Entering Link 1 = C:\G09W\l1.exe PID= 3160. 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. 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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 02-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\ts\RR1210C HAIROPTFREQDFT.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(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; ------------------------- Chair TS optimisation DFT ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97675 -1.20649 0.2569 H 1.30021 -2.12629 -0.19825 H 0.82222 -1.27806 1.31757 C 1.41247 -0.00058 -0.27777 H 1.80396 -0.00084 -1.27987 C 0.9776 1.20582 0.25663 H 0.82379 1.27774 1.31735 H 1.30163 2.12523 -0.19882 C -0.97668 1.20651 -0.25662 H -1.29991 2.12629 0.19857 H -0.8227 1.27811 -1.31734 C -1.41246 0.00048 0.27783 H -1.80399 0.00049 1.2799 C -0.97774 -1.20574 -0.2569 H -0.82331 -1.27726 -1.31758 H -1.30159 -2.12544 0.19807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0209 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3925 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4574 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.4576 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.3925 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.0206 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.4572 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3924 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.3925 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.4572 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8247 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0086 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 85.5558 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 87.0717 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8785 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 122.6534 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 82.2617 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 101.8388 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 90.4797 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 127.3138 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.584 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.1905 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 120.5016 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1906 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 118.8673 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 119.0072 calculate D2E/DX2 analytically ! ! A17 A(4,6,9) 101.849 calculate D2E/DX2 analytically ! ! A18 A(4,6,10) 127.3248 calculate D2E/DX2 analytically ! ! A19 A(4,6,11) 90.4993 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8206 calculate D2E/DX2 analytically ! ! A21 A(7,6,10) 82.2724 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 122.6738 calculate D2E/DX2 analytically ! ! A23 A(8,6,10) 87.0784 calculate D2E/DX2 analytically ! ! A24 A(8,6,11) 85.5447 calculate D2E/DX2 analytically ! ! A25 A(10,6,11) 43.5856 calculate D2E/DX2 analytically ! ! A26 A(6,9,12) 101.8516 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.5855 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 85.5442 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 122.6665 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 90.5054 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 87.0754 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 82.265 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 127.3266 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8174 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 119.0201 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.8609 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 118.1946 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 120.499 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1913 calculate D2E/DX2 analytically ! ! A40 A(1,14,12) 101.8359 calculate D2E/DX2 analytically ! ! A41 A(2,14,3) 43.5845 calculate D2E/DX2 analytically ! ! A42 A(2,14,12) 127.3081 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 82.2633 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 87.0609 calculate D2E/DX2 analytically ! ! A45 A(3,14,12) 90.4794 calculate D2E/DX2 analytically ! ! A46 A(3,14,15) 122.6573 calculate D2E/DX2 analytically ! ! A47 A(3,14,16) 85.5457 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 118.8718 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 119.027 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8199 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0968 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7829 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.5372 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.7768 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2093 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4767 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -67.0868 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 92.5993 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -92.3406 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 67.3454 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,12) -54.9958 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) 35.8157 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) -177.776 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) -68.4667 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,10) -67.3201 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,11) -92.5943 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -164.4983 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -18.09 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 91.2194 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,10) 92.3659 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) 67.0918 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,12) 54.9671 calculate D2E/DX2 analytically ! ! D23 D(6,9,12,13) 91.2198 calculate D2E/DX2 analytically ! ! D24 D(6,9,12,14) -68.4734 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) 67.0918 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) -92.6014 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) 92.3737 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) -67.3195 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -18.0923 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -177.7855 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) -164.5058 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 35.801 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,1) 68.4806 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,2) 67.342 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,3) 92.6054 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -35.7722 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 177.7765 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,1) -91.2133 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,2) -92.3519 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,3) -67.0884 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 164.5339 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 18.0827 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.976754 -1.206488 0.256900 2 1 0 1.300208 -2.126289 -0.198253 3 1 0 0.822220 -1.278058 1.317573 4 6 0 1.412467 -0.000577 -0.277773 5 1 0 1.803964 -0.000839 -1.279871 6 6 0 0.977604 1.205820 0.256629 7 1 0 0.823791 1.277740 1.317352 8 1 0 1.301631 2.125227 -0.198815 9 6 0 -0.976675 1.206510 -0.256622 10 1 0 -1.299914 2.126294 0.198569 11 1 0 -0.822697 1.278107 -1.317335 12 6 0 -1.412463 0.000477 0.277828 13 1 0 -1.803994 0.000489 1.279898 14 6 0 -0.977738 -1.205738 -0.256898 15 1 0 -0.823312 -1.277261 -1.317576 16 1 0 -1.301592 -2.125436 0.198073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076021 0.000000 3 H 1.074258 1.801582 0.000000 4 C 1.389224 2.130159 2.127317 0.000000 5 H 2.121210 2.437459 3.056440 1.075858 0.000000 6 C 2.412308 3.378453 2.705438 1.389275 2.121256 7 H 2.705429 3.756520 2.555798 2.127218 3.056317 8 H 3.378394 4.251516 3.756543 2.130155 2.437453 9 C 3.146768 4.036725 3.447781 2.676846 3.199482 10 H 4.036590 5.000256 4.164761 3.479582 4.042838 11 H 3.448108 4.165211 4.022744 2.776991 2.921721 12 C 2.676856 3.479708 2.776604 2.879049 3.573770 13 H 3.199356 4.042794 2.921147 3.573788 4.423774 14 C 2.020898 2.457619 2.392496 2.676925 3.199394 15 H 2.392534 2.546187 3.106732 2.776656 2.921173 16 H 2.457394 2.631813 2.545959 3.479594 4.042612 6 7 8 9 10 6 C 0.000000 7 H 1.074227 0.000000 8 H 1.075980 1.801479 0.000000 9 C 2.020553 2.392519 2.457247 0.000000 10 H 2.457180 2.545946 2.631720 1.075958 0.000000 11 H 2.392420 3.106847 2.545873 1.074219 1.801422 12 C 2.676887 2.777201 3.479663 1.389267 2.130269 13 H 3.199561 2.921990 4.043020 2.121282 2.437707 14 C 3.146853 3.448396 4.036611 2.412248 3.378415 15 H 3.447769 4.022912 4.164605 2.705229 3.756332 16 H 4.036760 4.165531 5.000243 3.378488 4.251730 11 12 13 14 15 11 H 0.000000 12 C 2.127136 0.000000 13 H 3.056284 1.075844 0.000000 14 C 2.705190 1.389198 2.121185 0.000000 15 H 2.555368 2.127211 3.056346 1.074244 0.000000 16 H 3.756316 2.130296 2.437685 1.075976 1.801484 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 0.976753 -1.206489 0.256900 2 1 0 1.300206 -2.126290 -0.198253 3 1 0 0.822219 -1.278059 1.317573 4 6 0 1.412467 -0.000578 -0.277773 5 1 0 1.803964 -0.000841 -1.279871 6 6 0 0.977605 1.205819 0.256629 7 1 0 0.823792 1.277739 1.317352 8 1 0 1.301633 2.125226 -0.198815 9 6 0 -0.976674 1.206511 -0.256622 10 1 0 -1.299912 2.126295 0.198569 11 1 0 -0.822696 1.278108 -1.317335 12 6 0 -1.412463 0.000478 0.277828 13 1 0 -1.803994 0.000491 1.279898 14 6 0 -0.977739 -1.205737 -0.256898 15 1 0 -0.823313 -1.277260 -1.317576 16 1 0 -1.301594 -2.125435 0.198073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907971 4.0332545 2.4715862 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 231.7569115619 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) = -234.554465679 A.U. after 13 cycles Convg = 0.4773D-08 -V/T = 2.0088 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 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. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.67D-02 5.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 9.33D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.06D-05. 14 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.02D-10 1.67D-06. Inverted reduced A of dimension 194 with in-core refinement. 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 -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75414 -0.69864 -0.63359 Alpha occ. eigenvalues -- -0.55680 -0.54561 -0.47460 -0.45427 -0.43560 Alpha occ. eigenvalues -- -0.40537 -0.37429 -0.36275 -0.35921 -0.35148 Alpha occ. eigenvalues -- -0.33796 -0.25140 -0.19866 Alpha virt. eigenvalues -- 0.00319 0.05034 0.11106 0.11488 0.13351 Alpha virt. eigenvalues -- 0.14409 0.15285 0.15849 0.19325 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20558 0.22947 0.31508 0.32009 Alpha virt. eigenvalues -- 0.36213 0.36532 0.50413 0.50713 0.51346 Alpha virt. eigenvalues -- 0.52544 0.57458 0.57526 0.60768 0.63211 Alpha virt. eigenvalues -- 0.63418 0.65710 0.67286 0.73328 0.75324 Alpha virt. eigenvalues -- 0.80035 0.81751 0.82564 0.85341 0.87110 Alpha virt. eigenvalues -- 0.87623 0.88490 0.91302 0.95032 0.95388 Alpha virt. eigenvalues -- 0.96044 0.97172 0.99105 1.07673 1.17169 Alpha virt. eigenvalues -- 1.18919 1.22749 1.23580 1.37997 1.39788 Alpha virt. eigenvalues -- 1.41909 1.54302 1.56232 1.56337 1.73332 Alpha virt. eigenvalues -- 1.74433 1.74781 1.79708 1.81804 1.90154 Alpha virt. eigenvalues -- 1.99400 2.02597 2.04828 2.07412 2.08745 Alpha virt. eigenvalues -- 2.10249 2.24483 2.27070 2.27320 2.27757 Alpha virt. eigenvalues -- 2.30205 2.31000 2.33057 2.50895 2.54268 Alpha virt. eigenvalues -- 2.60295 2.60506 2.77898 2.81355 2.86802 Alpha virt. eigenvalues -- 2.89762 4.17405 4.27046 4.28242 4.41848 Alpha virt. eigenvalues -- 4.42265 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088305 0.362199 0.377032 0.566772 -0.054909 -0.046238 2 H 0.362199 0.574612 -0.042438 -0.028270 -0.007555 0.005824 3 H 0.377032 -0.042438 0.571796 -0.033459 0.005998 -0.009278 4 C 0.566772 -0.028270 -0.033459 4.786222 0.379942 0.566629 5 H -0.054909 -0.007555 0.005998 0.379942 0.617830 -0.054917 6 C -0.046238 0.005824 -0.009278 0.566629 -0.054917 5.088260 7 H -0.009282 -0.000096 0.005325 -0.033457 0.005999 0.377033 8 H 0.005825 -0.000231 -0.000096 -0.028272 -0.007556 0.362208 9 C -0.023392 0.000595 -0.000204 -0.038312 -0.001121 0.137408 10 H 0.000595 -0.000002 -0.000045 0.001936 -0.000045 -0.008711 11 H -0.000205 -0.000044 0.000080 -0.006972 0.001551 -0.020618 12 C -0.038303 0.001934 -0.006975 -0.052423 -0.000374 -0.038308 13 H -0.001127 -0.000045 0.001553 -0.000374 0.000027 -0.001121 14 C 0.137198 -0.008685 -0.020616 -0.038297 -0.001127 -0.023391 15 H -0.020609 -0.002023 0.002257 -0.006975 0.001553 -0.000205 16 H -0.008692 -0.000773 -0.002023 0.001934 -0.000045 0.000594 7 8 9 10 11 12 1 C -0.009282 0.005825 -0.023392 0.000595 -0.000205 -0.038303 2 H -0.000096 -0.000231 0.000595 -0.000002 -0.000044 0.001934 3 H 0.005325 -0.000096 -0.000204 -0.000045 0.000080 -0.006975 4 C -0.033457 -0.028272 -0.038312 0.001936 -0.006972 -0.052423 5 H 0.005999 -0.007556 -0.001121 -0.000045 0.001551 -0.000374 6 C 0.377033 0.362208 0.137408 -0.008711 -0.020618 -0.038308 7 H 0.571793 -0.042439 -0.020615 -0.002026 0.002258 -0.006971 8 H -0.042439 0.574619 -0.008706 -0.000772 -0.002026 0.001936 9 C -0.020615 -0.008706 5.088251 0.362217 0.377030 0.566631 10 H -0.002026 -0.000772 0.362217 0.574592 -0.042442 -0.028263 11 H 0.002258 -0.002026 0.377030 -0.042442 0.571811 -0.033463 12 C -0.006971 0.001936 0.566631 -0.028263 -0.033463 4.786175 13 H 0.001550 -0.000045 -0.054921 -0.007552 0.006000 0.379946 14 C -0.000205 0.000595 -0.046220 0.005824 -0.009285 0.566776 15 H 0.000080 -0.000045 -0.009284 -0.000096 0.005330 -0.033462 16 H -0.000044 -0.000002 0.005823 -0.000231 -0.000096 -0.028262 13 14 15 16 1 C -0.001127 0.137198 -0.020609 -0.008692 2 H -0.000045 -0.008685 -0.002023 -0.000773 3 H 0.001553 -0.020616 0.002257 -0.002023 4 C -0.000374 -0.038297 -0.006975 0.001934 5 H 0.000027 -0.001127 0.001553 -0.000045 6 C -0.001121 -0.023391 -0.000205 0.000594 7 H 0.001550 -0.000205 0.000080 -0.000044 8 H -0.000045 0.000595 -0.000045 -0.000002 9 C -0.054921 -0.046220 -0.009284 0.005823 10 H -0.007552 0.005824 -0.000096 -0.000231 11 H 0.006000 -0.009285 0.005330 -0.000096 12 C 0.379946 0.566776 -0.033462 -0.028262 13 H 0.617833 -0.054917 0.006000 -0.007553 14 C -0.054917 5.088283 0.377032 0.362212 15 H 0.006000 0.377032 0.571804 -0.042447 16 H -0.007553 0.362212 -0.042447 0.574584 Mulliken atomic charges: 1 1 C -0.335169 2 H 0.144999 3 H 0.151093 4 C -0.036624 5 H 0.114749 6 C -0.335170 7 H 0.151097 8 H 0.145006 9 C -0.335179 10 H 0.145022 11 H 0.151094 12 C -0.036596 13 H 0.114747 14 C -0.335178 15 H 0.151090 16 H 0.145021 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039078 4 C 0.078125 6 C -0.039067 9 C -0.039064 12 C 0.078151 14 C -0.039067 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870061 2 H 0.496930 3 H 0.367094 4 C -0.409485 5 H 0.421575 6 C -0.870148 7 H 0.367209 8 H 0.496884 9 C -0.870112 10 H 0.496933 11 H 0.367137 12 C -0.409575 13 H 0.421586 14 C -0.869987 15 H 0.367069 16 H 0.496950 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006037 2 H 0.000000 3 H 0.000000 4 C 0.012090 5 H 0.000000 6 C -0.006054 7 H 0.000000 8 H 0.000000 9 C -0.006042 10 H 0.000000 11 H 0.000000 12 C 0.012011 13 H 0.000000 14 C -0.005968 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.6018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2009 YY= -35.4637 ZZ= -36.1372 XY= 0.0026 XZ= -1.7050 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2670 YY= 2.4703 ZZ= 1.7968 XY= 0.0026 XZ= -1.7050 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0019 ZZZ= 0.0004 XYY= -0.0008 XXY= 0.0007 XXZ= -0.0005 XZZ= 0.0002 YZZ= 0.0008 YYZ= 0.0001 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7506 YYYY= -312.3957 ZZZZ= -90.7628 XXXY= 0.0160 XXXZ= -10.3572 YYYX= 0.0044 YYYZ= 0.0037 ZZZX= -1.5163 ZZZY= 0.0007 XXYY= -110.9280 XXZZ= -72.9797 YYZZ= -69.1467 XXYZ= 0.0017 YYXZ= -3.5249 ZZXY= 0.0012 N-N= 2.317569115619D+02 E-N=-1.005909260063D+03 KE= 2.325128700995D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.959 0.000 120.983 -11.602 0.005 77.549 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005793337 -0.002160077 -0.004191831 2 1 0.003716371 -0.008005781 -0.002736378 3 1 -0.000695358 -0.001042587 0.009226650 4 6 0.009023710 -0.000023387 0.004131988 5 1 0.002587875 -0.000004658 -0.009823792 6 6 -0.005863695 0.002156369 -0.004199257 7 1 -0.000712029 0.001051930 0.009252567 8 1 0.003741672 0.008026383 -0.002751122 9 6 0.005881020 0.002143240 0.004179432 10 1 -0.003747516 0.008032097 0.002767027 11 1 0.000710865 0.001053712 -0.009260472 12 6 -0.009047992 -0.000009392 -0.004109614 13 1 -0.002588194 0.000002393 0.009835491 14 6 0.005834934 -0.002159253 0.004158003 15 1 0.000701789 -0.001045759 -0.009239178 16 1 -0.003750114 -0.008015230 0.002760484 ------------------------------------------------------------------- Cartesian Forces: Max 0.009835491 RMS 0.005245592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012680167 RMS 0.003468177 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01879 0.00441 0.00598 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01865 Eigenvalues --- 0.02006 0.02193 0.02229 0.02261 0.02426 Eigenvalues --- 0.04111 0.05684 0.06679 0.07347 0.07744 Eigenvalues --- 0.08722 0.08824 0.09134 0.09298 0.11270 Eigenvalues --- 0.11504 0.11997 0.13907 0.28118 0.28273 Eigenvalues --- 0.30289 0.31167 0.31408 0.32056 0.32930 Eigenvalues --- 0.35684 0.37424 0.37709 0.38085 0.42278 Eigenvalues --- 0.49328 0.52030 Eigenvectors required to have negative eigenvalues: R13 R4 R7 R17 R6 1 -0.35929 0.35926 0.22688 -0.22683 0.22681 R14 R16 R15 R5 R8 1 -0.22681 -0.13759 -0.13755 0.13750 0.13750 RFO step: Lambda0=1.919685300D-08 Lambda=-4.42603421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01406720 RMS(Int)= 0.00039201 Iteration 2 RMS(Cart)= 0.00022400 RMS(Int)= 0.00021742 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 0.00665 0.00000 0.02384 0.02391 2.05730 R2 2.03005 0.00791 0.00000 0.02471 0.02472 2.05477 R3 2.62525 0.01265 0.00000 0.02805 0.02805 2.65330 R4 3.81894 -0.00204 0.00000 -0.04168 -0.04186 3.77709 R5 4.52123 0.00097 0.00000 -0.00425 -0.00419 4.51705 R6 4.64380 0.00273 0.00000 0.01568 0.01565 4.65945 R7 4.64423 0.00271 0.00000 0.01529 0.01526 4.65949 R8 4.52116 0.00097 0.00000 -0.00421 -0.00414 4.51702 R9 2.03308 0.01010 0.00000 0.02600 0.02600 2.05908 R10 2.62535 0.01268 0.00000 0.02796 0.02796 2.65331 R11 2.03000 0.00793 0.00000 0.02477 0.02478 2.05477 R12 2.03331 0.00668 0.00000 0.02391 0.02398 2.05729 R13 3.81829 -0.00206 0.00000 -0.04101 -0.04117 3.77712 R14 4.64340 0.00272 0.00000 0.01608 0.01605 4.65945 R15 4.52102 0.00096 0.00000 -0.00408 -0.00401 4.51701 R16 4.52121 0.00096 0.00000 -0.00420 -0.00414 4.51707 R17 4.64352 0.00272 0.00000 0.01597 0.01594 4.65947 R18 2.03327 0.00669 0.00000 0.02395 0.02402 2.05728 R19 2.02998 0.00794 0.00000 0.02478 0.02479 2.05477 R20 2.62533 0.01268 0.00000 0.02797 0.02797 2.65331 R21 2.03305 0.01011 0.00000 0.02603 0.02603 2.05908 R22 2.62520 0.01266 0.00000 0.02809 0.02809 2.65330 R23 2.03003 0.00792 0.00000 0.02473 0.02474 2.05477 R24 2.03330 0.00667 0.00000 0.02392 0.02399 2.05729 A1 1.98662 -0.00099 0.00000 -0.01530 -0.01585 1.97077 A2 2.07709 0.00103 0.00000 -0.00596 -0.00653 2.07057 A3 1.49323 -0.00022 0.00000 0.01833 0.01835 1.51158 A4 1.51969 -0.00122 0.00000 0.01844 0.01835 1.53804 A5 2.07482 -0.00019 0.00000 -0.00967 -0.01012 2.06470 A6 2.14071 0.00100 0.00000 0.01673 0.01665 2.15736 A7 1.43574 -0.00102 0.00000 0.00943 0.00955 1.44529 A8 1.77742 0.00063 0.00000 0.01953 0.01957 1.79699 A9 1.57917 -0.00021 0.00000 0.01922 0.01931 1.59848 A10 2.22205 0.00190 0.00000 0.02136 0.02125 2.24329 A11 0.76068 0.00228 0.00000 0.00448 0.00426 0.76494 A12 2.06281 -0.00005 0.00000 -0.00565 -0.00594 2.05688 A13 2.10315 -0.00007 0.00000 -0.00406 -0.00462 2.09853 A14 2.06281 -0.00006 0.00000 -0.00565 -0.00594 2.05688 A15 2.07463 -0.00018 0.00000 -0.00949 -0.00993 2.06469 A16 2.07707 0.00102 0.00000 -0.00595 -0.00651 2.07056 A17 1.77760 0.00063 0.00000 0.01938 0.01942 1.79702 A18 2.22224 0.00190 0.00000 0.02119 0.02108 2.24332 A19 1.57951 -0.00021 0.00000 0.01899 0.01908 1.59859 A20 1.98654 -0.00099 0.00000 -0.01523 -0.01577 1.97078 A21 1.43592 -0.00103 0.00000 0.00918 0.00930 1.44523 A22 2.14106 0.00100 0.00000 0.01638 0.01630 2.15736 A23 1.51981 -0.00122 0.00000 0.01837 0.01828 1.53809 A24 1.49304 -0.00022 0.00000 0.01842 0.01844 1.51147 A25 0.76071 0.00229 0.00000 0.00445 0.00423 0.76494 A26 1.77765 0.00063 0.00000 0.01935 0.01938 1.79703 A27 0.76071 0.00229 0.00000 0.00444 0.00423 0.76494 A28 1.49303 -0.00022 0.00000 0.01843 0.01845 1.51147 A29 2.14093 0.00100 0.00000 0.01647 0.01638 2.15732 A30 1.57962 -0.00021 0.00000 0.01890 0.01899 1.59861 A31 1.51975 -0.00122 0.00000 0.01841 0.01833 1.53808 A32 1.43580 -0.00103 0.00000 0.00927 0.00939 1.44519 A33 2.22227 0.00190 0.00000 0.02117 0.02106 2.24333 A34 1.98649 -0.00098 0.00000 -0.01517 -0.01571 1.97078 A35 2.07729 0.00101 0.00000 -0.00615 -0.00671 2.07058 A36 2.07451 -0.00017 0.00000 -0.00938 -0.00983 2.06469 A37 2.06288 -0.00006 0.00000 -0.00571 -0.00600 2.05689 A38 2.10310 -0.00007 0.00000 -0.00402 -0.00458 2.09852 A39 2.06283 -0.00005 0.00000 -0.00565 -0.00594 2.05689 A40 1.77737 0.00063 0.00000 0.01958 0.01961 1.79698 A41 0.76069 0.00228 0.00000 0.00447 0.00425 0.76494 A42 2.22195 0.00190 0.00000 0.02144 0.02133 2.24328 A43 1.43577 -0.00102 0.00000 0.00942 0.00954 1.44530 A44 1.51950 -0.00122 0.00000 0.01861 0.01853 1.53802 A45 1.57916 -0.00021 0.00000 0.01922 0.01932 1.59848 A46 2.14077 0.00099 0.00000 0.01669 0.01661 2.15738 A47 1.49305 -0.00021 0.00000 0.01849 0.01851 1.51156 A48 2.07470 -0.00017 0.00000 -0.00956 -0.01002 2.06469 A49 2.07741 0.00101 0.00000 -0.00626 -0.00683 2.07059 A50 1.98653 -0.00098 0.00000 -0.01521 -0.01576 1.97077 D1 0.31585 0.00068 0.00000 0.05223 0.05207 0.36792 D2 3.10290 0.00011 0.00000 0.00285 0.00272 3.10562 D3 2.87172 0.00009 0.00000 -0.00950 -0.00928 2.86244 D4 -0.62442 -0.00047 0.00000 -0.05888 -0.05863 -0.68305 D5 -1.59190 -0.00064 0.00000 0.01301 0.01294 -1.57896 D6 1.19514 -0.00120 0.00000 -0.03636 -0.03641 1.15874 D7 -1.17088 0.00108 0.00000 0.02035 0.02036 -1.15052 D8 1.61616 0.00052 0.00000 -0.02903 -0.02899 1.58718 D9 -1.61165 -0.00016 0.00000 0.01135 0.01129 -1.60036 D10 1.17540 -0.00073 0.00000 -0.03803 -0.03806 1.13734 D11 -0.95986 0.00043 0.00000 0.01140 0.01164 -0.94822 D12 0.62510 0.00047 0.00000 0.05832 0.05808 0.68318 D13 -3.10278 -0.00012 0.00000 -0.00285 -0.00273 -3.10550 D14 -1.19497 0.00120 0.00000 0.03629 0.03633 -1.15864 D15 -1.17496 0.00072 0.00000 0.03779 0.03782 -1.13713 D16 -1.61607 -0.00053 0.00000 0.02899 0.02895 -1.58713 D17 -2.87104 -0.00010 0.00000 0.00895 0.00873 -2.86231 D18 -0.31573 -0.00068 0.00000 -0.05223 -0.05208 -0.36780 D19 1.59208 0.00063 0.00000 -0.01309 -0.01302 1.57906 D20 1.61209 0.00016 0.00000 -0.01158 -0.01153 1.60056 D21 1.17097 -0.00109 0.00000 -0.02038 -0.02040 1.15057 D22 0.95936 -0.00043 0.00000 -0.01110 -0.01134 0.94801 D23 1.59209 0.00064 0.00000 -0.01308 -0.01301 1.57907 D24 -1.19509 0.00120 0.00000 0.03638 0.03642 -1.15866 D25 1.17097 -0.00109 0.00000 -0.02036 -0.02038 1.15059 D26 -1.61620 -0.00052 0.00000 0.02910 0.02905 -1.58715 D27 1.61223 0.00015 0.00000 -0.01169 -0.01163 1.60059 D28 -1.17495 0.00071 0.00000 0.03778 0.03780 -1.13714 D29 -0.31577 -0.00068 0.00000 -0.05219 -0.05203 -0.36780 D30 -3.10294 -0.00012 0.00000 -0.00272 -0.00259 -3.10554 D31 -2.87117 -0.00009 0.00000 0.00905 0.00883 -2.86234 D32 0.62485 0.00047 0.00000 0.05851 0.05827 0.68311 D33 1.19521 -0.00120 0.00000 -0.03642 -0.03646 1.15875 D34 1.17534 -0.00071 0.00000 -0.03795 -0.03799 1.13735 D35 1.61627 0.00051 0.00000 -0.02912 -0.02907 1.58720 D36 -0.62434 -0.00048 0.00000 -0.05895 -0.05870 -0.68304 D37 3.10279 0.00011 0.00000 0.00297 0.00283 3.10562 D38 -1.59197 -0.00064 0.00000 0.01306 0.01299 -1.57898 D39 -1.61184 -0.00015 0.00000 0.01152 0.01146 -1.60038 D40 -1.17091 0.00108 0.00000 0.02036 0.02038 -1.15053 D41 2.87166 0.00009 0.00000 -0.00947 -0.00925 2.86241 D42 0.31560 0.00068 0.00000 0.05244 0.05228 0.36788 Item Value Threshold Converged? Maximum Force 0.012680 0.000450 NO RMS Force 0.003468 0.000300 NO Maximum Displacement 0.037342 0.001800 NO RMS Displacement 0.013963 0.001200 NO Predicted change in Energy=-2.361108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967042 -1.217766 0.250410 2 1 0 1.315486 -2.146023 -0.199192 3 1 0 0.827181 -1.294643 1.325973 4 6 0 1.428878 -0.000562 -0.275448 5 1 0 1.818144 -0.000757 -1.293162 6 6 0 0.967994 1.217052 0.250311 7 1 0 0.828314 1.294157 1.325880 8 1 0 1.317084 2.144987 -0.199442 9 6 0 -0.967049 1.217768 -0.250353 10 1 0 -1.315433 2.145983 0.199359 11 1 0 -0.827273 1.294732 -1.325918 12 6 0 -1.428846 0.000512 0.275424 13 1 0 -1.818128 0.000618 1.293130 14 6 0 -0.967937 -1.217039 -0.250440 15 1 0 -0.828152 -1.294003 -1.326006 16 1 0 -1.317054 -2.145038 0.199153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088676 0.000000 3 H 1.087339 1.813675 0.000000 4 C 1.404067 2.149808 2.145048 0.000000 5 H 2.141985 2.460000 3.084804 1.089619 0.000000 6 C 2.434819 3.410730 2.735962 1.404073 2.141990 7 H 2.735989 3.794472 2.588800 2.145046 3.084792 8 H 3.410720 4.291011 3.794463 2.149804 2.459980 9 C 3.150127 4.065423 3.466449 2.688015 3.213962 10 H 4.065355 5.049940 4.206894 3.516297 4.081105 11 H 3.466558 4.207104 4.058892 2.805618 2.945776 12 C 2.687956 3.516280 2.805484 2.910335 3.606024 13 H 3.213860 4.081008 2.945580 3.606035 4.462217 14 C 1.998748 2.465696 2.390303 2.687966 3.213854 15 H 2.390318 2.567261 3.126199 2.805503 2.945581 16 H 2.465675 2.662507 2.567224 3.516271 4.080981 6 7 8 9 10 6 C 0.000000 7 H 1.087338 0.000000 8 H 1.088671 1.813674 0.000000 9 C 1.998764 2.390329 2.465683 0.000000 10 H 2.465674 2.567160 2.662553 1.088667 0.000000 11 H 2.390297 3.126180 2.567129 1.087337 1.813670 12 C 2.688019 2.805664 3.516306 1.404069 2.149813 13 H 3.213979 2.945840 4.081133 2.141992 2.460005 14 C 3.150139 3.466613 4.065358 2.434806 3.410716 15 H 3.466455 4.058934 4.206880 2.735930 3.794428 16 H 4.065429 4.207158 5.049938 3.410721 4.291021 11 12 13 14 15 11 H 0.000000 12 C 2.145039 0.000000 13 H 3.084791 1.089618 0.000000 14 C 2.735951 1.404065 2.141990 0.000000 15 H 2.588735 2.145036 3.084796 1.087338 0.000000 16 H 3.794436 2.149813 2.460020 1.088669 1.813669 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 0.966023 -1.217480 0.255620 2 1 0 1.317148 -2.145634 -0.192104 3 1 0 0.820407 -1.294400 1.330415 4 6 0 1.430323 -0.000141 -0.267748 5 1 0 1.825052 -0.000220 -1.283356 6 6 0 0.966266 1.217338 0.255527 7 1 0 0.820786 1.294400 1.330330 8 1 0 1.317497 2.145376 -0.192343 9 6 0 -0.966059 1.217490 -0.255528 10 1 0 -1.317126 2.145603 0.192307 11 1 0 -0.820529 1.294498 -1.330326 12 6 0 -1.430320 0.000099 0.267759 13 1 0 -1.825065 0.000089 1.283359 14 6 0 -0.966237 -1.217316 -0.255621 15 1 0 -0.820652 -1.294237 -1.330420 16 1 0 -1.317494 -2.145418 0.192089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166682 4.0176956 2.4438308 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 230.1889640411 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) = -234.556884986 A.U. after 11 cycles Convg = 0.7181D-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 -0.001447074 -0.000245652 -0.000849444 2 1 0.000333225 -0.000415247 -0.000117746 3 1 0.000149033 -0.000069803 0.000495182 4 6 0.001918557 0.000004108 0.001130459 5 1 -0.000222934 -0.000000410 -0.000632828 6 6 -0.001447091 0.000239184 -0.000849462 7 1 0.000145739 0.000070074 0.000495531 8 1 0.000336296 0.000417661 -0.000117383 9 6 0.001451382 0.000238718 0.000847722 10 1 -0.000337589 0.000419088 0.000119193 11 1 -0.000147583 0.000070579 -0.000496526 12 6 -0.001922113 0.000005081 -0.001130256 13 1 0.000223479 -0.000000437 0.000634015 14 6 0.001450912 -0.000244163 0.000847086 15 1 -0.000147784 -0.000070583 -0.000495593 16 1 -0.000336455 -0.000418196 0.000120049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922113 RMS 0.000716485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000821570 RMS 0.000227400 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 --- -0.01878 0.00468 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01657 0.01741 0.01964 Eigenvalues --- 0.02004 0.02192 0.02229 0.02260 0.02434 Eigenvalues --- 0.04110 0.05686 0.06675 0.07341 0.07737 Eigenvalues --- 0.08715 0.08820 0.09132 0.09294 0.11264 Eigenvalues --- 0.11483 0.11977 0.13898 0.28115 0.28272 Eigenvalues --- 0.30287 0.30962 0.31403 0.32051 0.32925 Eigenvalues --- 0.35664 0.37418 0.37709 0.38027 0.42273 Eigenvalues --- 0.49328 0.51691 Eigenvectors required to have negative eigenvalues: R13 R4 R7 R17 R6 1 0.36177 -0.36170 -0.22710 0.22704 -0.22702 R14 R16 R15 R5 R8 1 0.22701 0.13788 0.13786 -0.13777 -0.13777 RFO step: Lambda0=2.316904134D-11 Lambda=-1.64705062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522235 RMS(Int)= 0.00008355 Iteration 2 RMS(Cart)= 0.00005358 RMS(Int)= 0.00005540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R2 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R3 2.65330 0.00082 0.00000 0.00531 0.00531 2.65861 R4 3.77709 -0.00031 0.00000 -0.04758 -0.04759 3.72950 R5 4.51705 0.00002 0.00000 -0.02483 -0.02482 4.49223 R6 4.65945 0.00011 0.00000 -0.03018 -0.03017 4.62928 R7 4.65949 0.00011 0.00000 -0.03021 -0.03021 4.62928 R8 4.51702 0.00002 0.00000 -0.02480 -0.02479 4.49223 R9 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R10 2.65331 0.00082 0.00000 0.00530 0.00530 2.65861 R11 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R12 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R13 3.77712 -0.00031 0.00000 -0.04759 -0.04760 3.72952 R14 4.65945 0.00011 0.00000 -0.03015 -0.03015 4.62930 R15 4.51701 0.00002 0.00000 -0.02479 -0.02478 4.49223 R16 4.51707 0.00002 0.00000 -0.02485 -0.02484 4.49223 R17 4.65947 0.00011 0.00000 -0.03017 -0.03017 4.62929 R18 2.05728 0.00040 0.00000 0.00223 0.00223 2.05951 R19 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R20 2.65331 0.00082 0.00000 0.00530 0.00530 2.65861 R21 2.05908 0.00052 0.00000 0.00187 0.00187 2.06095 R22 2.65330 0.00082 0.00000 0.00531 0.00531 2.65861 R23 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R24 2.05729 0.00040 0.00000 0.00223 0.00222 2.05951 A1 1.97077 -0.00008 0.00000 -0.00600 -0.00614 1.96463 A2 2.07057 0.00002 0.00000 -0.00547 -0.00557 2.06499 A3 1.51158 0.00004 0.00000 0.00319 0.00319 1.51477 A4 1.53804 0.00002 0.00000 0.00584 0.00584 1.54388 A5 2.06470 -0.00007 0.00000 -0.00480 -0.00495 2.05976 A6 2.15736 0.00013 0.00000 0.01179 0.01178 2.16914 A7 1.44529 0.00000 0.00000 0.00572 0.00572 1.45100 A8 1.79699 0.00009 0.00000 0.00984 0.00986 1.80684 A9 1.59848 0.00006 0.00000 0.00992 0.00996 1.60844 A10 2.24329 0.00016 0.00000 0.01267 0.01269 2.25599 A11 0.76494 0.00013 0.00000 0.00414 0.00412 0.76906 A12 2.05688 -0.00005 0.00000 -0.00301 -0.00311 2.05377 A13 2.09853 0.00002 0.00000 -0.00405 -0.00423 2.09430 A14 2.05688 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A15 2.06469 -0.00007 0.00000 -0.00479 -0.00494 2.05976 A16 2.07056 0.00002 0.00000 -0.00547 -0.00556 2.06499 A17 1.79702 0.00009 0.00000 0.00981 0.00983 1.80685 A18 2.24332 0.00016 0.00000 0.01265 0.01267 2.25599 A19 1.59859 0.00006 0.00000 0.00983 0.00987 1.60846 A20 1.97078 -0.00008 0.00000 -0.00601 -0.00615 1.96463 A21 1.44523 0.00000 0.00000 0.00576 0.00576 1.45099 A22 2.15736 0.00013 0.00000 0.01178 0.01177 2.16913 A23 1.53809 0.00002 0.00000 0.00581 0.00580 1.54389 A24 1.51147 0.00004 0.00000 0.00329 0.00328 1.51476 A25 0.76494 0.00013 0.00000 0.00414 0.00412 0.76906 A26 1.79703 0.00009 0.00000 0.00980 0.00982 1.80685 A27 0.76494 0.00013 0.00000 0.00414 0.00412 0.76906 A28 1.51147 0.00004 0.00000 0.00329 0.00329 1.51476 A29 2.15732 0.00013 0.00000 0.01182 0.01181 2.16913 A30 1.59861 0.00006 0.00000 0.00981 0.00985 1.60846 A31 1.53808 0.00002 0.00000 0.00582 0.00581 1.54390 A32 1.44519 0.00000 0.00000 0.00579 0.00580 1.45098 A33 2.24333 0.00016 0.00000 0.01264 0.01266 2.25599 A34 1.97078 -0.00008 0.00000 -0.00601 -0.00615 1.96463 A35 2.07058 0.00002 0.00000 -0.00549 -0.00559 2.06500 A36 2.06469 -0.00007 0.00000 -0.00479 -0.00494 2.05975 A37 2.05689 -0.00005 0.00000 -0.00302 -0.00312 2.05377 A38 2.09852 0.00002 0.00000 -0.00404 -0.00422 2.09430 A39 2.05689 -0.00005 0.00000 -0.00302 -0.00312 2.05377 A40 1.79698 0.00009 0.00000 0.00985 0.00987 1.80685 A41 0.76494 0.00013 0.00000 0.00414 0.00412 0.76906 A42 2.24328 0.00016 0.00000 0.01269 0.01271 2.25599 A43 1.44530 0.00000 0.00000 0.00570 0.00570 1.45101 A44 1.53802 0.00002 0.00000 0.00586 0.00585 1.54388 A45 1.59848 0.00006 0.00000 0.00992 0.00996 1.60844 A46 2.15738 0.00013 0.00000 0.01177 0.01176 2.16914 A47 1.51156 0.00004 0.00000 0.00321 0.00321 1.51477 A48 2.06469 -0.00007 0.00000 -0.00479 -0.00493 2.05975 A49 2.07059 0.00002 0.00000 -0.00549 -0.00559 2.06500 A50 1.97077 -0.00008 0.00000 -0.00601 -0.00614 1.96463 D1 0.36792 0.00022 0.00000 0.02307 0.02303 0.39095 D2 3.10562 -0.00001 0.00000 -0.00495 -0.00497 3.10065 D3 2.86244 -0.00003 0.00000 -0.00542 -0.00539 2.85705 D4 -0.68305 -0.00025 0.00000 -0.03344 -0.03338 -0.71643 D5 -1.57896 0.00004 0.00000 0.01039 0.01039 -1.56857 D6 1.15874 -0.00018 0.00000 -0.01763 -0.01761 1.14113 D7 -1.15052 0.00014 0.00000 0.01402 0.01405 -1.13647 D8 1.58718 -0.00008 0.00000 -0.01400 -0.01395 1.57323 D9 -1.60036 0.00003 0.00000 0.00809 0.00805 -1.59230 D10 1.13734 -0.00020 0.00000 -0.01993 -0.01995 1.11740 D11 -0.94822 0.00010 0.00000 0.00436 0.00439 -0.94384 D12 0.68318 0.00025 0.00000 0.03332 0.03327 0.71645 D13 -3.10550 0.00001 0.00000 0.00485 0.00487 -3.10064 D14 -1.15864 0.00018 0.00000 0.01755 0.01753 -1.14111 D15 -1.13713 0.00019 0.00000 0.01976 0.01978 -1.11736 D16 -1.58713 0.00008 0.00000 0.01395 0.01391 -1.57322 D17 -2.86231 0.00003 0.00000 0.00530 0.00527 -2.85704 D18 -0.36780 -0.00022 0.00000 -0.02317 -0.02313 -0.39094 D19 1.57906 -0.00004 0.00000 -0.01047 -0.01047 1.56859 D20 1.60056 -0.00003 0.00000 -0.00826 -0.00822 1.59234 D21 1.15057 -0.00014 0.00000 -0.01406 -0.01409 1.13648 D22 0.94801 -0.00010 0.00000 -0.00420 -0.00422 0.94380 D23 1.57907 -0.00004 0.00000 -0.01048 -0.01048 1.56859 D24 -1.15866 0.00018 0.00000 0.01758 0.01755 -1.14111 D25 1.15059 -0.00014 0.00000 -0.01408 -0.01410 1.13649 D26 -1.58715 0.00008 0.00000 0.01397 0.01393 -1.57322 D27 1.60059 -0.00003 0.00000 -0.00828 -0.00824 1.59235 D28 -1.13714 0.00019 0.00000 0.01977 0.01979 -1.11736 D29 -0.36780 -0.00022 0.00000 -0.02318 -0.02314 -0.39094 D30 -3.10554 0.00001 0.00000 0.00487 0.00489 -3.10064 D31 -2.86234 0.00003 0.00000 0.00533 0.00530 -2.85704 D32 0.68311 0.00025 0.00000 0.03338 0.03333 0.71644 D33 1.15875 -0.00018 0.00000 -0.01765 -0.01762 1.14113 D34 1.13735 -0.00020 0.00000 -0.01994 -0.01995 1.11740 D35 1.58720 -0.00008 0.00000 -0.01401 -0.01397 1.57323 D36 -0.68304 -0.00025 0.00000 -0.03344 -0.03339 -0.71643 D37 3.10562 -0.00001 0.00000 -0.00494 -0.00496 3.10065 D38 -1.57898 0.00004 0.00000 0.01041 0.01041 -1.56857 D39 -1.60038 0.00003 0.00000 0.00811 0.00808 -1.59231 D40 -1.15053 0.00014 0.00000 0.01404 0.01406 -1.13647 D41 2.86241 -0.00003 0.00000 -0.00539 -0.00536 2.85705 D42 0.36788 0.00022 0.00000 0.02311 0.02307 0.39095 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023185 0.001800 NO RMS Displacement 0.005220 0.001200 NO Predicted change in Energy=-8.446528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954803 -1.218720 0.247464 2 1 0 1.311014 -2.145891 -0.201123 3 1 0 0.825030 -1.299045 1.325236 4 6 0 1.429713 -0.000546 -0.271976 5 1 0 1.814311 -0.000703 -1.292521 6 6 0 0.955729 1.217999 0.247437 7 1 0 0.826031 1.298452 1.325208 8 1 0 1.312636 2.144889 -0.201179 9 6 0 -0.954780 1.218718 -0.247486 10 1 0 -1.310989 2.145882 0.201117 11 1 0 -0.825020 1.299059 -1.325259 12 6 0 -1.429680 0.000535 0.271939 13 1 0 -1.814280 0.000676 1.292483 14 6 0 -0.955688 -1.217999 -0.247493 15 1 0 -0.825977 -1.298427 -1.325265 16 1 0 -1.312598 -2.144901 0.201097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089845 0.000000 3 H 1.088524 1.811932 0.000000 4 C 1.406878 2.149794 2.145420 0.000000 5 H 2.143332 2.458921 3.084966 1.090608 0.000000 6 C 2.436719 3.412212 2.741212 1.406877 2.143330 7 H 2.741216 3.798472 2.597497 2.145420 3.084964 8 H 3.412211 4.290780 3.798471 2.149793 2.458916 9 C 3.135695 4.056669 3.461258 2.678247 3.201086 10 H 4.056662 5.045395 4.206393 3.513177 4.075080 11 H 3.461276 4.206424 4.061765 2.807525 2.942196 12 C 2.678235 3.513166 2.807501 2.910665 3.601529 13 H 3.201064 4.075055 2.942161 3.601531 4.455213 14 C 1.973565 2.449709 2.377184 2.678233 3.201061 15 H 2.377185 2.559028 3.122656 2.807499 2.942156 16 H 2.449707 2.654264 2.559026 3.513164 4.075051 6 7 8 9 10 6 C 0.000000 7 H 1.088525 0.000000 8 H 1.089846 1.811933 0.000000 9 C 1.973574 2.377186 2.449717 0.000000 10 H 2.449719 2.559018 2.654289 1.089845 0.000000 11 H 2.377185 3.122650 2.559014 1.088525 1.811932 12 C 2.678245 2.807525 3.513174 1.406876 2.149794 13 H 3.201086 2.942199 4.075080 2.143331 2.458920 14 C 3.135692 3.461277 4.056656 2.436717 3.412211 15 H 3.461253 4.061763 4.206383 2.741207 3.798466 16 H 4.056667 4.206428 5.045391 3.412212 4.290782 11 12 13 14 15 11 H 0.000000 12 C 2.145418 0.000000 13 H 3.084964 1.090609 0.000000 14 C 2.741211 1.406878 2.143333 0.000000 15 H 2.597487 2.145418 3.084966 1.088524 0.000000 16 H 3.798467 2.149796 2.458924 1.089846 1.811932 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 0.953459 -1.218330 0.254416 2 1 0 1.313300 -2.145354 -0.191570 3 1 0 0.815888 -1.298713 1.331216 4 6 0 1.431636 0.000040 -0.261556 5 1 0 1.823644 0.000045 -1.279277 6 6 0 0.953393 1.218389 0.254400 7 1 0 0.815829 1.298784 1.331200 8 1 0 1.313173 2.145427 -0.191609 9 6 0 -0.953469 1.218331 -0.254399 10 1 0 -1.313308 2.145348 0.191604 11 1 0 -0.815909 1.298731 -1.331200 12 6 0 -1.431635 -0.000047 0.261557 13 1 0 -1.823645 -0.000067 1.279278 14 6 0 -0.953383 -1.218386 -0.254417 15 1 0 -0.815807 -1.298756 -1.331217 16 1 0 -1.313166 -2.145435 0.191565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152759 4.0592281 2.4558438 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 230.5229394434 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) = -234.556980251 A.U. after 11 cycles Convg = 0.1492D-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 -0.000213792 -0.000180404 -0.000078494 2 1 -0.000012746 0.000023433 0.000017523 3 1 0.000016705 -0.000008125 -0.000023072 4 6 0.000263490 0.000000776 0.000010939 5 1 -0.000079364 -0.000000131 0.000042284 6 6 -0.000212161 0.000180146 -0.000077374 7 1 0.000016416 0.000008072 -0.000023390 8 1 -0.000012882 -0.000023468 0.000017658 9 6 0.000212902 0.000180192 0.000076885 10 1 0.000012955 -0.000023451 -0.000017393 11 1 -0.000016491 0.000008138 0.000023533 12 6 -0.000263951 0.000000146 -0.000010818 13 1 0.000079480 -0.000000129 -0.000042324 14 6 0.000213371 -0.000180583 0.000078335 15 1 -0.000016628 -0.000008229 0.000023200 16 1 0.000012696 0.000023619 -0.000017493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263951 RMS 0.000101960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163984 RMS 0.000036103 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 --- -0.01878 0.00403 0.00598 0.00601 0.00684 Eigenvalues --- 0.01412 0.01466 0.01657 0.01741 0.01950 Eigenvalues --- 0.02003 0.02191 0.02228 0.02259 0.02432 Eigenvalues --- 0.04109 0.05683 0.06670 0.07334 0.07730 Eigenvalues --- 0.08705 0.08814 0.09125 0.09289 0.11255 Eigenvalues --- 0.11454 0.11947 0.13884 0.28111 0.28268 Eigenvalues --- 0.30284 0.30963 0.31397 0.32045 0.32921 Eigenvalues --- 0.35655 0.37409 0.37709 0.38024 0.42269 Eigenvalues --- 0.49327 0.51605 Eigenvectors required to have negative eigenvalues: R4 R13 R7 R6 R17 1 -0.36237 0.36236 -0.22701 -0.22693 0.22690 R14 R16 R15 R5 R8 1 0.22687 0.13821 0.13819 -0.13814 -0.13814 RFO step: Lambda0=1.304737395D-11 Lambda=-5.73303877D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140477 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R2 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R3 2.65861 0.00016 0.00000 0.00117 0.00117 2.65978 R4 3.72950 -0.00004 0.00000 -0.01145 -0.01145 3.71805 R5 4.49223 -0.00002 0.00000 -0.00685 -0.00685 4.48538 R6 4.62928 -0.00003 0.00000 -0.00852 -0.00852 4.62076 R7 4.62928 -0.00003 0.00000 -0.00852 -0.00852 4.62076 R8 4.49223 -0.00002 0.00000 -0.00685 -0.00684 4.48538 R9 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R10 2.65861 0.00016 0.00000 0.00117 0.00117 2.65978 R11 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R12 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R13 3.72952 -0.00004 0.00000 -0.01147 -0.01147 3.71805 R14 4.62930 -0.00003 0.00000 -0.00854 -0.00854 4.62076 R15 4.49223 -0.00002 0.00000 -0.00685 -0.00685 4.48538 R16 4.49223 -0.00002 0.00000 -0.00685 -0.00685 4.48538 R17 4.62929 -0.00003 0.00000 -0.00854 -0.00854 4.62076 R18 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R19 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R20 2.65861 0.00016 0.00000 0.00117 0.00117 2.65978 R21 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R22 2.65861 0.00016 0.00000 0.00116 0.00116 2.65978 R23 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R24 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 A1 1.96463 -0.00002 0.00000 -0.00122 -0.00123 1.96340 A2 2.06499 0.00001 0.00000 -0.00108 -0.00108 2.06391 A3 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A4 1.54388 0.00001 0.00000 0.00087 0.00087 1.54475 A5 2.05976 -0.00001 0.00000 -0.00088 -0.00089 2.05887 A6 2.16914 0.00001 0.00000 0.00246 0.00246 2.17160 A7 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A8 1.80684 0.00000 0.00000 0.00193 0.00193 1.80878 A9 1.60844 0.00001 0.00000 0.00200 0.00200 1.61044 A10 2.25599 0.00000 0.00000 0.00270 0.00270 2.25869 A11 0.76906 0.00000 0.00000 0.00108 0.00108 0.77015 A12 2.05377 -0.00002 0.00000 -0.00064 -0.00064 2.05313 A13 2.09430 0.00004 0.00000 -0.00076 -0.00077 2.09354 A14 2.05376 -0.00002 0.00000 -0.00064 -0.00064 2.05313 A15 2.05976 -0.00001 0.00000 -0.00088 -0.00089 2.05887 A16 2.06499 0.00001 0.00000 -0.00108 -0.00108 2.06391 A17 1.80685 0.00000 0.00000 0.00192 0.00193 1.80878 A18 2.25599 0.00000 0.00000 0.00270 0.00270 2.25869 A19 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A20 1.96463 -0.00002 0.00000 -0.00122 -0.00123 1.96340 A21 1.45099 0.00001 0.00000 0.00094 0.00094 1.45192 A22 2.16913 0.00001 0.00000 0.00247 0.00247 2.17160 A23 1.54389 0.00001 0.00000 0.00085 0.00085 1.54475 A24 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A25 0.76906 0.00000 0.00000 0.00109 0.00109 0.77015 A26 1.80685 0.00000 0.00000 0.00193 0.00193 1.80878 A27 0.76906 0.00000 0.00000 0.00109 0.00109 0.77015 A28 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A29 2.16913 0.00001 0.00000 0.00247 0.00247 2.17160 A30 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A31 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A32 1.45098 0.00001 0.00000 0.00094 0.00094 1.45192 A33 2.25599 0.00000 0.00000 0.00270 0.00270 2.25869 A34 1.96463 -0.00002 0.00000 -0.00122 -0.00123 1.96340 A35 2.06500 0.00001 0.00000 -0.00108 -0.00108 2.06391 A36 2.05975 -0.00001 0.00000 -0.00088 -0.00089 2.05887 A37 2.05377 -0.00002 0.00000 -0.00064 -0.00064 2.05313 A38 2.09430 0.00004 0.00000 -0.00076 -0.00076 2.09354 A39 2.05377 -0.00002 0.00000 -0.00064 -0.00064 2.05313 A40 1.80685 0.00000 0.00000 0.00193 0.00193 1.80878 A41 0.76906 0.00000 0.00000 0.00108 0.00108 0.77015 A42 2.25599 0.00000 0.00000 0.00270 0.00270 2.25869 A43 1.45101 0.00001 0.00000 0.00092 0.00092 1.45192 A44 1.54388 0.00001 0.00000 0.00087 0.00087 1.54475 A45 1.60844 0.00001 0.00000 0.00200 0.00200 1.61044 A46 2.16914 0.00001 0.00000 0.00246 0.00246 2.17160 A47 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A48 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A49 2.06500 0.00001 0.00000 -0.00108 -0.00109 2.06391 A50 1.96463 -0.00002 0.00000 -0.00122 -0.00123 1.96340 D1 0.39095 0.00003 0.00000 0.00389 0.00389 0.39484 D2 3.10065 0.00000 0.00000 -0.00137 -0.00137 3.09928 D3 2.85705 0.00000 0.00000 -0.00142 -0.00142 2.85563 D4 -0.71643 -0.00003 0.00000 -0.00668 -0.00668 -0.72311 D5 -1.56857 0.00001 0.00000 0.00177 0.00177 -1.56681 D6 1.14113 -0.00001 0.00000 -0.00349 -0.00349 1.13764 D7 -1.13647 0.00002 0.00000 0.00267 0.00267 -1.13380 D8 1.57323 -0.00001 0.00000 -0.00259 -0.00259 1.57064 D9 -1.59230 0.00000 0.00000 0.00117 0.00117 -1.59114 D10 1.11740 -0.00003 0.00000 -0.00409 -0.00409 1.11331 D11 -0.94384 0.00004 0.00000 0.00098 0.00098 -0.94285 D12 0.71645 0.00003 0.00000 0.00667 0.00666 0.72311 D13 -3.10064 0.00000 0.00000 0.00135 0.00135 -3.09928 D14 -1.14111 0.00001 0.00000 0.00347 0.00347 -1.13764 D15 -1.11736 0.00003 0.00000 0.00405 0.00405 -1.11331 D16 -1.57322 0.00001 0.00000 0.00258 0.00258 -1.57064 D17 -2.85704 0.00000 0.00000 0.00141 0.00141 -2.85563 D18 -0.39094 -0.00003 0.00000 -0.00391 -0.00390 -0.39484 D19 1.56859 -0.00001 0.00000 -0.00179 -0.00179 1.56681 D20 1.59234 0.00000 0.00000 -0.00121 -0.00121 1.59114 D21 1.13648 -0.00002 0.00000 -0.00268 -0.00268 1.13380 D22 0.94380 -0.00004 0.00000 -0.00094 -0.00094 0.94286 D23 1.56859 -0.00001 0.00000 -0.00179 -0.00179 1.56681 D24 -1.14111 0.00001 0.00000 0.00348 0.00348 -1.13764 D25 1.13649 -0.00002 0.00000 -0.00268 -0.00268 1.13380 D26 -1.57322 0.00001 0.00000 0.00258 0.00258 -1.57064 D27 1.59235 0.00000 0.00000 -0.00121 -0.00121 1.59114 D28 -1.11736 0.00003 0.00000 0.00405 0.00405 -1.11331 D29 -0.39094 -0.00003 0.00000 -0.00391 -0.00391 -0.39484 D30 -3.10064 0.00000 0.00000 0.00136 0.00136 -3.09928 D31 -2.85704 0.00000 0.00000 0.00141 0.00141 -2.85563 D32 0.71644 0.00003 0.00000 0.00667 0.00667 0.72311 D33 1.14113 -0.00001 0.00000 -0.00350 -0.00350 1.13764 D34 1.11740 -0.00003 0.00000 -0.00409 -0.00409 1.11331 D35 1.57323 -0.00001 0.00000 -0.00260 -0.00259 1.57064 D36 -0.71643 -0.00003 0.00000 -0.00668 -0.00668 -0.72311 D37 3.10065 0.00000 0.00000 -0.00137 -0.00137 3.09928 D38 -1.56857 0.00001 0.00000 0.00177 0.00177 -1.56681 D39 -1.59231 0.00000 0.00000 0.00117 0.00117 -1.59114 D40 -1.13647 0.00002 0.00000 0.00267 0.00267 -1.13380 D41 2.85705 0.00000 0.00000 -0.00142 -0.00142 2.85563 D42 0.39095 0.00003 0.00000 0.00389 0.00389 0.39484 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005602 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-2.866458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951848 -1.218984 0.246789 2 1 0 1.309288 -2.145754 -0.201739 3 1 0 0.824089 -1.300193 1.324798 4 6 0 1.429348 -0.000541 -0.271315 5 1 0 1.813210 -0.000690 -1.292063 6 6 0 0.952767 1.218265 0.246779 7 1 0 0.825068 1.299579 1.324788 8 1 0 1.310905 2.144762 -0.201756 9 6 0 -0.951815 1.218981 -0.246829 10 1 0 -1.309256 2.145751 0.201698 11 1 0 -0.824057 1.300190 -1.324839 12 6 0 -1.429316 0.000539 0.271275 13 1 0 -1.813179 0.000687 1.292023 14 6 0 -0.952735 -1.218267 -0.246819 15 1 0 -0.825036 -1.299582 -1.324828 16 1 0 -1.310873 -2.144765 0.201716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811272 0.000000 4 C 1.407494 2.149696 2.145463 0.000000 5 H 2.143420 2.458464 3.084645 1.090539 0.000000 6 C 2.437249 3.412462 2.742501 1.407494 2.143420 7 H 2.742502 3.799352 2.599773 2.145463 3.084645 8 H 3.412462 4.290516 3.799352 2.149696 2.458463 9 C 3.132293 4.054141 3.459781 2.675401 3.197730 10 H 4.054141 5.043466 4.205597 3.511447 4.072877 11 H 3.459781 4.205596 4.061890 2.807071 2.940840 12 C 2.675402 3.511448 2.807071 2.909702 3.599723 13 H 3.197731 4.072877 2.940841 3.599723 4.452886 14 C 1.967507 2.445201 2.373562 2.675402 3.197731 15 H 2.373561 2.555909 3.120919 2.807070 2.940840 16 H 2.445201 2.651041 2.555910 3.511448 4.072878 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 1.967507 2.373561 2.445200 0.000000 10 H 2.445201 2.555910 2.651041 1.089882 0.000000 11 H 2.373562 3.120919 2.555910 1.088587 1.811272 12 C 2.675402 2.807070 3.511447 1.407494 2.149696 13 H 3.197731 2.940840 4.072877 2.143420 2.458464 14 C 3.132294 3.459781 4.054141 2.437248 3.412462 15 H 3.459781 4.061890 4.205596 2.742502 3.799352 16 H 4.054141 4.205596 5.043466 3.412462 4.290516 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 3.084645 1.090539 0.000000 14 C 2.742501 1.407494 2.143420 0.000000 15 H 2.599772 2.145463 3.084645 1.088587 0.000000 16 H 3.799351 2.149696 2.458463 1.089883 1.811273 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 0.950339 -1.218628 0.254202 2 1 0 1.311602 -2.145262 -0.191534 3 1 0 0.814231 -1.299889 1.331185 4 6 0 1.431399 -0.000005 -0.260172 5 1 0 1.823187 -0.000006 -1.277903 6 6 0 0.950348 1.218621 0.254202 7 1 0 0.814239 1.299883 1.331185 8 1 0 1.311617 2.145253 -0.191534 9 6 0 -0.950338 1.218628 -0.254202 10 1 0 -1.311602 2.145263 0.191533 11 1 0 -0.814231 1.299888 -1.331186 12 6 0 -1.431399 0.000005 0.260172 13 1 0 -1.823187 0.000006 1.277903 14 6 0 -0.950348 -1.218621 -0.254202 15 1 0 -0.814239 -1.299884 -1.331185 16 1 0 -1.311617 -2.145253 0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148399 4.0709676 2.4592914 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 230.6290384678 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) = -234.556983027 A.U. after 7 cycles Convg = 0.9103D-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 -0.000000415 -0.000029308 0.000011594 2 1 -0.000001159 0.000005093 -0.000000378 3 1 0.000004324 0.000000037 -0.000003745 4 6 0.000012581 -0.000000230 -0.000037563 5 1 -0.000004343 -0.000000015 0.000008228 6 6 -0.000000730 0.000029592 0.000011535 7 1 0.000004397 -0.000000041 -0.000003694 8 1 -0.000001093 -0.000005107 -0.000000341 9 6 0.000000436 0.000029447 -0.000011631 10 1 0.000001171 -0.000005136 0.000000359 11 1 -0.000004296 -0.000000005 0.000003783 12 6 -0.000012538 -0.000000123 0.000037591 13 1 0.000004359 0.000000034 -0.000008277 14 6 0.000000595 -0.000029519 -0.000011471 15 1 -0.000004426 0.000000064 0.000003715 16 1 0.000001138 0.000005219 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037591 RMS 0.000012555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027258 RMS 0.000005431 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 --- -0.01877 0.00414 0.00598 0.00601 0.00684 Eigenvalues --- 0.01412 0.01466 0.01656 0.01741 0.01950 Eigenvalues --- 0.02003 0.02191 0.02228 0.02259 0.02431 Eigenvalues --- 0.04109 0.05681 0.06669 0.07333 0.07728 Eigenvalues --- 0.08703 0.08812 0.09124 0.09287 0.11253 Eigenvalues --- 0.11447 0.11940 0.13881 0.28110 0.28266 Eigenvalues --- 0.30283 0.30959 0.31396 0.32044 0.32920 Eigenvalues --- 0.35652 0.37407 0.37708 0.38019 0.42268 Eigenvalues --- 0.49326 0.51620 Eigenvectors required to have negative eigenvalues: R13 R4 R7 R6 R17 1 -0.36249 0.36248 0.22697 0.22689 -0.22687 R14 R16 R15 R5 R8 1 -0.22683 -0.13829 -0.13827 0.13821 0.13821 RFO step: Lambda0=6.083848703D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R6 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R7 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R10 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R15 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R17 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R22 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A4 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A7 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A10 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A11 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A13 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A22 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A23 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A24 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A29 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A30 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A31 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A32 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A44 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A47 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D2 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D3 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D4 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D5 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D6 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D7 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D8 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D9 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D10 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D12 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D13 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11336 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D18 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D22 0.94286 0.00000 0.00000 0.00001 0.00001 0.94286 D23 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D24 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D25 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D26 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D27 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D28 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D29 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D30 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D31 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D32 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D35 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D36 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D37 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D38 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D39 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D40 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D41 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D42 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.956844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3736 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4452 -DE/DX = 0.0 ! ! R7 R(2,14) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,14) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,10) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,9) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,15) 86.7983 -DE/DX = 0.0 ! ! A4 A(2,1,16) 88.5074 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9644 -DE/DX = 0.0 ! ! A6 A(3,1,15) 124.4237 -DE/DX = 0.0 ! ! A7 A(3,1,16) 83.189 -DE/DX = 0.0 ! ! A8 A(4,1,14) 103.6353 -DE/DX = 0.0 ! ! A9 A(4,1,15) 92.2714 -DE/DX = 0.0 ! ! A10 A(4,1,16) 129.4133 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.1261 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.9509 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,6,7) 117.9645 -DE/DX = 0.0 ! ! A16 A(4,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(4,6,9) 103.6353 -DE/DX = 0.0 ! ! A18 A(4,6,10) 129.4133 -DE/DX = 0.0 ! ! A19 A(4,6,11) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,10) 83.189 -DE/DX = 0.0 ! ! A22 A(7,6,11) 124.4237 -DE/DX = 0.0 ! ! A23 A(8,6,10) 88.5074 -DE/DX = 0.0 ! ! A24 A(8,6,11) 86.7983 -DE/DX = 0.0 ! ! A25 A(10,6,11) 44.1261 -DE/DX = 0.0 ! ! A26 A(6,9,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.1261 -DE/DX = 0.0 ! ! A28 A(7,9,10) 86.7983 -DE/DX = 0.0 ! ! A29 A(7,9,11) 124.4238 -DE/DX = 0.0 ! ! A30 A(7,9,12) 92.2714 -DE/DX = 0.0 ! ! A31 A(8,9,10) 88.5074 -DE/DX = 0.0 ! ! A32 A(8,9,11) 83.1891 -DE/DX = 0.0 ! ! A33 A(8,9,12) 129.4133 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9644 -DE/DX = 0.0 ! ! A37 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A38 A(9,12,14) 119.9509 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,14,12) 103.6353 -DE/DX = 0.0 ! ! A41 A(2,14,3) 44.1261 -DE/DX = 0.0 ! ! A42 A(2,14,12) 129.4132 -DE/DX = 0.0 ! ! A43 A(2,14,15) 83.1889 -DE/DX = 0.0 ! ! A44 A(2,14,16) 88.5074 -DE/DX = 0.0 ! ! A45 A(3,14,12) 92.2714 -DE/DX = 0.0 ! ! A46 A(3,14,15) 124.4236 -DE/DX = 0.0 ! ! A47 A(3,14,16) 86.7983 -DE/DX = 0.0 ! ! A48 A(12,14,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(12,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.6227 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5759 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6157 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.4312 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -89.7714 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 65.1818 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -64.9621 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 89.991 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -91.1654 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 63.7877 -DE/DX = 0.0 ! ! D11 D(4,1,14,12) -54.0216 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) 41.4311 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) -177.5758 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) -65.1818 -DE/DX = 0.0 ! ! D15 D(1,4,6,10) -63.7878 -DE/DX = 0.0 ! ! D16 D(1,4,6,11) -89.991 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -163.6157 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -22.6227 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 89.7714 -DE/DX = 0.0 ! ! D20 D(5,4,6,10) 91.1654 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) 64.9622 -DE/DX = 0.0 ! ! D22 D(4,6,9,12) 54.0216 -DE/DX = 0.0 ! ! D23 D(6,9,12,13) 89.7714 -DE/DX = 0.0 ! ! D24 D(6,9,12,14) -65.1818 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) 64.9621 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) -89.991 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) 91.1654 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) -63.7878 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -22.6228 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -177.5759 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -163.6157 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 41.4312 -DE/DX = 0.0 ! ! D33 D(9,12,14,1) 65.1817 -DE/DX = 0.0 ! ! D34 D(9,12,14,2) 63.7877 -DE/DX = 0.0 ! ! D35 D(9,12,14,3) 89.991 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -41.4311 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 177.5758 -DE/DX = 0.0 ! ! D38 D(13,12,14,1) -89.7714 -DE/DX = 0.0 ! ! D39 D(13,12,14,2) -91.1654 -DE/DX = 0.0 ! ! D40 D(13,12,14,3) -64.9622 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 163.6157 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 22.6227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951848 -1.218984 0.246789 2 1 0 1.309288 -2.145754 -0.201739 3 1 0 0.824089 -1.300193 1.324798 4 6 0 1.429348 -0.000541 -0.271315 5 1 0 1.813210 -0.000690 -1.292063 6 6 0 0.952767 1.218265 0.246779 7 1 0 0.825068 1.299579 1.324788 8 1 0 1.310905 2.144762 -0.201756 9 6 0 -0.951815 1.218981 -0.246829 10 1 0 -1.309256 2.145751 0.201698 11 1 0 -0.824057 1.300190 -1.324839 12 6 0 -1.429316 0.000539 0.271275 13 1 0 -1.813179 0.000687 1.292023 14 6 0 -0.952735 -1.218267 -0.246819 15 1 0 -0.825036 -1.299582 -1.324828 16 1 0 -1.310873 -2.144765 0.201716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811272 0.000000 4 C 1.407494 2.149696 2.145463 0.000000 5 H 2.143420 2.458464 3.084645 1.090539 0.000000 6 C 2.437249 3.412462 2.742501 1.407494 2.143420 7 H 2.742502 3.799352 2.599773 2.145463 3.084645 8 H 3.412462 4.290516 3.799352 2.149696 2.458463 9 C 3.132293 4.054141 3.459781 2.675401 3.197730 10 H 4.054141 5.043466 4.205597 3.511447 4.072877 11 H 3.459781 4.205596 4.061890 2.807071 2.940840 12 C 2.675402 3.511448 2.807071 2.909702 3.599723 13 H 3.197731 4.072877 2.940841 3.599723 4.452886 14 C 1.967507 2.445201 2.373562 2.675402 3.197731 15 H 2.373561 2.555909 3.120919 2.807070 2.940840 16 H 2.445201 2.651041 2.555910 3.511448 4.072878 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 1.967507 2.373561 2.445200 0.000000 10 H 2.445201 2.555910 2.651041 1.089882 0.000000 11 H 2.373562 3.120919 2.555910 1.088587 1.811272 12 C 2.675402 2.807070 3.511447 1.407494 2.149696 13 H 3.197731 2.940840 4.072877 2.143420 2.458464 14 C 3.132294 3.459781 4.054141 2.437248 3.412462 15 H 3.459781 4.061890 4.205596 2.742502 3.799352 16 H 4.054141 4.205596 5.043466 3.412462 4.290516 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 3.084645 1.090539 0.000000 14 C 2.742501 1.407494 2.143420 0.000000 15 H 2.599772 2.145463 3.084645 1.088587 0.000000 16 H 3.799351 2.149696 2.458463 1.089883 1.811273 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 0.950339 -1.218628 0.254202 2 1 0 1.311602 -2.145262 -0.191534 3 1 0 0.814231 -1.299889 1.331185 4 6 0 1.431399 -0.000005 -0.260172 5 1 0 1.823187 -0.000006 -1.277903 6 6 0 0.950348 1.218621 0.254202 7 1 0 0.814239 1.299883 1.331185 8 1 0 1.311617 2.145253 -0.191534 9 6 0 -0.950338 1.218628 -0.254202 10 1 0 -1.311602 2.145263 0.191533 11 1 0 -0.814231 1.299888 -1.331186 12 6 0 -1.431399 0.000005 0.260172 13 1 0 -1.823187 0.000006 1.277903 14 6 0 -0.950348 -1.218621 -0.254202 15 1 0 -0.814239 -1.299884 -1.331185 16 1 0 -1.311617 -2.145253 0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148399 4.0709676 2.4592914 ********************************************************************** 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 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359563 0.375396 0.552864 -0.053272 -0.047611 2 H 0.359563 0.577365 -0.041723 -0.028095 -0.007270 0.005478 3 H 0.375396 -0.041723 0.575623 -0.033089 0.005619 -0.008052 4 C 0.552864 -0.028095 -0.033089 4.831601 0.377857 0.552864 5 H -0.053272 -0.007270 0.005619 0.377857 0.616933 -0.053272 6 C -0.047611 0.005478 -0.008052 0.552864 -0.053272 5.092115 7 H -0.008052 -0.000122 0.004809 -0.033089 0.005619 0.375396 8 H 0.005478 -0.000204 -0.000122 -0.028095 -0.007270 0.359563 9 C -0.021659 0.000565 -0.000150 -0.040064 -0.001121 0.148789 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.000048 -0.009394 11 H -0.000150 -0.000044 0.000066 -0.007663 0.001524 -0.023418 12 C -0.040064 0.002173 -0.007663 -0.055275 -0.000547 -0.040064 13 H -0.001121 -0.000048 0.001524 -0.000547 0.000027 -0.001121 14 C 0.148789 -0.009394 -0.023418 -0.040064 -0.001121 -0.021659 15 H -0.023418 -0.002091 0.002412 -0.007663 0.001524 -0.000150 16 H -0.009394 -0.000789 -0.002091 0.002173 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008052 0.005478 -0.021659 0.000565 -0.000150 -0.040064 2 H -0.000122 -0.000204 0.000565 -0.000002 -0.000044 0.002173 3 H 0.004809 -0.000122 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.033089 -0.028095 -0.040064 0.002173 -0.007663 -0.055275 5 H 0.005619 -0.007270 -0.001121 -0.000048 0.001524 -0.000547 6 C 0.375396 0.359563 0.148789 -0.009394 -0.023418 -0.040064 7 H 0.575623 -0.041723 -0.023418 -0.002091 0.002412 -0.007663 8 H -0.041723 0.577365 -0.009394 -0.000789 -0.002091 0.002173 9 C -0.023418 -0.009394 5.092116 0.359563 0.375396 0.552864 10 H -0.002091 -0.000789 0.359563 0.577365 -0.041723 -0.028095 11 H 0.002412 -0.002091 0.375396 -0.041723 0.575623 -0.033089 12 C -0.007663 0.002173 0.552864 -0.028095 -0.033089 4.831601 13 H 0.001524 -0.000048 -0.053272 -0.007270 0.005619 0.377857 14 C -0.000150 0.000565 -0.047611 0.005478 -0.008052 0.552865 15 H 0.000066 -0.000044 -0.008052 -0.000122 0.004809 -0.033089 16 H -0.000044 -0.000002 0.005478 -0.000204 -0.000122 -0.028095 13 14 15 16 1 C -0.001121 0.148789 -0.023418 -0.009394 2 H -0.000048 -0.009394 -0.002091 -0.000789 3 H 0.001524 -0.023418 0.002412 -0.002091 4 C -0.000547 -0.040064 -0.007663 0.002173 5 H 0.000027 -0.001121 0.001524 -0.000048 6 C -0.001121 -0.021659 -0.000150 0.000565 7 H 0.001524 -0.000150 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 C -0.053272 -0.047611 -0.008052 0.005478 10 H -0.007270 0.005478 -0.000122 -0.000204 11 H 0.005619 -0.008052 0.004809 -0.000122 12 C 0.377857 0.552865 -0.033089 -0.028095 13 H 0.616933 -0.053272 0.005619 -0.007270 14 C -0.053272 5.092115 0.375396 0.359563 15 H 0.005619 0.375396 0.575623 -0.041723 16 H -0.007270 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.330028 2 H 0.144637 3 H 0.150902 4 C -0.045887 5 H 0.114867 6 C -0.330029 7 H 0.150902 8 H 0.144637 9 C -0.330029 10 H 0.144637 11 H 0.150902 12 C -0.045886 13 H 0.114867 14 C -0.330028 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068980 6 C -0.034490 9 C -0.034491 12 C 0.068981 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0557 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= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0103 YYYY= -319.8148 ZZZZ= -91.2951 XXXY= 0.0002 XXXZ= -10.2051 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= -3.3161 ZZXY= 0.0000 N-N= 2.306290384678D+02 E-N=-1.003393271841D+03 KE= 2.321957749797D+02 1|1|UNPC-CHWS-LAP79|FTS|RB3LYP|6-31G(d)|C6H10|RR1210|02-Nov-2012|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||Chair T S optimisation DFT||0,1|C,0.9518475283,-1.218983627,0.2467888402|H,1.3 092877004,-2.1457536316,-0.201739281|H,0.8240886244,-1.3001932643,1.32 47983104|C,1.4293478255,-0.0005411946,-0.271314983|H,1.8132104094,-0.0 00689583,-1.2920625967|C,0.9527665473,1.218264749,0.2467794818|H,0.825 0679666,1.2995792387,1.324788159|H,1.3109046405,2.1447617502,-0.201756 047|C,-0.9518154059,1.2189808391,-0.2468291159|H,-1.3092556496,2.14575 1231,0.201698442|H,-0.8240568869,1.3001897919,-1.3248387815|C,-1.42931 61077,0.0005387111,0.2712749513|H,-1.8131786427,0.0006872795,1.2920226 4|C,-0.9527351596,-1.2182674723,-0.2468194112|H,-0.8250361681,-1.29958 23154,-1.324828009|H,-1.3108732221,-2.1447645024,0.2017164006||Version =EM64W-G09RevC.01|State=1-A|HF=-234.556983|RMSD=9.103e-009|RMSF=1.255e -005|Dipole=-0.0000006,-0.0000012,0.0000001|Quadrupole=-3.215427,1.922 3182,1.2931089,0.0019319,-1.2070887,0.0004526|PG=C01 [X(C6H10)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 8 minutes 47.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 02 13:33:29 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\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\ts\RR1210CHAIROPTFREQDFT.chk ------------------------- Chair TS optimisation DFT ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9518475283,-1.218983627,0.2467888402 H,0,1.3092877004,-2.1457536316,-0.201739281 H,0,0.8240886244,-1.3001932643,1.3247983104 C,0,1.4293478255,-0.0005411946,-0.271314983 H,0,1.8132104094,-0.000689583,-1.2920625967 C,0,0.9527665473,1.218264749,0.2467794818 H,0,0.8250679666,1.2995792387,1.324788159 H,0,1.3109046405,2.1447617502,-0.201756047 C,0,-0.9518154059,1.2189808391,-0.2468291159 H,0,-1.3092556496,2.145751231,0.201698442 H,0,-0.8240568869,1.3001897919,-1.3248387815 C,0,-1.4293161077,0.0005387111,0.2712749513 H,0,-1.8131786427,0.0006872795,1.29202264 C,0,-0.9527351596,-1.2182674723,-0.2468194112 H,0,-0.8250361681,-1.2995823154,-1.324828009 H,0,-1.3108732221,-2.1447645024,0.2017164006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3736 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4452 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.3736 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.4452 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.4075 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2534 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 86.7983 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 88.5074 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 117.9644 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 124.4237 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 83.189 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 103.6353 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 92.2714 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 129.4133 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 44.1261 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 117.6354 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 119.9509 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 117.9645 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 118.2534 calculate D2E/DX2 analytically ! ! A17 A(4,6,9) 103.6353 calculate D2E/DX2 analytically ! ! A18 A(4,6,10) 129.4133 calculate D2E/DX2 analytically ! ! A19 A(4,6,11) 92.2714 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(7,6,10) 83.189 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 124.4237 calculate D2E/DX2 analytically ! ! A23 A(8,6,10) 88.5074 calculate D2E/DX2 analytically ! ! A24 A(8,6,11) 86.7983 calculate D2E/DX2 analytically ! ! A25 A(10,6,11) 44.1261 calculate D2E/DX2 analytically ! ! A26 A(6,9,12) 103.6353 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 44.1261 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 86.7983 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 124.4238 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 92.2714 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 88.5074 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 83.1891 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 129.4133 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 112.4944 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.2534 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 117.9644 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 117.6354 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 119.9509 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A40 A(1,14,12) 103.6353 calculate D2E/DX2 analytically ! ! A41 A(2,14,3) 44.1261 calculate D2E/DX2 analytically ! ! A42 A(2,14,12) 129.4132 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 83.1889 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 88.5074 calculate D2E/DX2 analytically ! ! A45 A(3,14,12) 92.2714 calculate D2E/DX2 analytically ! ! A46 A(3,14,15) 124.4236 calculate D2E/DX2 analytically ! ! A47 A(3,14,16) 86.7983 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 117.9645 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.2534 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 22.6227 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.5759 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 163.6157 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -41.4312 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -89.7714 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 65.1818 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -64.9621 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 89.991 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -91.1654 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 63.7877 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,12) -54.0216 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) 41.4311 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) -177.5758 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) -65.1818 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,10) -63.7878 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,11) -89.991 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -163.6157 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -22.6227 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 89.7714 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,10) 91.1654 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) 64.9622 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,12) 54.0216 calculate D2E/DX2 analytically ! ! D23 D(6,9,12,13) 89.7714 calculate D2E/DX2 analytically ! ! D24 D(6,9,12,14) -65.1818 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) 64.9621 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) -89.991 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) 91.1654 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) -63.7878 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -22.6228 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -177.5759 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) -163.6157 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 41.4312 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,1) 65.1817 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,2) 63.7877 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,3) 89.991 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -41.4311 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 177.5758 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,1) -89.7714 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,2) -91.1654 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,3) -64.9622 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 163.6157 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 22.6227 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 0.951848 -1.218984 0.246789 2 1 0 1.309288 -2.145754 -0.201739 3 1 0 0.824089 -1.300193 1.324798 4 6 0 1.429348 -0.000541 -0.271315 5 1 0 1.813210 -0.000690 -1.292063 6 6 0 0.952767 1.218265 0.246779 7 1 0 0.825068 1.299579 1.324788 8 1 0 1.310905 2.144762 -0.201756 9 6 0 -0.951815 1.218981 -0.246829 10 1 0 -1.309256 2.145751 0.201698 11 1 0 -0.824057 1.300190 -1.324839 12 6 0 -1.429316 0.000539 0.271275 13 1 0 -1.813179 0.000687 1.292023 14 6 0 -0.952735 -1.218267 -0.246819 15 1 0 -0.825036 -1.299582 -1.324828 16 1 0 -1.310873 -2.144765 0.201716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811272 0.000000 4 C 1.407494 2.149696 2.145463 0.000000 5 H 2.143420 2.458464 3.084645 1.090539 0.000000 6 C 2.437249 3.412462 2.742501 1.407494 2.143420 7 H 2.742502 3.799352 2.599773 2.145463 3.084645 8 H 3.412462 4.290516 3.799352 2.149696 2.458463 9 C 3.132293 4.054141 3.459781 2.675401 3.197730 10 H 4.054141 5.043466 4.205597 3.511447 4.072877 11 H 3.459781 4.205596 4.061890 2.807071 2.940840 12 C 2.675402 3.511448 2.807071 2.909702 3.599723 13 H 3.197731 4.072877 2.940841 3.599723 4.452886 14 C 1.967507 2.445201 2.373562 2.675402 3.197731 15 H 2.373561 2.555909 3.120919 2.807070 2.940840 16 H 2.445201 2.651041 2.555910 3.511448 4.072878 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 1.967507 2.373561 2.445200 0.000000 10 H 2.445201 2.555910 2.651041 1.089882 0.000000 11 H 2.373562 3.120919 2.555910 1.088587 1.811272 12 C 2.675402 2.807070 3.511447 1.407494 2.149696 13 H 3.197731 2.940840 4.072877 2.143420 2.458464 14 C 3.132294 3.459781 4.054141 2.437248 3.412462 15 H 3.459781 4.061890 4.205596 2.742502 3.799352 16 H 4.054141 4.205596 5.043466 3.412462 4.290516 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 H 3.084645 1.090539 0.000000 14 C 2.742501 1.407494 2.143420 0.000000 15 H 2.599772 2.145463 3.084645 1.088587 0.000000 16 H 3.799351 2.149696 2.458463 1.089883 1.811273 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 0.950339 -1.218628 0.254202 2 1 0 1.311602 -2.145262 -0.191534 3 1 0 0.814231 -1.299889 1.331185 4 6 0 1.431399 -0.000005 -0.260172 5 1 0 1.823187 -0.000006 -1.277903 6 6 0 0.950348 1.218621 0.254202 7 1 0 0.814239 1.299883 1.331185 8 1 0 1.311617 2.145253 -0.191534 9 6 0 -0.950338 1.218628 -0.254202 10 1 0 -1.311602 2.145263 0.191533 11 1 0 -0.814231 1.299888 -1.331186 12 6 0 -1.431399 0.000005 0.260172 13 1 0 -1.823187 0.000006 1.277903 14 6 0 -0.950348 -1.218621 -0.254202 15 1 0 -0.814239 -1.299884 -1.331185 16 1 0 -1.311617 -2.145253 0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148399 4.0709676 2.4592914 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 230.6290384678 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\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\ts\RR1210CHAIROPTFREQDFT.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) = -234.556983027 A.U. after 1 cycles Convg = 0.7793D-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 8.79D-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= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.03D-08. Inverted reduced A of dimension 262 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 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092116 0.359563 0.375396 0.552864 -0.053272 -0.047611 2 H 0.359563 0.577365 -0.041723 -0.028095 -0.007270 0.005478 3 H 0.375396 -0.041723 0.575623 -0.033089 0.005619 -0.008052 4 C 0.552864 -0.028095 -0.033089 4.831600 0.377857 0.552864 5 H -0.053272 -0.007270 0.005619 0.377857 0.616933 -0.053272 6 C -0.047611 0.005478 -0.008052 0.552864 -0.053272 5.092114 7 H -0.008052 -0.000122 0.004809 -0.033089 0.005619 0.375396 8 H 0.005478 -0.000204 -0.000122 -0.028095 -0.007270 0.359563 9 C -0.021659 0.000565 -0.000150 -0.040064 -0.001121 0.148790 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.000048 -0.009394 11 H -0.000150 -0.000044 0.000066 -0.007663 0.001524 -0.023418 12 C -0.040064 0.002173 -0.007663 -0.055275 -0.000547 -0.040064 13 H -0.001121 -0.000048 0.001524 -0.000547 0.000027 -0.001121 14 C 0.148789 -0.009394 -0.023418 -0.040064 -0.001121 -0.021659 15 H -0.023418 -0.002091 0.002412 -0.007663 0.001524 -0.000150 16 H -0.009394 -0.000789 -0.002091 0.002173 -0.000048 0.000565 7 8 9 10 11 12 1 C -0.008052 0.005478 -0.021659 0.000565 -0.000150 -0.040064 2 H -0.000122 -0.000204 0.000565 -0.000002 -0.000044 0.002173 3 H 0.004809 -0.000122 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.033089 -0.028095 -0.040064 0.002173 -0.007663 -0.055275 5 H 0.005619 -0.007270 -0.001121 -0.000048 0.001524 -0.000547 6 C 0.375396 0.359563 0.148790 -0.009394 -0.023418 -0.040064 7 H 0.575623 -0.041723 -0.023418 -0.002091 0.002412 -0.007663 8 H -0.041723 0.577365 -0.009394 -0.000789 -0.002091 0.002173 9 C -0.023418 -0.009394 5.092115 0.359563 0.375396 0.552864 10 H -0.002091 -0.000789 0.359563 0.577365 -0.041723 -0.028095 11 H 0.002412 -0.002091 0.375396 -0.041723 0.575623 -0.033089 12 C -0.007663 0.002173 0.552864 -0.028095 -0.033089 4.831601 13 H 0.001524 -0.000048 -0.053272 -0.007270 0.005619 0.377857 14 C -0.000150 0.000565 -0.047611 0.005478 -0.008052 0.552864 15 H 0.000066 -0.000044 -0.008052 -0.000122 0.004809 -0.033089 16 H -0.000044 -0.000002 0.005478 -0.000204 -0.000122 -0.028095 13 14 15 16 1 C -0.001121 0.148789 -0.023418 -0.009394 2 H -0.000048 -0.009394 -0.002091 -0.000789 3 H 0.001524 -0.023418 0.002412 -0.002091 4 C -0.000547 -0.040064 -0.007663 0.002173 5 H 0.000027 -0.001121 0.001524 -0.000048 6 C -0.001121 -0.021659 -0.000150 0.000565 7 H 0.001524 -0.000150 0.000066 -0.000044 8 H -0.000048 0.000565 -0.000044 -0.000002 9 C -0.053272 -0.047611 -0.008052 0.005478 10 H -0.007270 0.005478 -0.000122 -0.000204 11 H 0.005619 -0.008052 0.004809 -0.000122 12 C 0.377857 0.552864 -0.033089 -0.028095 13 H 0.616933 -0.053272 0.005619 -0.007270 14 C -0.053272 5.092116 0.375396 0.359563 15 H 0.005619 0.375396 0.575623 -0.041723 16 H -0.007270 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150902 4 C -0.045886 5 H 0.114867 6 C -0.330028 7 H 0.150901 8 H 0.144637 9 C -0.330028 10 H 0.144637 11 H 0.150901 12 C -0.045887 13 H 0.114867 14 C -0.330029 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 4 C 0.068981 6 C -0.034490 9 C -0.034490 12 C 0.068980 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126314 2 H -0.001759 3 H -0.029317 4 C -0.199729 5 H 0.009252 6 C 0.126316 7 H -0.029317 8 H -0.001759 9 C 0.126316 10 H -0.001759 11 H -0.029318 12 C -0.199730 13 H 0.009252 14 C 0.126314 15 H -0.029317 16 H -0.001759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095238 2 H 0.000000 3 H 0.000000 4 C -0.190477 5 H 0.000000 6 C 0.095239 7 H 0.000000 8 H 0.000000 9 C 0.095239 10 H 0.000000 11 H 0.000000 12 C -0.190477 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0557 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= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0103 YYYY= -319.8148 ZZZZ= -91.2951 XXXY= 0.0002 XXXZ= -10.2051 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4064 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= -3.3161 ZZXY= 0.0000 N-N= 2.306290384678D+02 E-N=-1.003393272610D+03 KE= 2.321957752821D+02 Exact polarizability: 72.864 0.000 75.898 -6.017 0.000 53.231 Approx polarizability: 136.615 0.000 119.563 -14.515 0.000 78.977 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 --- -565.5338 -0.0003 -0.0001 0.0005 21.8425 27.2463 Low frequencies --- 39.6905 194.4985 267.9729 ****** 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 -- -565.5338 194.4985 267.9398 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 3 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 4 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 8 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 9 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 11 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 12 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 15 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 16 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 4 5 6 A A A Frequencies -- 375.6136 387.7332 439.3673 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 3 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 8 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 11 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 16 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9932 518.3569 780.3220 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2473 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 2 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 3 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 6 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 7 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 15 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.5005 828.5272 882.7258 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4239 0.0000 30.2608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 2 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 3 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 4 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 5 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 6 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 7 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 8 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 10 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 11 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 12 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 13 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 14 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 15 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 16 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 13 14 15 A A A Frequencies -- 940.5660 988.7935 990.0076 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1095 0.0000 18.9009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 2 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 3 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 6 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 7 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 8 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 11 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 14 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 15 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 16 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 16 17 18 A A A Frequencies -- 1002.1504 1036.7505 1053.4077 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 2 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 3 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 6 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 7 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 8 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 11 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 15 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 16 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 19 20 21 A A A Frequencies -- 1056.0594 1127.1815 1127.5280 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 2 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 3 1 0.41 0.12 0.09 0.33 0.06 0.04 0.43 -0.02 0.12 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 5 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 6 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 7 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 8 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 9 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.03 0.03 -0.05 10 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 11 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 12 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 13 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 15 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 16 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8387 1260.0167 1271.6607 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3186 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 3 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 4 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 8 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 9 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 11 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 12 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 16 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1190 1301.6567 1439.5476 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 3 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 6 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 8 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 11 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 14 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 16 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5587 1549.5191 1550.5106 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 2 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 3 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 7 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 8 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 11 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 16 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.0678 1609.5409 3127.8819 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 3 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 7 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 8 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 11 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 15 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 16 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 34 35 36 A A A Frequencies -- 3128.9162 3132.0867 3132.6176 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2923 52.7875 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 3 1 0.05 0.01 -0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 4 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 5 1 0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 0.28 6 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 7 1 0.05 -0.01 -0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 8 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 9 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 11 1 0.05 0.01 -0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 12 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 13 1 0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 -0.28 14 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.05 -0.01 -0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 16 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 37 38 39 A A A Frequencies -- 3143.6693 3144.9502 3196.4083 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8235 0.0000 11.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 2 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 3 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 8 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 16 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 40 41 42 A A A Frequencies -- 3199.7241 3200.5395 3202.7654 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 2 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 3 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 8 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 11 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 16 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73537 443.31996 733.84602 X 0.99990 0.00000 -0.01409 Y 0.00000 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07097 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14040 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.51 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.19 1812.88 1829.63 1866.26 1872.79 2071.19 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.03 4524.88 4598.91 4603.68 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 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 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882868D-52 -52.054104 -119.859004 Total V=0 0.193279D+14 13.286186 30.592573 Vib (Bot) 0.233994D-64 -64.630795 -148.817906 Vib (Bot) 1 0.102731D+01 0.011700 0.026940 Vib (Bot) 2 0.722042D+00 -0.141437 -0.325672 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463777D+00 -0.333691 -0.768351 Vib (Bot) 5 0.393653D+00 -0.404887 -0.932286 Vib (Bot) 6 0.341361D+00 -0.466786 -1.074815 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165188 Vib (V=0) 0.512265D+01 0.709495 1.633672 Vib (V=0) 1 0.164252D+01 0.215511 0.496233 Vib (V=0) 2 0.137826D+01 0.139332 0.320824 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118197D+01 0.072608 0.167186 Vib (V=0) 5 0.113637D+01 0.055518 0.127836 Vib (V=0) 6 0.110542D+01 0.043525 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129090D+06 5.110894 11.768268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000369 -0.000029288 0.000011558 2 1 -0.000001151 0.000005057 -0.000000383 3 1 0.000004309 0.000000024 -0.000003713 4 6 0.000012508 -0.000000058 -0.000037558 5 1 -0.000004347 -0.000000041 0.000008248 6 6 -0.000000683 0.000029534 0.000011514 7 1 0.000004397 -0.000000048 -0.000003719 8 1 -0.000001114 -0.000005159 -0.000000314 9 6 0.000000498 0.000029498 -0.000011655 10 1 0.000001181 -0.000005182 0.000000347 11 1 -0.000004312 -0.000000022 0.000003810 12 6 -0.000012613 0.000000045 0.000037592 13 1 0.000004346 0.000000008 -0.000008249 14 6 0.000000654 -0.000029606 -0.000011480 15 1 -0.000004424 0.000000060 0.000003687 16 1 0.000001120 0.000005179 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037592 RMS 0.000012557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027169 RMS 0.000005432 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 --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R7 R17 1 -0.36277 0.36277 -0.23093 0.23093 -0.23093 R6 R15 R16 R8 R5 1 0.23093 -0.13743 -0.13742 0.13742 0.13742 Angle between quadratic step and forces= 75.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R6 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R7 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R10 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R15 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R16 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R17 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R22 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A4 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A7 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A10 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A11 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A13 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A14 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.45192 0.00000 0.00000 0.00000 0.00000 1.45193 A22 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A23 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A24 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A29 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A30 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A31 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A32 1.45192 0.00000 0.00000 0.00000 0.00000 1.45193 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A44 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A47 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D2 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D3 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D4 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D5 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D6 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D7 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D8 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D9 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D10 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D12 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D13 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D18 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D22 0.94286 0.00000 0.00000 0.00001 0.00001 0.94287 D23 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D24 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D25 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D26 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D27 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D28 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D29 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D30 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D31 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D32 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D35 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D36 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D37 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D38 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D39 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D40 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D41 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D42 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.418606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3736 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4452 -DE/DX = 0.0 ! ! R7 R(2,14) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,14) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,10) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,9) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,15) 86.7983 -DE/DX = 0.0 ! ! A4 A(2,1,16) 88.5074 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9644 -DE/DX = 0.0 ! ! A6 A(3,1,15) 124.4237 -DE/DX = 0.0 ! ! A7 A(3,1,16) 83.189 -DE/DX = 0.0 ! ! A8 A(4,1,14) 103.6353 -DE/DX = 0.0 ! ! A9 A(4,1,15) 92.2714 -DE/DX = 0.0 ! ! A10 A(4,1,16) 129.4133 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.1261 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.9509 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,6,7) 117.9645 -DE/DX = 0.0 ! ! A16 A(4,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(4,6,9) 103.6353 -DE/DX = 0.0 ! ! A18 A(4,6,10) 129.4133 -DE/DX = 0.0 ! ! A19 A(4,6,11) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,10) 83.189 -DE/DX = 0.0 ! ! A22 A(7,6,11) 124.4237 -DE/DX = 0.0 ! ! A23 A(8,6,10) 88.5074 -DE/DX = 0.0 ! ! A24 A(8,6,11) 86.7983 -DE/DX = 0.0 ! ! A25 A(10,6,11) 44.1261 -DE/DX = 0.0 ! ! A26 A(6,9,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.1261 -DE/DX = 0.0 ! ! A28 A(7,9,10) 86.7983 -DE/DX = 0.0 ! ! A29 A(7,9,11) 124.4238 -DE/DX = 0.0 ! ! A30 A(7,9,12) 92.2714 -DE/DX = 0.0 ! ! A31 A(8,9,10) 88.5074 -DE/DX = 0.0 ! ! A32 A(8,9,11) 83.1891 -DE/DX = 0.0 ! ! A33 A(8,9,12) 129.4133 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9644 -DE/DX = 0.0 ! ! A37 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A38 A(9,12,14) 119.9509 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,14,12) 103.6353 -DE/DX = 0.0 ! ! A41 A(2,14,3) 44.1261 -DE/DX = 0.0 ! ! A42 A(2,14,12) 129.4132 -DE/DX = 0.0 ! ! A43 A(2,14,15) 83.1889 -DE/DX = 0.0 ! ! A44 A(2,14,16) 88.5074 -DE/DX = 0.0 ! ! A45 A(3,14,12) 92.2714 -DE/DX = 0.0 ! ! A46 A(3,14,15) 124.4236 -DE/DX = 0.0 ! ! A47 A(3,14,16) 86.7983 -DE/DX = 0.0 ! ! A48 A(12,14,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(12,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.6227 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5759 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6157 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.4312 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -89.7714 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 65.1818 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -64.9621 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 89.991 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -91.1654 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 63.7877 -DE/DX = 0.0 ! ! D11 D(4,1,14,12) -54.0216 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) 41.4311 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) -177.5758 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) -65.1818 -DE/DX = 0.0 ! ! D15 D(1,4,6,10) -63.7878 -DE/DX = 0.0 ! ! D16 D(1,4,6,11) -89.991 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -163.6157 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -22.6227 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 89.7714 -DE/DX = 0.0 ! ! D20 D(5,4,6,10) 91.1654 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) 64.9622 -DE/DX = 0.0 ! ! D22 D(4,6,9,12) 54.0216 -DE/DX = 0.0 ! ! D23 D(6,9,12,13) 89.7714 -DE/DX = 0.0 ! ! D24 D(6,9,12,14) -65.1818 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) 64.9621 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) -89.991 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) 91.1654 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) -63.7878 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -22.6228 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -177.5759 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -163.6157 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 41.4312 -DE/DX = 0.0 ! ! D33 D(9,12,14,1) 65.1817 -DE/DX = 0.0 ! ! D34 D(9,12,14,2) 63.7877 -DE/DX = 0.0 ! ! D35 D(9,12,14,3) 89.991 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -41.4311 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 177.5758 -DE/DX = 0.0 ! ! D38 D(13,12,14,1) -89.7714 -DE/DX = 0.0 ! ! D39 D(13,12,14,2) -91.1654 -DE/DX = 0.0 ! ! D40 D(13,12,14,3) -64.9622 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 163.6157 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 22.6227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP79|Freq|RB3LYP|6-31G(d)|C6H10|RR1210|02-Nov-2012|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||C hair TS optimisation DFT||0,1|C,0.9518475283,-1.218983627,0.2467888402 |H,1.3092877004,-2.1457536316,-0.201739281|H,0.8240886244,-1.300193264 3,1.3247983104|C,1.4293478255,-0.0005411946,-0.271314983|H,1.813210409 4,-0.000689583,-1.2920625967|C,0.9527665473,1.218264749,0.2467794818|H ,0.8250679666,1.2995792387,1.324788159|H,1.3109046405,2.1447617502,-0. 201756047|C,-0.9518154059,1.2189808391,-0.2468291159|H,-1.3092556496,2 .145751231,0.201698442|H,-0.8240568869,1.3001897919,-1.3248387815|C,-1 .4293161077,0.0005387111,0.2712749513|H,-1.8131786427,0.0006872795,1.2 9202264|C,-0.9527351596,-1.2182674723,-0.2468194112|H,-0.8250361681,-1 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 02 13:39:20 2012.