00006 2.05338 A14 2.05343 0.00000 0.00000 -0.00006 -0.00006 2.05338 A15 2.06384 -0.00001 0.00000 0.00005 0.00005 2.06389 A16 2.05822 0.00004 0.00000 0.00029 0.00029 2.05851 A17 1.80872 0.00000 0.00000 0.00005 0.00005 1.80877 A18 2.25847 0.00001 0.00000 0.00012 0.00012 2.25858 A19 1.61003 0.00001 0.00000 0.00015 0.00015 1.61018 A20 1.96347 -0.00002 0.00000 -0.00004 -0.00004 1.96343 A21 1.54526 -0.00001 0.00000 -0.00027 -0.00027 1.54498 A22 1.51610 -0.00003 0.00000 -0.00046 -0.00046 1.51563 A23 1.45275 -0.00003 0.00000 -0.00037 -0.00037 1.45238 A24 2.17199 -0.00001 0.00000 -0.00022 -0.00022 2.17178 A25 0.77005 0.00000 0.00000 0.00004 0.00004 0.77009 A26 1.80870 0.00000 0.00000 0.00020 0.00020 1.80890 A27 0.76995 0.00000 0.00000 0.00014 0.00014 0.77009 A28 2.25844 0.00000 0.00000 0.00030 0.00030 2.25873 A29 1.54516 0.00000 0.00000 -0.00010 -0.00010 1.54506 A30 1.45253 -0.00004 0.00000 -0.00029 -0.00029 1.45224 A31 1.61034 0.00001 0.00000 0.00021 0.00021 1.61055 A32 1.51556 -0.00002 0.00000 -0.00027 -0.00027 1.51529 A33 2.17188 -0.00002 0.00000 -0.00005 -0.00005 2.17182 A34 2.06397 -0.00001 0.00000 -0.00011 -0.00011 2.06386 A35 2.05829 0.00004 0.00000 0.00021 0.00021 2.05850 A36 1.96347 -0.00001 0.00000 -0.00008 -0.00008 1.96339 A37 2.09354 -0.00001 0.00000 -0.00008 -0.00008 2.09345 A38 2.05344 0.00000 0.00000 -0.00006 -0.00006 2.05337 A39 2.05342 0.00000 0.00000 -0.00005 -0.00005 2.05337 A40 1.80874 0.00000 0.00000 0.00005 0.00005 1.80878 A41 0.77004 0.00000 0.00000 0.00004 0.00004 0.77008 A42 2.25848 0.00001 0.00000 0.00011 0.00011 2.25859 A43 1.54525 -0.00001 0.00000 -0.00027 -0.00027 1.54498 A44 1.45272 -0.00003 0.00000 -0.00037 -0.00037 1.45236 A45 1.61004 0.00001 0.00000 0.00015 0.00015 1.61019 A46 1.51610 -0.00003 0.00000 -0.00046 -0.00046 1.51563 A47 2.17196 -0.00001 0.00000 -0.00021 -0.00021 2.17175 A48 2.06384 -0.00001 0.00000 0.00005 0.00005 2.06389 A49 2.05823 0.00004 0.00000 0.00029 0.00029 2.05852 A50 1.96347 -0.00002 0.00000 -0.00004 -0.00004 1.96343 D1 -3.09969 0.00001 0.00000 0.00017 0.00017 -3.09952 D2 -0.39363 0.00000 0.00000 -0.00034 -0.00034 -0.39398 D3 0.72332 -0.00001 0.00000 0.00018 0.00018 0.72350 D4 -2.85381 -0.00002 0.00000 -0.00034 -0.00034 -2.85415 D5 -1.13758 0.00000 0.00000 0.00014 0.00014 -1.13745 D6 1.56847 -0.00001 0.00000 -0.00038 -0.00038 1.56809 D7 -1.11325 0.00000 0.00000 0.00019 0.00019 -1.11306 D8 1.59281 -0.00001 0.00000 -0.00033 -0.00033 1.59248 D9 -1.57039 -0.00001 0.00000 -0.00001 -0.00001 -1.57040 D10 1.13567 -0.00002 0.00000 -0.00053 -0.00053 1.13514 D11 0.94261 0.00001 0.00000 0.00002 0.00002 0.94263 D12 3.10048 -0.00001 0.00000 -0.00062 -0.00062 3.09986 D13 -0.72288 -0.00001 0.00000 -0.00017 -0.00017 -0.72305 D14 1.13795 0.00000 0.00000 -0.00027 -0.00027 1.13768 D15 1.11397 0.00000 0.00000 -0.00035 -0.00035 1.11362 D16 1.57071 0.00001 0.00000 -0.00017 -0.00017 1.57054 D17 0.39442 0.00000 0.00000 -0.00010 -0.00010 0.39432 D18 2.85425 0.00001 0.00000 0.00035 0.00035 2.85460 D19 -1.56811 0.00001 0.00000 0.00024 0.00024 -1.56786 D20 -1.59209 0.00001 0.00000 0.00017 0.00017 -1.59192 D21 -1.13535 0.00002 0.00000 0.00034 0.00034 -1.13500 D22 -0.94322 -0.00001 0.00000 0.00006 0.00006 -0.94316 D23 -1.13757 0.00000 0.00000 0.00013 0.00013 -1.13744 D24 1.56845 -0.00001 0.00000 -0.00038 -0.00038 1.56807 D25 -1.11323 0.00000 0.00000 0.00018 0.00018 -1.11305 D26 1.59279 -0.00001 0.00000 -0.00033 -0.00033 1.59246 D27 -1.57037 -0.00001 0.00000 -0.00002 -0.00002 -1.57040 D28 1.13565 -0.00002 0.00000 -0.00053 -0.00053 1.13511 D29 -3.09970 0.00001 0.00000 0.00017 0.00017 -3.09952 D30 -0.39368 0.00000 0.00000 -0.00033 -0.00033 -0.39401 D31 0.72334 -0.00001 0.00000 0.00018 0.00018 0.72352 D32 -2.85383 -0.00002 0.00000 -0.00033 -0.00033 -2.85416 D33 1.13794 0.00000 0.00000 -0.00027 -0.00027 1.13767 D34 1.11396 0.00000 0.00000 -0.00034 -0.00034 1.11361 D35 1.57070 0.00001 0.00000 -0.00017 -0.00017 1.57053 D36 3.10046 -0.00001 0.00000 -0.00061 -0.00061 3.09985 D37 -0.72287 -0.00001 0.00000 -0.00017 -0.00017 -0.72303 D38 -1.56808 0.00001 0.00000 0.00024 0.00024 -1.56784 D39 -1.59206 0.00001 0.00000 0.00017 0.00017 -1.59190 D40 -1.13533 0.00002 0.00000 0.00034 0.00034 -1.13498 D41 0.39444 0.00000 0.00000 -0.00010 -0.00010 0.39434 D42 2.85430 0.00001 0.00000 0.00034 0.00034 2.85464 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.434278D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9678 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4458 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3742 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4076 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4458 -DE/DX = 0.0 ! ! R10 R(4,9) 2.3741 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0885 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9673 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4457 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4457 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0898 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,13) 1.4076 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2569 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9315 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.631 -DE/DX = 0.0 ! ! A4 A(2,1,11) 129.3986 -DE/DX = 0.0 ! ! A5 A(2,1,12) 92.2654 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.4992 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5302 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.8342 -DE/DX = 0.0 ! ! A9 A(4,1,11) 83.2241 -DE/DX = 0.0 ! ! A10 A(4,1,12) 124.4393 -DE/DX = 0.0 ! ! A11 A(11,1,12) 44.1146 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.9507 -DE/DX = 0.0 ! ! A13 A(1,2,6) 117.6535 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.653 -DE/DX = 0.0 ! ! A15 A(2,5,7) 118.2491 -DE/DX = 0.0 ! ! A16 A(2,5,8) 117.9275 -DE/DX = 0.0 ! ! A17 A(2,5,13) 103.6322 -DE/DX = 0.0 ! ! A18 A(2,5,15) 129.4006 -DE/DX = 0.0 ! ! A19 A(2,5,16) 92.2477 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4983 -DE/DX = 0.0 ! ! A21 A(7,5,15) 88.5367 -DE/DX = 0.0 ! ! A22 A(7,5,16) 86.8659 -DE/DX = 0.0 ! ! A23 A(8,5,15) 83.2364 -DE/DX = 0.0 ! ! A24 A(8,5,16) 124.446 -DE/DX = 0.0 ! ! A25 A(15,5,16) 44.1204 -DE/DX = 0.0 ! ! A26 A(1,9,10) 103.6311 -DE/DX = 0.0 ! ! A27 A(3,9,4) 44.1149 -DE/DX = 0.0 ! ! A28 A(3,9,10) 129.399 -DE/DX = 0.0 ! ! A29 A(3,9,11) 88.5311 -DE/DX = 0.0 ! ! A30 A(3,9,12) 83.2239 -DE/DX = 0.0 ! ! A31 A(4,9,10) 92.2654 -DE/DX = 0.0 ! ! A32 A(4,9,11) 86.8353 -DE/DX = 0.0 ! ! A33 A(4,9,12) 124.4393 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2565 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9316 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.4987 -DE/DX = 0.0 ! ! A37 A(9,10,13) 119.9507 -DE/DX = 0.0 ! ! A38 A(9,10,14) 117.6532 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6525 -DE/DX = 0.0 ! ! A40 A(5,13,10) 103.6329 -DE/DX = 0.0 ! ! A41 A(7,13,8) 44.1201 -DE/DX = 0.0 ! ! A42 A(7,13,10) 129.4011 -DE/DX = 0.0 ! ! A43 A(7,13,15) 88.5364 -DE/DX = 0.0 ! ! A44 A(7,13,16) 83.2348 -DE/DX = 0.0 ! ! A45 A(8,13,10) 92.2484 -DE/DX = 0.0 ! ! A46 A(8,13,15) 86.866 -DE/DX = 0.0 ! ! A47 A(8,13,16) 124.4441 -DE/DX = 0.0 ! ! A48 A(10,13,15) 118.2492 -DE/DX = 0.0 ! ! A49 A(10,13,16) 117.928 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4984 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.5993 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -22.5536 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 41.4432 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -163.5111 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -65.1788 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 89.8669 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) -63.7845 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 91.2612 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -89.9768 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) 65.0689 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 54.0078 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 177.6441 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -41.4177 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) 65.1998 -DE/DX = 0.0 ! ! D15 D(1,2,5,15) 63.8259 -DE/DX = 0.0 ! ! D16 D(1,2,5,16) 89.9953 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) 22.5983 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) 163.5364 -DE/DX = 0.0 ! ! D19 D(6,2,5,13) -89.846 -DE/DX = 0.0 ! ! D20 D(6,2,5,15) -91.2199 -DE/DX = 0.0 ! ! D21 D(6,2,5,16) -65.0505 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) -54.0426 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) -65.1778 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) 89.8656 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) -63.7834 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) 91.26 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) -89.9758 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) 65.0677 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -177.5995 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -22.556 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) 41.4443 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) -163.5123 -DE/DX = 0.0 ! ! D33 D(9,10,13,5) 65.1991 -DE/DX = 0.0 ! ! D34 D(9,10,13,7) 63.8251 -DE/DX = 0.0 ! ! D35 D(9,10,13,8) 89.9943 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) 177.6435 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) -41.4172 -DE/DX = 0.0 ! ! D38 D(14,10,13,5) -89.8445 -DE/DX = 0.0 ! ! D39 D(14,10,13,7) -91.2185 -DE/DX = 0.0 ! ! D40 D(14,10,13,8) -65.0493 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 22.5999 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 163.5392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954822 -1.216904 -0.246696 2 6 0 1.429353 0.002800 0.271315 3 1 0 1.314702 -2.142756 0.201668 4 1 0 0.827750 -1.298037 -1.324778 5 6 0 0.949827 1.220509 -0.247037 6 1 0 1.814596 0.003718 1.291479 7 1 0 1.306592 2.147890 0.200708 8 1 0 0.822052 1.300636 -1.325083 9 6 0 -0.950098 -1.220545 0.246793 10 6 0 -1.429315 -0.002715 -0.271320 11 1 0 -1.306435 -2.147808 -0.201486 12 1 0 -0.822715 -1.301101 1.324882 13 6 0 -0.954460 1.216871 0.246914 14 1 0 -1.814539 -0.003365 -1.291492 15 1 0 -1.314780 2.142836 -0.200913 16 1 0 -0.826965 1.297590 1.324950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407549 0.000000 3 H 1.089837 2.149746 0.000000 4 H 1.088572 2.145138 1.811273 0.000000 5 C 2.437418 1.407640 3.412627 2.742171 0.000000 6 H 2.143622 1.090480 2.458645 3.084353 2.143697 7 H 3.412587 2.149759 4.290653 3.798790 1.089858 8 H 2.741998 2.145153 3.798766 2.598679 1.088546 9 C 1.967808 2.675624 2.445778 2.374149 3.132463 10 C 2.675626 2.909720 3.511855 2.807486 2.675292 11 H 2.445795 3.511865 2.651965 2.557077 4.054424 12 H 2.374150 2.807485 2.557058 3.121657 3.459964 13 C 3.132455 2.675281 4.054410 3.459950 1.967310 14 H 3.199005 3.600727 4.074146 2.942613 3.198511 15 H 4.054756 3.511840 5.044060 4.206318 2.445661 16 H 3.459411 2.806706 4.205292 4.061579 2.373620 6 7 8 9 10 6 H 0.000000 7 H 2.458724 0.000000 8 H 3.084403 1.811259 0.000000 9 C 3.199019 4.054766 3.459431 0.000000 10 C 3.600742 3.511852 2.806741 1.407551 0.000000 11 H 4.074168 5.044075 4.205317 1.089838 2.149744 12 H 2.942631 4.206335 4.061602 1.088573 2.145141 13 C 3.198519 2.445667 2.373644 2.437420 1.407639 14 H 4.454482 4.073821 2.941625 2.143620 1.090481 15 H 4.073825 2.651965 2.557169 3.412589 2.149759 16 H 2.941610 2.557146 3.121208 2.742004 2.145157 11 12 13 14 15 11 H 0.000000 12 H 1.811270 0.000000 13 C 3.412626 2.742180 0.000000 14 H 2.458642 3.084355 2.143690 0.000000 15 H 4.290652 3.798799 1.089858 2.458719 0.000000 16 H 3.798772 2.598694 1.088545 3.084405 1.811259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950395 1.218826 0.254071 2 6 0 1.431379 0.000114 -0.260311 3 1 0 1.311831 2.145429 -0.191482 4 1 0 0.814863 1.299650 1.331145 5 6 0 0.950356 -1.218592 0.254297 6 1 0 1.824465 0.000027 -1.277479 7 1 0 1.312443 -2.145224 -0.190717 8 1 0 0.814450 -1.299029 1.331326 9 6 0 -0.950674 1.218615 -0.254067 10 6 0 -1.431386 -0.000212 0.260305 11 1 0 -1.312337 2.145130 0.191484 12 1 0 -0.815161 1.299479 -1.331141 13 6 0 -0.950076 -1.218806 -0.254297 14 1 0 -1.824451 -0.000393 1.277481 15 1 0 -1.311947 -2.145522 0.190715 16 1 0 -0.814123 -1.299215 -1.331321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146602 4.0703641 2.4589932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74813 -0.69939 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54152 -0.46977 -0.44893 -0.43216 Alpha occ. eigenvalues -- -0.40016 -0.37182 -0.36425 -0.35739 -0.34740 Alpha occ. eigenvalues -- -0.33443 -0.26420 -0.19341 Alpha virt. eigenvalues -- -0.01126 0.06355 0.10949 0.11183 0.13044 Alpha virt. eigenvalues -- 0.14648 0.15205 0.15425 0.18922 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19923 0.22324 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35226 0.35273 0.50251 0.51124 0.51637 Alpha virt. eigenvalues -- 0.52407 0.57510 0.57631 0.60942 0.62542 Alpha virt. eigenvalues -- 0.63438 0.64916 0.66898 0.74323 0.74737 Alpha virt. eigenvalues -- 0.79548 0.80637 0.81037 0.83896 0.85958 Alpha virt. eigenvalues -- 0.86126 0.87836 0.90599 0.93789 0.94177 Alpha virt. eigenvalues -- 0.94256 0.96059 0.97651 1.04805 1.16494 Alpha virt. eigenvalues -- 1.17976 1.22251 1.24491 1.37501 1.39587 Alpha virt. eigenvalues -- 1.40556 1.52938 1.56341 1.58488 1.71485 Alpha virt. eigenvalues -- 1.73394 1.74586 1.80049 1.80967 1.89225 Alpha virt. eigenvalues -- 1.95331 2.01569 2.04032 2.08512 2.08573 Alpha virt. eigenvalues -- 2.09161 2.24243 2.24539 2.26415 2.27444 Alpha virt. eigenvalues -- 2.28717 2.29576 2.30975 2.47273 2.51667 Alpha virt. eigenvalues -- 2.58643 2.59381 2.76185 2.79148 2.81300 Alpha virt. eigenvalues -- 2.84702 4.14461 4.25301 4.26639 4.42189 Alpha virt. eigenvalues -- 4.42274 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091982 0.552906 0.359566 0.375415 -0.047569 -0.053266 2 C 0.552906 4.831845 -0.028098 -0.033112 0.552723 0.377858 3 H 0.359566 -0.028098 0.577342 -0.041731 0.005476 -0.007268 4 H 0.375415 -0.033112 -0.041731 0.575624 -0.008065 0.005621 5 C -0.047569 0.552723 0.005476 -0.008065 5.092018 -0.053266 6 H -0.053266 0.377858 -0.007268 0.005621 -0.053266 0.616875 7 H 0.005475 -0.028093 -0.000204 -0.000122 0.359565 -0.007262 8 H -0.008060 -0.033116 -0.000122 0.004818 0.375409 0.005621 9 C 0.148683 -0.040055 -0.009361 -0.023390 -0.021630 -0.001115 10 C -0.040055 -0.055252 0.002171 -0.007666 -0.040074 -0.000544 11 H -0.009360 0.002171 -0.000788 -0.002085 0.000564 -0.000048 12 H -0.023390 -0.007665 -0.002085 0.002406 -0.000152 0.001516 13 C -0.021630 -0.040074 0.000564 -0.000152 0.148915 -0.001122 14 H -0.001115 -0.000544 -0.000048 0.001516 -0.001122 0.000026 15 H 0.000564 0.002172 -0.000002 -0.000044 -0.009379 -0.000048 16 H -0.000151 -0.007673 -0.000044 0.000066 -0.023435 0.001521 7 8 9 10 11 12 1 C 0.005475 -0.008060 0.148683 -0.040055 -0.009360 -0.023390 2 C -0.028093 -0.033116 -0.040055 -0.055252 0.002171 -0.007665 3 H -0.000204 -0.000122 -0.009361 0.002171 -0.000788 -0.002085 4 H -0.000122 0.004818 -0.023390 -0.007666 -0.002085 0.002406 5 C 0.359565 0.375409 -0.021630 -0.040074 0.000564 -0.000152 6 H -0.007262 0.005621 -0.001115 -0.000544 -0.000048 0.001516 7 H 0.577334 -0.041715 0.000564 0.002172 -0.000002 -0.000044 8 H -0.041715 0.575650 -0.000151 -0.007673 -0.000044 0.000066 9 C 0.000564 -0.000151 5.091985 0.552905 0.359565 0.375414 10 C 0.002172 -0.007673 0.552905 4.831844 -0.028097 -0.033112 11 H -0.000002 -0.000044 0.359565 -0.028097 0.577343 -0.041732 12 H -0.000044 0.000066 0.375414 -0.033112 -0.041732 0.575625 13 C -0.009379 -0.023434 -0.047569 0.552724 0.005476 -0.008065 14 H -0.000048 0.001521 -0.053266 0.377858 -0.007268 0.005621 15 H -0.000789 -0.002084 0.005475 -0.028093 -0.000204 -0.000122 16 H -0.002084 0.002412 -0.008060 -0.033116 -0.000122 0.004818 13 14 15 16 1 C -0.021630 -0.001115 0.000564 -0.000151 2 C -0.040074 -0.000544 0.002172 -0.007673 3 H 0.000564 -0.000048 -0.000002 -0.000044 4 H -0.000152 0.001516 -0.000044 0.000066 5 C 0.148915 -0.001122 -0.009379 -0.023435 6 H -0.001122 0.000026 -0.000048 0.001521 7 H -0.009379 -0.000048 -0.000789 -0.002084 8 H -0.023434 0.001521 -0.002084 0.002412 9 C -0.047569 -0.053266 0.005475 -0.008060 10 C 0.552724 0.377858 -0.028093 -0.033116 11 H 0.005476 -0.007268 -0.000204 -0.000122 12 H -0.008065 0.005621 -0.000122 0.004818 13 C 5.092015 -0.053266 0.359565 0.375409 14 H -0.053266 0.616877 -0.007262 0.005621 15 H 0.359565 -0.007262 0.577334 -0.041715 16 H 0.375409 0.005621 -0.041715 0.575652 Mulliken atomic charges: 1 1 C -0.329994 2 C -0.045992 3 H 0.144631 4 H 0.150901 5 C -0.329978 6 H 0.114900 7 H 0.144631 8 H 0.150901 9 C -0.329995 10 C -0.045993 11 H 0.144631 12 H 0.150901 13 C -0.329976 14 H 0.114899 15 H 0.144632 16 H 0.150901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034461 2 C 0.068908 5 C -0.034445 9 C -0.034463 10 C 0.068905 13 C -0.034443 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.1118 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= -42.3857 YY= -35.5153 ZZ= -36.3868 XY= -0.0008 XZ= -1.6697 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2898 YY= 2.5806 ZZ= 1.7091 XY= -0.0008 XZ= -1.6697 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0010 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0028 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0022 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0217 YYYY= -319.8212 ZZZZ= -91.2906 XXXY= -0.0056 XXXZ= -10.2236 YYYX= -0.0013 YYYZ= -0.0012 ZZZX= -1.4073 ZZZY= -0.0002 XXYY= -111.3955 XXZZ= -73.1119 YYZZ= -70.6379 XXYZ= -0.0005 YYXZ= -3.3125 ZZXY= -0.0002 N-N= 2.306186669131D+02 E-N=-1.003372620984D+03 KE= 2.321952141206D+02 1|1|UNPC-CHWS-LAP65|FTS|RB3LYP|6-31G(d)|C6H10|SL2010|30-Nov-2012|0||# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity||T itle Card Required||0,1|C,0.9548224232,-1.216904105,-0.2466964637|C,1. 4293529051,0.0028001514,0.2713151712|H,1.3147018747,-2.1427560017,0.20 16678627|H,0.8277502067,-1.2980365034,-1.3247781977|C,0.9498267867,1.2 205092296,-0.2470366584|H,1.814595904,0.0037180753,1.2914791733|H,1.30 65920234,2.1478896739,0.2007080785|H,0.8220518526,1.3006360078,-1.3250 833818|C,-0.9500980998,-1.2205448729,0.2467927799|C,-1.429315304,-0.00 27152689,-0.2713203176|H,-1.3064350834,-2.1478081778,-0.2014859948|H,- 0.8227153254,-1.3011005968,1.3248820533|C,-0.9544599596,1.2168714219,0 .2469144907|H,-1.8145386152,-0.003365147,-1.2914924814|H,-1.314780145, 2.1428358143,-0.2009127512|H,-0.8269654439,1.2975902993,1.324949637||V ersion=EM64W-G09RevC.01|State=1-A|HF=-234.5569826|RMSD=2.819e-009|RMSF =4.354e-005|Dipole=0.0000175,0.0000048,0.|Quadrupole=-3.2081696,1.9186 226,1.289547,-0.0097649,1.2069339,0.0022762|PG=C01 [X(C6H10)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 7 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 14:03:23 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\CHAIR\CHAIR_OPT_FREQ_DFT_SL2010.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9548224232,-1.216904105,-0.2466964637 C,0,1.4293529051,0.0028001514,0.2713151712 H,0,1.3147018747,-2.1427560017,0.2016678627 H,0,0.8277502067,-1.2980365034,-1.3247781977 C,0,0.9498267867,1.2205092296,-0.2470366584 H,0,1.814595904,0.0037180753,1.2914791733 H,0,1.3065920234,2.1478896739,0.2007080785 H,0,0.8220518526,1.3006360078,-1.3250833818 C,0,-0.9500980998,-1.2205448729,0.2467927799 C,0,-1.429315304,-0.0027152689,-0.2713203176 H,0,-1.3064350834,-2.1478081778,-0.2014859948 H,0,-0.8227153254,-1.3011005968,1.3248820533 C,0,-0.9544599596,1.2168714219,0.2469144907 H,0,-1.8145386152,-0.003365147,-1.2914924814 H,0,-1.314780145,2.1428358143,-0.2009127512 H,0,-0.8269654439,1.2975902993,1.324949637 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9678 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4458 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3742 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4076 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4458 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.3741 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.9673 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.4457 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4457 calculate D2E/DX2 analytically ! ! R17 R(8,13) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0898 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.4076 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2569 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9315 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 103.631 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 129.3986 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 92.2654 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 112.4992 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.5302 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 86.8342 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 83.2241 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 124.4393 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 44.1146 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 119.9507 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 117.6535 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 117.653 calculate D2E/DX2 analytically ! ! A15 A(2,5,7) 118.2491 calculate D2E/DX2 analytically ! ! A16 A(2,5,8) 117.9275 calculate D2E/DX2 analytically ! ! A17 A(2,5,13) 103.6322 calculate D2E/DX2 analytically ! ! A18 A(2,5,15) 129.4006 calculate D2E/DX2 analytically ! ! A19 A(2,5,16) 92.2477 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 112.4983 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 88.5367 calculate D2E/DX2 analytically ! ! A22 A(7,5,16) 86.8659 calculate D2E/DX2 analytically ! ! A23 A(8,5,15) 83.2364 calculate D2E/DX2 analytically ! ! A24 A(8,5,16) 124.446 calculate D2E/DX2 analytically ! ! A25 A(15,5,16) 44.1204 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 103.6311 calculate D2E/DX2 analytically ! ! A27 A(3,9,4) 44.1149 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 129.399 calculate D2E/DX2 analytically ! ! A29 A(3,9,11) 88.5311 calculate D2E/DX2 analytically ! ! A30 A(3,9,12) 83.2239 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 92.2654 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 86.8353 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 124.4393 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.2565 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 117.9316 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 112.4987 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 119.9507 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 117.6532 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 117.6525 calculate D2E/DX2 analytically ! ! A40 A(5,13,10) 103.6329 calculate D2E/DX2 analytically ! ! A41 A(7,13,8) 44.1201 calculate D2E/DX2 analytically ! ! A42 A(7,13,10) 129.4011 calculate D2E/DX2 analytically ! ! A43 A(7,13,15) 88.5364 calculate D2E/DX2 analytically ! ! A44 A(7,13,16) 83.2348 calculate D2E/DX2 analytically ! ! A45 A(8,13,10) 92.2484 calculate D2E/DX2 analytically ! ! A46 A(8,13,15) 86.866 calculate D2E/DX2 analytically ! ! A47 A(8,13,16) 124.4441 calculate D2E/DX2 analytically ! ! A48 A(10,13,15) 118.2492 calculate D2E/DX2 analytically ! ! A49 A(10,13,16) 117.928 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 112.4984 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.5993 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -22.5536 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 41.4432 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -163.5111 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -65.1788 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 89.8669 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) -63.7845 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 91.2612 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -89.9768 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) 65.0689 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) 54.0078 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 177.6441 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -41.4177 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,13) 65.1998 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,15) 63.8259 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,16) 89.9953 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) 22.5983 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) 163.5364 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,13) -89.846 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,15) -91.2199 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,16) -65.0505 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) -54.0426 calculate D2E/DX2 analytically ! ! D23 D(1,9,10,13) -65.1778 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,14) 89.8656 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,13) -63.7834 calculate D2E/DX2 analytically ! ! D26 D(3,9,10,14) 91.26 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,13) -89.9758 calculate D2E/DX2 analytically ! ! D28 D(4,9,10,14) 65.0677 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -177.5995 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -22.556 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) 41.4443 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) -163.5123 calculate D2E/DX2 analytically ! ! D33 D(9,10,13,5) 65.1991 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,7) 63.8251 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,8) 89.9943 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,15) 177.6435 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,16) -41.4172 calculate D2E/DX2 analytically ! ! D38 D(14,10,13,5) -89.8445 calculate D2E/DX2 analytically ! ! D39 D(14,10,13,7) -91.2185 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,8) -65.0493 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 22.5999 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 163.5392 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 0.954822 -1.216904 -0.246696 2 6 0 1.429353 0.002800 0.271315 3 1 0 1.314702 -2.142756 0.201668 4 1 0 0.827750 -1.298037 -1.324778 5 6 0 0.949827 1.220509 -0.247037 6 1 0 1.814596 0.003718 1.291479 7 1 0 1.306592 2.147890 0.200708 8 1 0 0.822052 1.300636 -1.325083 9 6 0 -0.950098 -1.220545 0.246793 10 6 0 -1.429315 -0.002715 -0.271320 11 1 0 -1.306435 -2.147808 -0.201486 12 1 0 -0.822715 -1.301101 1.324882 13 6 0 -0.954460 1.216871 0.246914 14 1 0 -1.814539 -0.003365 -1.291492 15 1 0 -1.314780 2.142836 -0.200913 16 1 0 -0.826965 1.297590 1.324950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407549 0.000000 3 H 1.089837 2.149746 0.000000 4 H 1.088572 2.145138 1.811273 0.000000 5 C 2.437418 1.407640 3.412627 2.742171 0.000000 6 H 2.143622 1.090480 2.458645 3.084353 2.143697 7 H 3.412587 2.149759 4.290653 3.798790 1.089858 8 H 2.741998 2.145153 3.798766 2.598679 1.088546 9 C 1.967808 2.675624 2.445778 2.374149 3.132463 10 C 2.675626 2.909720 3.511855 2.807486 2.675292 11 H 2.445795 3.511865 2.651965 2.557077 4.054424 12 H 2.374150 2.807485 2.557058 3.121657 3.459964 13 C 3.132455 2.675281 4.054410 3.459950 1.967310 14 H 3.199005 3.600727 4.074146 2.942613 3.198511 15 H 4.054756 3.511840 5.044060 4.206318 2.445661 16 H 3.459411 2.806706 4.205292 4.061579 2.373620 6 7 8 9 10 6 H 0.000000 7 H 2.458724 0.000000 8 H 3.084403 1.811259 0.000000 9 C 3.199019 4.054766 3.459431 0.000000 10 C 3.600742 3.511852 2.806741 1.407551 0.000000 11 H 4.074168 5.044075 4.205317 1.089838 2.149744 12 H 2.942631 4.206335 4.061602 1.088573 2.145141 13 C 3.198519 2.445667 2.373644 2.437420 1.407639 14 H 4.454482 4.073821 2.941625 2.143620 1.090481 15 H 4.073825 2.651965 2.557169 3.412589 2.149759 16 H 2.941610 2.557146 3.121208 2.742004 2.145157 11 12 13 14 15 11 H 0.000000 12 H 1.811270 0.000000 13 C 3.412626 2.742180 0.000000 14 H 2.458642 3.084355 2.143690 0.000000 15 H 4.290652 3.798799 1.089858 2.458719 0.000000 16 H 3.798772 2.598694 1.088545 3.084405 1.811259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950395 1.218826 0.254071 2 6 0 1.431379 0.000114 -0.260311 3 1 0 1.311831 2.145429 -0.191482 4 1 0 0.814863 1.299650 1.331145 5 6 0 0.950356 -1.218592 0.254297 6 1 0 1.824465 0.000027 -1.277479 7 1 0 1.312443 -2.145224 -0.190717 8 1 0 0.814450 -1.299029 1.331326 9 6 0 -0.950674 1.218615 -0.254067 10 6 0 -1.431386 -0.000212 0.260305 11 1 0 -1.312337 2.145130 0.191484 12 1 0 -0.815161 1.299479 -1.331141 13 6 0 -0.950076 -1.218806 -0.254297 14 1 0 -1.824451 -0.000393 1.277481 15 1 0 -1.311947 -2.145522 0.190715 16 1 0 -0.814123 -1.299215 -1.331321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146602 4.0703641 2.4589932 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6186669131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\CHAIR\CHAIR_OPT_FREQ_DFT_SL2010.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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556982616 A.U. after 1 cycles Convg = 0.3217D-08 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.14D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.04D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74813 -0.69939 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54152 -0.46977 -0.44893 -0.43216 Alpha occ. eigenvalues -- -0.40016 -0.37182 -0.36425 -0.35739 -0.34740 Alpha occ. eigenvalues -- -0.33443 -0.26420 -0.19341 Alpha virt. eigenvalues -- -0.01126 0.06355 0.10949 0.11183 0.13044 Alpha virt. eigenvalues -- 0.14648 0.15205 0.15425 0.18922 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19923 0.22324 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35226 0.35273 0.50251 0.51124 0.51637 Alpha virt. eigenvalues -- 0.52407 0.57510 0.57631 0.60942 0.62542 Alpha virt. eigenvalues -- 0.63438 0.64916 0.66898 0.74323 0.74737 Alpha virt. eigenvalues -- 0.79548 0.80637 0.81037 0.83896 0.85958 Alpha virt. eigenvalues -- 0.86126 0.87836 0.90599 0.93789 0.94177 Alpha virt. eigenvalues -- 0.94256 0.96059 0.97651 1.04805 1.16494 Alpha virt. eigenvalues -- 1.17976 1.22251 1.24491 1.37501 1.39587 Alpha virt. eigenvalues -- 1.40556 1.52938 1.56341 1.58488 1.71485 Alpha virt. eigenvalues -- 1.73394 1.74586 1.80049 1.80967 1.89225 Alpha virt. eigenvalues -- 1.95331 2.01569 2.04032 2.08512 2.08573 Alpha virt. eigenvalues -- 2.09161 2.24243 2.24539 2.26415 2.27444 Alpha virt. eigenvalues -- 2.28717 2.29576 2.30975 2.47273 2.51667 Alpha virt. eigenvalues -- 2.58643 2.59381 2.76185 2.79148 2.81300 Alpha virt. eigenvalues -- 2.84702 4.14461 4.25301 4.26639 4.42189 Alpha virt. eigenvalues -- 4.42274 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091982 0.552906 0.359566 0.375415 -0.047569 -0.053266 2 C 0.552906 4.831845 -0.028098 -0.033112 0.552723 0.377858 3 H 0.359566 -0.028098 0.577342 -0.041731 0.005476 -0.007268 4 H 0.375415 -0.033112 -0.041731 0.575624 -0.008065 0.005621 5 C -0.047569 0.552723 0.005476 -0.008065 5.092018 -0.053266 6 H -0.053266 0.377858 -0.007268 0.005621 -0.053266 0.616875 7 H 0.005475 -0.028093 -0.000204 -0.000122 0.359565 -0.007262 8 H -0.008060 -0.033116 -0.000122 0.004818 0.375409 0.005621 9 C 0.148683 -0.040055 -0.009361 -0.023390 -0.021630 -0.001115 10 C -0.040055 -0.055252 0.002171 -0.007666 -0.040074 -0.000544 11 H -0.009360 0.002171 -0.000788 -0.002085 0.000564 -0.000048 12 H -0.023390 -0.007665 -0.002085 0.002406 -0.000152 0.001516 13 C -0.021630 -0.040074 0.000564 -0.000152 0.148915 -0.001122 14 H -0.001115 -0.000544 -0.000048 0.001516 -0.001122 0.000026 15 H 0.000564 0.002172 -0.000002 -0.000044 -0.009379 -0.000048 16 H -0.000151 -0.007673 -0.000044 0.000066 -0.023435 0.001521 7 8 9 10 11 12 1 C 0.005475 -0.008060 0.148683 -0.040055 -0.009360 -0.023390 2 C -0.028093 -0.033116 -0.040055 -0.055252 0.002171 -0.007665 3 H -0.000204 -0.000122 -0.009361 0.002171 -0.000788 -0.002085 4 H -0.000122 0.004818 -0.023390 -0.007666 -0.002085 0.002406 5 C 0.359565 0.375409 -0.021630 -0.040074 0.000564 -0.000152 6 H -0.007262 0.005621 -0.001115 -0.000544 -0.000048 0.001516 7 H 0.577334 -0.041715 0.000564 0.002172 -0.000002 -0.000044 8 H -0.041715 0.575650 -0.000151 -0.007673 -0.000044 0.000066 9 C 0.000564 -0.000151 5.091985 0.552905 0.359565 0.375414 10 C 0.002172 -0.007673 0.552905 4.831844 -0.028097 -0.033112 11 H -0.000002 -0.000044 0.359565 -0.028097 0.577343 -0.041732 12 H -0.000044 0.000066 0.375414 -0.033112 -0.041732 0.575625 13 C -0.009379 -0.023434 -0.047569 0.552724 0.005476 -0.008065 14 H -0.000048 0.001521 -0.053266 0.377858 -0.007268 0.005621 15 H -0.000789 -0.002084 0.005475 -0.028093 -0.000204 -0.000122 16 H -0.002084 0.002412 -0.008060 -0.033116 -0.000122 0.004818 13 14 15 16 1 C -0.021630 -0.001115 0.000564 -0.000151 2 C -0.040074 -0.000544 0.002172 -0.007673 3 H 0.000564 -0.000048 -0.000002 -0.000044 4 H -0.000152 0.001516 -0.000044 0.000066 5 C 0.148915 -0.001122 -0.009379 -0.023435 6 H -0.001122 0.000026 -0.000048 0.001521 7 H -0.009379 -0.000048 -0.000789 -0.002084 8 H -0.023434 0.001521 -0.002084 0.002412 9 C -0.047569 -0.053266 0.005475 -0.008060 10 C 0.552724 0.377858 -0.028093 -0.033116 11 H 0.005476 -0.007268 -0.000204 -0.000122 12 H -0.008065 0.005621 -0.000122 0.004818 13 C 5.092015 -0.053266 0.359565 0.375409 14 H -0.053266 0.616877 -0.007262 0.005621 15 H 0.359565 -0.007262 0.577334 -0.041715 16 H 0.375409 0.005621 -0.041715 0.575652 Mulliken atomic charges: 1 1 C -0.329994 2 C -0.045993 3 H 0.144631 4 H 0.150901 5 C -0.329978 6 H 0.114900 7 H 0.144631 8 H 0.150901 9 C -0.329995 10 C -0.045993 11 H 0.144631 12 H 0.150901 13 C -0.329976 14 H 0.114899 15 H 0.144632 16 H 0.150901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034461 2 C 0.068907 5 C -0.034445 9 C -0.034463 10 C 0.068906 13 C -0.034443 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126265 2 C -0.199638 3 H -0.001701 4 H -0.029343 5 C 0.126279 6 H 0.009230 7 H -0.001726 8 H -0.029366 9 C 0.126273 10 C -0.199645 11 H -0.001703 12 H -0.029345 13 C 0.126281 14 H 0.009230 15 H -0.001725 16 H -0.029366 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095220 2 C -0.190408 3 H 0.000000 4 H 0.000000 5 C 0.095188 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095225 10 C -0.190415 11 H 0.000000 12 H 0.000000 13 C 0.095190 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1118 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= -42.3857 YY= -35.5153 ZZ= -36.3868 XY= -0.0008 XZ= -1.6697 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2898 YY= 2.5806 ZZ= 1.7091 XY= -0.0008 XZ= -1.6697 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0010 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0028 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0022 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0217 YYYY= -319.8212 ZZZZ= -91.2906 XXXY= -0.0056 XXXZ= -10.2236 YYYX= -0.0013 YYYZ= -0.0012 ZZZX= -1.4073 ZZZY= -0.0002 XXYY= -111.3955 XXZZ= -73.1119 YYZZ= -70.6379 XXYZ= -0.0005 YYXZ= -3.3125 ZZXY= -0.0002 N-N= 2.306186669131D+02 E-N=-1.003372620670D+03 KE= 2.321952139676D+02 Exact polarizability: 72.881 -0.001 75.897 -6.019 -0.001 53.222 Approx polarizability: 136.634 0.002 119.566 -14.526 -0.002 78.961 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6905 -0.0007 0.0006 0.0008 22.0266 27.2836 Low frequencies --- 40.1525 194.5319 267.7145 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.6905 194.5319 267.6805 Red. masses -- 10.4721 2.1444 7.9635 Frc consts -- 1.9744 0.0478 0.3362 IR Inten -- 0.0800 0.8665 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 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 3 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 4 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 5 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 6 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.14 0.14 0.04 0.04 9 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 10 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 12 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 13 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 14 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 16 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.14 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.5240 387.7101 439.3004 Red. masses -- 1.9538 4.2973 1.7814 Frc consts -- 0.1623 0.3806 0.2026 IR Inten -- 3.2755 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 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 3 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 4 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 5 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 11 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 12 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 13 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9292 518.3369 779.9520 Red. masses -- 1.5348 2.7499 1.3931 Frc consts -- 0.2144 0.4353 0.4993 IR Inten -- 1.2315 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 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 4 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 5 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 10 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 11 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 12 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 13 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.3277 828.2868 882.5049 Red. masses -- 1.7489 1.1728 1.1206 Frc consts -- 0.6453 0.4740 0.5142 IR Inten -- 168.2900 0.0007 30.3520 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 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 3 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 4 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 5 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 6 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 11 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 12 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 13 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 15 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 16 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.4031 988.5269 989.6208 Red. masses -- 1.2571 1.6871 1.1774 Frc consts -- 0.6550 0.9713 0.6794 IR Inten -- 1.1146 0.0000 18.7883 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 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 3 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.18 4 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 5 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 6 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 7 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 8 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.24 0.07 -0.05 9 6 0.01 0.00 -0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 10 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 11 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 12 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 13 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 14 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 15 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 16 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.24 -0.07 -0.05 16 17 18 A A A Frequencies -- 1001.9799 1036.5402 1053.1858 Red. masses -- 1.0373 1.6546 1.2825 Frc consts -- 0.6136 1.0474 0.8381 IR Inten -- 0.0000 0.2442 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 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 3 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.38 -0.25 -0.05 4 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.18 0.01 0.02 5 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 8 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 11 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.38 -0.25 0.05 12 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.18 0.01 -0.02 13 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 16 1 -0.24 0.23 -0.03 0.07 0.04 -0.01 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1055.8967 1127.0053 1127.3080 Red. masses -- 1.0491 1.2298 1.2094 Frc consts -- 0.6892 0.9203 0.9055 IR Inten -- 1.4629 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 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 3 1 -0.19 0.09 0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 4 1 0.41 -0.12 0.09 0.33 -0.06 0.04 0.43 0.02 0.12 5 6 -0.01 0.01 -0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 6 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 7 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 8 1 -0.40 -0.12 -0.09 -0.33 -0.06 -0.04 0.44 -0.02 0.12 9 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 10 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 11 1 0.19 0.09 -0.02 0.34 0.08 0.08 0.07 0.04 -0.01 12 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 13 6 0.01 0.01 0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 14 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 15 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 16 1 0.40 -0.12 0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.7039 1259.7420 1271.6929 Red. masses -- 1.3814 1.4100 1.8635 Frc consts -- 1.0965 1.3183 1.7756 IR Inten -- 0.5036 1.4983 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 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 4 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.03 5 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 -0.41 -0.11 -0.06 -0.18 -0.22 0.02 0.20 0.39 -0.02 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 11 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 12 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.03 13 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 -0.41 0.11 -0.06 0.18 -0.22 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1296.8877 1301.6563 1439.3337 Red. masses -- 1.2892 2.0183 1.4092 Frc consts -- 1.2775 2.0148 1.7201 IR Inten -- 0.0001 1.7087 0.5856 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 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 3 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 4 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 5 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.05 0.01 0.17 0.00 -0.46 0.00 7 1 0.05 -0.01 0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 8 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 11 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 12 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 13 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.05 -0.01 0.17 0.00 -0.46 0.00 15 1 0.05 0.01 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.4225 1549.3648 1550.3554 Red. masses -- 1.2277 1.2597 1.2367 Frc consts -- 1.5682 1.7816 1.7514 IR Inten -- 0.0000 7.3525 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 -0.03 2 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 3 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 4 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 5 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 6 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 7 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 8 1 -0.10 0.27 0.01 -0.09 0.32 0.05 0.09 -0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.03 10 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 11 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 12 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.01 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1555.8427 1609.1848 3128.1507 Red. masses -- 1.6141 2.9358 1.0583 Frc consts -- 2.3020 4.4790 6.1016 IR Inten -- 0.0024 0.0000 0.0005 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 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 4 1 0.11 0.34 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 5 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 -0.28 -0.03 -0.01 0.22 0.12 -0.30 -0.16 8 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 9 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 12 1 -0.11 0.34 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 13 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 0.28 -0.03 0.01 0.22 0.12 0.30 -0.16 16 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3129.2184 3132.3407 3132.9399 Red. masses -- 1.0585 1.0573 1.0600 Frc consts -- 6.1066 6.1121 6.1301 IR Inten -- 25.2975 52.7064 0.0007 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 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 3 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.30 0.15 4 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.29 5 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 6 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.27 7 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 8 1 -0.05 -0.01 0.29 0.05 0.02 -0.35 0.05 0.01 -0.28 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 11 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.30 -0.15 12 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.29 13 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.27 15 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 16 1 -0.05 0.01 0.29 -0.05 0.02 0.35 -0.05 0.01 0.28 37 38 39 A A A Frequencies -- 3144.2017 3145.4481 3196.7364 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3408 6.3320 6.7125 IR Inten -- 21.7788 0.0004 11.2287 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 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.31 -0.15 4 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.58 0.00 0.00 0.00 7 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 8 1 0.03 0.01 -0.19 0.03 0.01 -0.22 -0.05 -0.03 0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.31 0.15 12 1 0.03 0.01 -0.19 -0.03 -0.01 0.22 -0.05 -0.03 0.34 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.24 0.00 0.61 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.30 -0.14 16 1 0.03 -0.01 -0.19 -0.03 0.01 0.22 0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3200.0666 3200.8503 3203.0861 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7235 6.7243 6.7223 IR Inten -- 0.0000 0.0026 62.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.11 -0.29 0.14 -0.11 -0.30 0.14 0.11 0.28 -0.13 4 1 -0.05 0.03 0.33 -0.05 0.03 0.36 0.05 -0.03 -0.34 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 0.11 -0.29 -0.14 8 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.11 -0.30 -0.14 -0.11 0.30 0.14 0.11 -0.28 -0.13 12 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 0.05 0.03 -0.34 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.11 0.30 -0.14 0.11 0.29 -0.14 0.11 0.29 -0.14 16 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.75128 443.38569 733.93501 X 0.99990 -0.00009 -0.01406 Y 0.00009 1.00000 0.00000 Z 0.01406 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19535 0.11801 Rotational constants (GHZ): 4.51466 4.07036 2.45899 1 imaginary frequencies ignored. Zero-point vibrational energy 372952.4 (Joules/Mol) 89.13777 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.89 385.13 540.29 557.83 632.05 (Kelvin) 700.58 745.77 1122.18 1138.54 1191.72 1269.73 1353.03 1422.27 1423.84 1441.62 1491.35 1515.30 1519.20 1621.51 1621.94 1669.99 1812.49 1829.68 1865.93 1872.79 2070.88 2118.48 2229.19 2230.61 2238.51 2315.26 4500.71 4502.24 4506.73 4507.60 4523.80 4525.59 4599.38 4604.18 4605.30 4608.52 Zero-point correction= 0.142050 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113164 Sum of electronic and zero-point Energies= -234.414933 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443818 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.284 75.246 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.076 17.322 9.750 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.611 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.887591D-52 -52.051787 -119.853669 Total V=0 0.193452D+14 13.286573 30.593465 Vib (Bot) 0.235209D-64 -64.628545 -148.812725 Vib (Bot) 1 0.102712D+01 0.011620 0.026756 Vib (Bot) 2 0.722836D+00 -0.140960 -0.324572 Vib (Bot) 3 0.482977D+00 -0.316074 -0.727787 Vib (Bot) 4 0.463812D+00 -0.333658 -0.768275 Vib (Bot) 5 0.393734D+00 -0.404797 -0.932081 Vib (Bot) 6 0.341425D+00 -0.466705 -1.074628 Vib (Bot) 7 0.311882D+00 -0.506010 -1.165131 Vib (V=0) 0.512643D+01 0.709815 1.634409 Vib (V=0) 1 0.164235D+01 0.215466 0.496130 Vib (V=0) 2 0.137892D+01 0.139538 0.321297 Vib (V=0) 3 0.119517D+01 0.077431 0.178292 Vib (V=0) 4 0.118200D+01 0.072617 0.167207 Vib (V=0) 5 0.113642D+01 0.055538 0.127880 Vib (V=0) 6 0.110545D+01 0.043539 0.100253 Vib (V=0) 7 0.108930D+01 0.037146 0.085532 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129110D+06 5.110961 11.768423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053171 0.000109376 0.000002318 2 6 0.000055772 -0.000010277 -0.000035578 3 1 -0.000003836 -0.000017228 0.000021722 4 1 -0.000063943 -0.000038052 0.000003506 5 6 0.000007364 -0.000103468 0.000014829 6 1 -0.000052725 0.000003050 0.000044839 7 1 -0.000025158 0.000012177 0.000020222 8 1 -0.000030274 0.000043471 -0.000021252 9 6 -0.000055057 0.000109932 -0.000001524 10 6 -0.000052763 -0.000011154 0.000034112 11 1 0.000005260 -0.000017149 -0.000022250 12 1 0.000063959 -0.000037313 -0.000003902 13 6 -0.000005966 -0.000102364 -0.000014368 14 1 0.000051321 0.000003101 -0.000044139 15 1 0.000024637 0.000012488 -0.000020180 16 1 0.000028237 0.000043410 0.000021647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109932 RMS 0.000043535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046377 RMS 0.000017017 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01961 0.00413 0.00587 0.00591 0.00641 Eigenvalues --- 0.01442 0.01526 0.01738 0.01808 0.01867 Eigenvalues --- 0.02091 0.02362 0.02419 0.02426 0.02629 Eigenvalues --- 0.04101 0.05827 0.06361 0.07188 0.07507 Eigenvalues --- 0.08593 0.08761 0.09071 0.09328 0.10867 Eigenvalues --- 0.10886 0.11468 0.13842 0.25470 0.25612 Eigenvalues --- 0.27651 0.28558 0.28626 0.29548 0.30265 Eigenvalues --- 0.32774 0.33904 0.34589 0.34993 0.38925 Eigenvalues --- 0.45114 0.47058 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R5 R14 1 -0.36277 0.36276 -0.23110 0.23109 -0.23109 R9 R6 R10 R17 R15 1 0.23109 0.13746 0.13746 -0.13743 -0.13742 Angle between quadratic step and forces= 54.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048615 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65988 -0.00005 0.00000 -0.00006 -0.00006 2.65982 R2 2.05949 0.00001 0.00000 0.00007 0.00007 2.05956 R3 2.05710 0.00002 0.00000 0.00002 0.00002 2.05712 R4 3.71862 0.00001 0.00000 -0.00036 -0.00036 3.71825 R5 4.62188 0.00001 0.00000 -0.00093 -0.00093 4.62095 R6 4.48649 -0.00002 0.00000 -0.00095 -0.00095 4.48554 R7 2.66005 -0.00004 0.00000 -0.00023 -0.00023 2.65982 R8 2.06071 0.00002 0.00000 0.00007 0.00007 2.06078 R9 4.62185 0.00001 0.00000 -0.00090 -0.00090 4.62095 R10 4.48649 -0.00002 0.00000 -0.00096 -0.00096 4.48554 R11 2.05953 0.00001 0.00000 0.00003 0.00003 2.05956 R12 2.05705 0.00003 0.00000 0.00007 0.00007 2.05712 R13 3.71768 0.00000 0.00000 0.00058 0.00058 3.71825 R14 4.62163 -0.00001 0.00000 -0.00068 -0.00068 4.62095 R15 4.48549 -0.00001 0.00000 0.00004 0.00004 4.48554 R16 4.62164 -0.00001 0.00000 -0.00069 -0.00069 4.62095 R17 4.48554 -0.00001 0.00000 0.00000 0.00000 4.48554 R18 2.65989 -0.00005 0.00000 -0.00006 -0.00006 2.65982 R19 2.05950 0.00001 0.00000 0.00007 0.00007 2.05956 R20 2.05711 0.00002 0.00000 0.00002 0.00002 2.05712 R21 2.66005 -0.00004 0.00000 -0.00023 -0.00023 2.65982 R22 2.06071 0.00002 0.00000 0.00007 0.00007 2.06078 R23 2.05953 0.00001 0.00000 0.00003 0.00003 2.05956 R24 2.05705 0.00003 0.00000 0.00007 0.00007 2.05712 A1 2.06397 -0.00001 0.00000 -0.00006 -0.00006 2.06391 A2 2.05829 0.00004 0.00000 0.00058 0.00058 2.05888 A3 1.80870 0.00000 0.00000 0.00003 0.00003 1.80874 A4 2.25843 0.00000 0.00000 0.00019 0.00019 2.25862 A5 1.61034 0.00001 0.00000 0.00007 0.00007 1.61040 A6 1.96348 -0.00001 0.00000 -0.00006 -0.00006 1.96342 A7 1.54514 0.00000 0.00000 -0.00037 -0.00037 1.54478 A8 1.51554 -0.00002 0.00000 -0.00061 -0.00061 1.51494 A9 1.45253 -0.00004 0.00000 -0.00061 -0.00061 1.45192 A10 2.17188 -0.00002 0.00000 -0.00030 -0.00030 2.17157 A11 0.76995 0.00000 0.00000 0.00017 0.00017 0.77012 A12 2.09353 -0.00001 0.00000 0.00003 0.00003 2.09356 A13 2.05344 0.00000 0.00000 -0.00030 -0.00030 2.05314 A14 2.05343 0.00000 0.00000 -0.00029 -0.00029 2.05314 A15 2.06384 -0.00001 0.00000 0.00007 0.00007 2.06391 A16 2.05822 0.00004 0.00000 0.00065 0.00065 2.05888 A17 1.80872 0.00000 0.00000 0.00001 0.00001 1.80874 A18 2.25847 0.00001 0.00000 0.00016 0.00016 2.25862 A19 1.61003 0.00001 0.00000 0.00038 0.00038 1.61041 A20 1.96347 -0.00002 0.00000 -0.00004 -0.00004 1.96342 A21 1.54526 -0.00001 0.00000 -0.00048 -0.00048 1.54478 A22 1.51610 -0.00003 0.00000 -0.00116 -0.00116 1.51494 A23 1.45275 -0.00003 0.00000 -0.00082 -0.00082 1.45193 A24 2.17199 -0.00001 0.00000 -0.00042 -0.00042 2.17158 A25 0.77005 0.00000 0.00000 0.00007 0.00007 0.77012 A26 1.80870 0.00000 0.00000 0.00003 0.00003 1.80874 A27 0.76995 0.00000 0.00000 0.00017 0.00017 0.77012 A28 2.25844 0.00000 0.00000 0.00019 0.00019 2.25862 A29 1.54516 0.00000 0.00000 -0.00038 -0.00038 1.54478 A30 1.45253 -0.00004 0.00000 -0.00060 -0.00060 1.45193 A31 1.61034 0.00001 0.00000 0.00007 0.00007 1.61040 A32 1.51556 -0.00002 0.00000 -0.00062 -0.00062 1.51494 A33 2.17188 -0.00002 0.00000 -0.00030 -0.00030 2.17158 A34 2.06397 -0.00001 0.00000 -0.00006 -0.00006 2.06391 A35 2.05829 0.00004 0.00000 0.00058 0.00058 2.05888 A36 1.96347 -0.00001 0.00000 -0.00005 -0.00005 1.96342 A37 2.09354 -0.00001 0.00000 0.00003 0.00003 2.09356 A38 2.05344 0.00000 0.00000 -0.00029 -0.00029 2.05314 A39 2.05342 0.00000 0.00000 -0.00028 -0.00028 2.05314 A40 1.80874 0.00000 0.00000 0.00000 0.00000 1.80874 A41 0.77004 0.00000 0.00000 0.00007 0.00007 0.77012 A42 2.25848 0.00001 0.00000 0.00015 0.00015 2.25862 A43 1.54525 -0.00001 0.00000 -0.00048 -0.00048 1.54478 A44 1.45272 -0.00003 0.00000 -0.00080 -0.00080 1.45192 A45 1.61004 0.00001 0.00000 0.00037 0.00037 1.61040 A46 1.51610 -0.00003 0.00000 -0.00116 -0.00116 1.51494 A47 2.17196 -0.00001 0.00000 -0.00039 -0.00039 2.17157 A48 2.06384 -0.00001 0.00000 0.00007 0.00007 2.06391 A49 2.05823 0.00004 0.00000 0.00065 0.00065 2.05888 A50 1.96347 -0.00002 0.00000 -0.00004 -0.00004 1.96342 D1 -3.09969 0.00001 0.00000 0.00036 0.00036 -3.09933 D2 -0.39363 0.00000 0.00000 -0.00112 -0.00112 -0.39475 D3 0.72332 -0.00001 0.00000 -0.00032 -0.00032 0.72300 D4 -2.85381 -0.00002 0.00000 -0.00179 -0.00179 -2.85560 D5 -1.13758 0.00000 0.00000 -0.00012 -0.00012 -1.13770 D6 1.56847 -0.00001 0.00000 -0.00159 -0.00159 1.56688 D7 -1.11325 0.00000 0.00000 -0.00012 -0.00012 -1.11337 D8 1.59281 -0.00001 0.00000 -0.00160 -0.00160 1.59121 D9 -1.57039 -0.00001 0.00000 -0.00029 -0.00029 -1.57068 D10 1.13567 -0.00002 0.00000 -0.00177 -0.00177 1.13390 D11 0.94261 0.00001 0.00000 0.00025 0.00025 0.94287 D12 3.10048 -0.00001 0.00000 -0.00114 -0.00114 3.09934 D13 -0.72288 -0.00001 0.00000 -0.00013 -0.00013 -0.72301 D14 1.13795 0.00000 0.00000 -0.00025 -0.00025 1.13770 D15 1.11397 0.00000 0.00000 -0.00060 -0.00060 1.11337 D16 1.57071 0.00001 0.00000 -0.00003 -0.00003 1.57069 D17 0.39442 0.00000 0.00000 0.00034 0.00034 0.39475 D18 2.85425 0.00001 0.00000 0.00135 0.00135 2.85560 D19 -1.56811 0.00001 0.00000 0.00123 0.00123 -1.56688 D20 -1.59209 0.00001 0.00000 0.00088 0.00088 -1.59121 D21 -1.13535 0.00002 0.00000 0.00145 0.00145 -1.13390 D22 -0.94322 -0.00001 0.00000 0.00035 0.00035 -0.94287 D23 -1.13757 0.00000 0.00000 -0.00014 -0.00014 -1.13771 D24 1.56845 -0.00001 0.00000 -0.00157 -0.00157 1.56688 D25 -1.11323 0.00000 0.00000 -0.00014 -0.00014 -1.11337 D26 1.59279 -0.00001 0.00000 -0.00158 -0.00158 1.59121 D27 -1.57037 -0.00001 0.00000 -0.00031 -0.00031 -1.57069 D28 1.13565 -0.00002 0.00000 -0.00175 -0.00175 1.13390 D29 -3.09970 0.00001 0.00000 0.00036 0.00036 -3.09934 D30 -0.39368 0.00000 0.00000 -0.00108 -0.00108 -0.39475 D31 0.72334 -0.00001 0.00000 -0.00033 -0.00033 0.72301 D32 -2.85383 -0.00002 0.00000 -0.00177 -0.00177 -2.85560 D33 1.13794 0.00000 0.00000 -0.00024 -0.00024 1.13770 D34 1.11396 0.00000 0.00000 -0.00058 -0.00058 1.11337 D35 1.57070 0.00001 0.00000 -0.00001 -0.00001 1.57068 D36 3.10046 -0.00001 0.00000 -0.00113 -0.00113 3.09933 D37 -0.72287 -0.00001 0.00000 -0.00014 -0.00014 -0.72300 D38 -1.56808 0.00001 0.00000 0.00120 0.00120 -1.56688 D39 -1.59206 0.00001 0.00000 0.00085 0.00085 -1.59121 D40 -1.13533 0.00002 0.00000 0.00143 0.00143 -1.13390 D41 0.39444 0.00000 0.00000 0.00031 0.00031 0.39475 D42 2.85430 0.00001 0.00000 0.00130 0.00130 2.85560 Item Value Threshold Converged? 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EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 5 minutes 49.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 14:09:12 2012.