Entering Link 1 = C:\G09W\l1.exe PID= 5496. 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 04-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Chair TS\chair_ts_ derivative_monday.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Chair_TS_derivative ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97831 -1.20531 -0.25684 H 1.30337 -2.12447 0.1984 H 0.82378 -1.27745 -1.31741 C 1.41241 0.00129 0.27768 C 0.9758 1.20711 -0.25674 H 1.80431 0.00169 1.27962 H 1.29894 2.12695 0.19849 H 0.82157 1.27882 -1.31742 C -0.97813 1.20527 0.25674 H -1.30278 2.12457 -0.19852 H -0.82404 1.27724 1.31744 C -1.41255 -0.00134 -0.27774 C -0.97592 -1.20704 0.25686 H -1.8043 -0.00173 -1.27972 H -1.29868 -2.12706 -0.19826 H -0.8217 -1.27856 1.31759 The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,13) 2.0206 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.4572 estimate D2E/DX2 ! ! R6 R(1,16) 2.3925 estimate D2E/DX2 ! ! R7 R(2,13) 2.4577 estimate D2E/DX2 ! ! R8 R(3,13) 2.3921 estimate D2E/DX2 ! ! R9 R(4,5) 1.3893 estimate D2E/DX2 ! ! R10 R(4,6) 1.0759 estimate D2E/DX2 ! ! R11 R(5,7) 1.076 estimate D2E/DX2 ! ! R12 R(5,8) 1.0742 estimate D2E/DX2 ! ! R13 R(5,9) 2.0203 calc D2E/DXDY, step= 0.0026 ! ! R14 R(5,10) 2.457 estimate D2E/DX2 ! ! R15 R(5,11) 2.3922 estimate D2E/DX2 ! ! R16 R(7,9) 2.4572 estimate D2E/DX2 ! ! R17 R(8,9) 2.3921 estimate D2E/DX2 ! ! R18 R(9,10) 1.076 estimate D2E/DX2 ! ! R19 R(9,11) 1.0742 estimate D2E/DX2 ! ! R20 R(9,12) 1.3893 estimate D2E/DX2 ! ! R21 R(12,13) 1.3893 estimate D2E/DX2 ! ! R22 R(12,14) 1.0758 estimate D2E/DX2 ! ! R23 R(13,15) 1.076 estimate D2E/DX2 ! ! R24 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8166 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.9959 estimate D2E/DX2 ! ! A3 A(2,1,15) 87.1003 estimate D2E/DX2 ! ! A4 A(2,1,16) 85.5676 estimate D2E/DX2 ! ! A5 A(3,1,4) 118.8909 estimate D2E/DX2 ! ! A6 A(3,1,15) 82.2439 estimate D2E/DX2 ! ! A7 A(3,1,16) 122.6451 estimate D2E/DX2 ! ! A8 A(4,1,13) 101.8376 estimate D2E/DX2 ! ! A9 A(4,1,15) 127.3149 estimate D2E/DX2 ! ! A10 A(4,1,16) 90.4865 estimate D2E/DX2 ! ! A11 A(15,1,16) 43.5858 estimate D2E/DX2 ! ! A12 A(1,4,5) 120.5046 estimate D2E/DX2 ! ! A13 A(1,4,6) 118.194 estimate D2E/DX2 ! ! A14 A(5,4,6) 118.1893 estimate D2E/DX2 ! ! A15 A(4,5,7) 119.0021 estimate D2E/DX2 ! ! A16 A(4,5,8) 118.8727 estimate D2E/DX2 ! ! A17 A(4,5,9) 101.8519 estimate D2E/DX2 ! ! A18 A(4,5,10) 127.3295 estimate D2E/DX2 ! ! A19 A(4,5,11) 90.5021 estimate D2E/DX2 ! ! A20 A(7,5,8) 113.8157 estimate D2E/DX2 ! ! A21 A(7,5,10) 87.0919 estimate D2E/DX2 ! ! A22 A(7,5,11) 85.5538 estimate D2E/DX2 ! ! A23 A(8,5,10) 82.2601 estimate D2E/DX2 ! ! A24 A(8,5,11) 122.6685 estimate D2E/DX2 ! ! A25 A(10,5,11) 43.5904 estimate D2E/DX2 ! ! A26 A(5,9,12) 101.8542 estimate D2E/DX2 ! ! A27 A(7,9,8) 43.588 estimate D2E/DX2 ! ! A28 A(7,9,10) 87.0826 estimate D2E/DX2 ! ! A29 A(7,9,11) 82.2617 estimate D2E/DX2 ! ! A30 A(7,9,12) 127.3288 estimate D2E/DX2 ! ! A31 A(8,9,10) 85.5434 estimate D2E/DX2 ! ! A32 A(8,9,11) 122.6686 estimate D2E/DX2 ! ! A33 A(8,9,12) 90.5036 estimate D2E/DX2 ! ! A34 A(10,9,11) 113.8168 estimate D2E/DX2 ! ! A35 A(10,9,12) 119.0048 estimate D2E/DX2 ! ! A36 A(11,9,12) 118.8738 estimate D2E/DX2 ! ! A37 A(9,12,13) 120.491 estimate D2E/DX2 ! ! A38 A(9,12,14) 118.1941 estimate D2E/DX2 ! ! A39 A(13,12,14) 118.1967 estimate D2E/DX2 ! ! A40 A(1,13,12) 101.852 estimate D2E/DX2 ! ! A41 A(2,13,3) 43.583 estimate D2E/DX2 ! ! A42 A(2,13,12) 127.3203 estimate D2E/DX2 ! ! A43 A(2,13,15) 87.0735 estimate D2E/DX2 ! ! A44 A(2,13,16) 82.2698 estimate D2E/DX2 ! ! A45 A(3,13,12) 90.5015 estimate D2E/DX2 ! ! A46 A(3,13,15) 85.5346 estimate D2E/DX2 ! ! A47 A(3,13,16) 122.6731 estimate D2E/DX2 ! ! A48 A(12,13,15) 119.014 estimate D2E/DX2 ! ! A49 A(12,13,16) 118.8712 estimate D2E/DX2 ! ! A50 A(15,13,16) 113.8152 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.7931 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -18.0907 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 35.7845 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -164.5131 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -68.4655 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 91.2368 estimate D2E/DX2 ! ! D7 D(15,1,4,5) -67.3238 estimate D2E/DX2 ! ! D8 D(15,1,4,6) 92.3785 estimate D2E/DX2 ! ! D9 D(16,1,4,5) -92.5917 estimate D2E/DX2 ! ! D10 D(16,1,4,6) 67.1106 estimate D2E/DX2 ! ! D11 D(4,1,13,12) 54.9845 estimate D2E/DX2 ! ! D12 D(1,4,5,7) 177.7949 estimate D2E/DX2 ! ! D13 D(1,4,5,8) -35.8069 estimate D2E/DX2 ! ! D14 D(1,4,5,9) 68.4688 estimate D2E/DX2 ! ! D15 D(1,4,5,10) 67.3194 estimate D2E/DX2 ! ! D16 D(1,4,5,11) 92.601 estimate D2E/DX2 ! ! D17 D(6,4,5,7) 18.0916 estimate D2E/DX2 ! ! D18 D(6,4,5,8) 164.4899 estimate D2E/DX2 ! ! D19 D(6,4,5,9) -91.2344 estimate D2E/DX2 ! ! D20 D(6,4,5,10) -92.3838 estimate D2E/DX2 ! ! D21 D(6,4,5,11) -67.1023 estimate D2E/DX2 ! ! D22 D(4,5,9,12) -54.9757 estimate D2E/DX2 ! ! D23 D(5,9,12,13) 68.4623 estimate D2E/DX2 ! ! D24 D(5,9,12,14) -91.2228 estimate D2E/DX2 ! ! D25 D(7,9,12,13) 67.3134 estimate D2E/DX2 ! ! D26 D(7,9,12,14) -92.3717 estimate D2E/DX2 ! ! D27 D(8,9,12,13) 92.5939 estimate D2E/DX2 ! ! D28 D(8,9,12,14) -67.0912 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 177.7766 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 18.0916 estimate D2E/DX2 ! ! D31 D(11,9,12,13) -35.8156 estimate D2E/DX2 ! ! D32 D(11,9,12,14) 164.4993 estimate D2E/DX2 ! ! D33 D(9,12,13,1) -68.4654 estimate D2E/DX2 ! ! D34 D(9,12,13,2) -67.3174 estimate D2E/DX2 ! ! D35 D(9,12,13,3) -92.5976 estimate D2E/DX2 ! ! D36 D(9,12,13,15) -177.7688 estimate D2E/DX2 ! ! D37 D(9,12,13,16) 35.8148 estimate D2E/DX2 ! ! D38 D(14,12,13,1) 91.2192 estimate D2E/DX2 ! ! D39 D(14,12,13,2) 92.3672 estimate D2E/DX2 ! ! D40 D(14,12,13,3) 67.087 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -18.0842 estimate D2E/DX2 ! ! D42 D(14,12,13,16) -164.5007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.978305 -1.205307 -0.256836 2 1 0 1.303365 -2.124466 0.198400 3 1 0 0.823783 -1.277445 -1.317413 4 6 0 1.412413 0.001292 0.277679 5 6 0 0.975803 1.207112 -0.256740 6 1 0 1.804312 0.001688 1.279618 7 1 0 1.298935 2.126949 0.198493 8 1 0 0.821572 1.278823 -1.317417 9 6 0 -0.978131 1.205273 0.256743 10 1 0 -1.302777 2.124565 -0.198520 11 1 0 -0.824039 1.277243 1.317437 12 6 0 -1.412548 -0.001335 -0.277737 13 6 0 -0.975922 -1.207037 0.256859 14 1 0 -1.804300 -0.001728 -1.279724 15 1 0 -1.298678 -2.127064 -0.198262 16 1 0 -0.821695 -1.278555 1.317585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075991 0.000000 3 H 1.074199 1.801425 0.000000 4 C 1.389258 2.130029 2.127433 0.000000 5 C 2.412420 3.378441 2.705764 1.389329 0.000000 6 H 2.121277 2.437316 3.056499 1.075856 2.121290 7 H 3.378470 4.251417 3.756812 2.130156 1.075989 8 H 2.705605 3.756621 2.556269 2.127325 1.074228 9 C 3.146792 4.036804 3.448007 2.676697 2.020279 10 H 4.036680 5.000379 4.165075 3.479556 2.457038 11 H 3.448164 4.165299 4.022957 2.776844 2.392150 12 C 2.676969 3.480025 2.776789 2.879045 2.676753 13 C 2.020616 2.457691 2.392118 2.676684 3.146606 14 H 3.199655 4.043322 2.921591 3.573899 3.199494 15 H 2.457177 2.632105 2.545426 3.479430 4.036510 16 H 2.392523 2.546374 3.106576 2.776806 3.447904 6 7 8 9 10 6 H 0.000000 7 H 2.437411 0.000000 8 H 3.056377 1.801437 0.000000 9 C 3.199512 2.457216 2.392137 0.000000 10 H 4.042957 2.631830 2.545598 1.075991 0.000000 11 H 2.921763 2.545792 3.106524 1.074242 1.801463 12 C 3.574011 3.479731 2.776874 1.389349 2.130206 13 C 3.199493 4.036563 3.448018 2.412311 3.378428 14 H 4.424062 4.043075 2.921718 2.121353 2.437550 15 H 4.042804 5.000163 4.165097 3.378498 4.251631 16 H 2.921708 4.164961 4.022902 2.705413 3.756493 11 12 13 14 15 11 H 0.000000 12 C 2.127366 0.000000 13 C 2.705465 1.389299 0.000000 14 H 3.056456 1.075847 2.121336 0.000000 15 H 3.756585 2.130260 1.075991 2.437677 0.000000 16 H 2.555799 2.127311 1.074263 3.056438 1.801464 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 0.978306 -1.205306 -0.256836 2 1 0 1.303366 -2.124465 0.198400 3 1 0 0.823784 -1.277444 -1.317413 4 6 0 1.412413 0.001293 0.277679 5 6 0 0.975802 1.207113 -0.256740 6 1 0 1.804312 0.001689 1.279618 7 1 0 1.298934 2.126950 0.198493 8 1 0 0.821571 1.278824 -1.317417 9 6 0 -0.978132 1.205272 0.256743 10 1 0 -1.302778 2.124564 -0.198520 11 1 0 -0.824040 1.277243 1.317437 12 6 0 -1.412548 -0.001336 -0.277737 13 6 0 -0.975921 -1.207038 0.256859 14 1 0 -1.804300 -0.001729 -1.279724 15 1 0 -1.298677 -2.127065 -0.198262 16 1 0 -0.821694 -1.278555 1.317585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905892 4.0336658 2.4716429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7573349558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687320. SCF Done: E(RHF) = -231.619322434 A.U. after 10 cycles Convg = 0.8145D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03223 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65469 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50794 -0.50752 -0.50296 Alpha occ. eigenvalues -- -0.47903 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20678 0.28003 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53025 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57353 0.87999 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98265 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12133 1.14697 1.20023 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48857 1.61264 1.62733 1.67682 Alpha virt. eigenvalues -- 1.77718 1.95840 2.00061 2.28234 2.30808 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373062 0.387646 0.397090 0.438537 -0.112826 -0.042371 2 H 0.387646 0.471774 -0.024084 -0.044505 0.003386 -0.002379 3 H 0.397090 -0.024084 0.474346 -0.049699 0.000554 0.002273 4 C 0.438537 -0.044505 -0.049699 5.303731 0.438348 0.407691 5 C -0.112826 0.003386 0.000554 0.438348 5.373200 -0.042376 6 H -0.042371 -0.002379 0.002273 0.407691 -0.042376 0.468709 7 H 0.003385 -0.000062 -0.000042 -0.044484 0.387641 -0.002378 8 H 0.000553 -0.000042 0.001853 -0.049723 0.397082 0.002274 9 C -0.018433 0.000187 0.000461 -0.055815 0.093425 0.000218 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010560 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006388 -0.021016 0.000398 12 C -0.055783 0.001082 -0.006388 -0.052662 -0.055831 0.000011 13 C 0.093206 -0.010516 -0.021007 -0.055810 -0.018447 0.000216 14 H 0.000216 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H -0.010545 -0.000292 -0.000563 0.001083 0.000187 -0.000016 16 H -0.020985 -0.000561 0.000959 -0.006391 0.000460 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000553 -0.018433 0.000187 0.000460 -0.055783 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001082 3 H -0.000042 0.001853 0.000461 -0.000011 -0.000005 -0.006388 4 C -0.044484 -0.049723 -0.055815 0.001084 -0.006388 -0.052662 5 C 0.387641 0.397082 0.093425 -0.010560 -0.021016 -0.055831 6 H -0.002378 0.002274 0.000218 -0.000016 0.000398 0.000011 7 H 0.471775 -0.024080 -0.010547 -0.000292 -0.000563 0.001084 8 H -0.024080 0.474395 -0.021011 -0.000563 0.000960 -0.006385 9 C -0.010547 -0.021011 5.373120 0.387636 0.397074 0.438373 10 H -0.000292 -0.000563 0.387636 0.471766 -0.024076 -0.044476 11 H -0.000563 0.000960 0.397074 -0.024076 0.474398 -0.049716 12 C 0.001084 -0.006385 0.438373 -0.044476 -0.049716 5.303767 13 C 0.000187 0.000461 -0.112878 0.003386 0.000554 0.438552 14 H -0.000016 0.000398 -0.042370 -0.002377 0.002273 0.407687 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044469 16 H -0.000011 -0.000005 0.000551 -0.000042 0.001855 -0.049732 13 14 15 16 1 C 0.093206 0.000216 -0.010545 -0.020985 2 H -0.010516 -0.000016 -0.000292 -0.000561 3 H -0.021007 0.000398 -0.000563 0.000959 4 C -0.055810 0.000010 0.001083 -0.006391 5 C -0.018447 0.000217 0.000187 0.000460 6 H 0.000216 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112878 -0.042370 0.003386 0.000551 10 H 0.003386 -0.002377 -0.000062 -0.000042 11 H 0.000554 0.002273 -0.000042 0.001855 12 C 0.438552 0.407687 -0.044469 -0.049732 13 C 5.373093 -0.042365 0.387634 0.397084 14 H -0.042365 0.468719 -0.002376 0.002274 15 H 0.387634 -0.002376 0.471758 -0.024083 16 H 0.397084 0.002274 -0.024083 0.474403 Mulliken atomic charges: 1 1 C -0.433398 2 H 0.218394 3 H 0.223867 4 C -0.225006 5 C -0.433444 6 H 0.207348 7 H 0.218404 8 H 0.223846 9 C -0.433375 10 H 0.218416 11 H 0.223845 12 C -0.225111 13 C -0.433350 14 H 0.207327 15 H 0.218413 16 H 0.223825 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008863 4 C -0.017658 5 C 0.008805 9 C 0.008886 12 C -0.017785 13 C 0.008888 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0001 Z= 0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3741 YY= -35.6424 ZZ= -36.8764 XY= -0.0090 XZ= 2.0258 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3219 ZZ= 2.0879 XY= -0.0090 XZ= 2.0258 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0079 YYY= -0.0020 ZZZ= 0.0001 XYY= 0.0020 XXY= 0.0001 XXZ= 0.0019 XZZ= -0.0006 YZZ= -0.0002 YYZ= -0.0018 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6425 YYYY= -308.2263 ZZZZ= -86.4996 XXXY= -0.0628 XXXZ= 13.2391 YYYX= -0.0195 YYYZ= 0.0140 ZZZX= 2.6562 ZZZY= 0.0040 XXYY= -111.4759 XXZZ= -73.4641 YYZZ= -68.8270 XXYZ= 0.0036 YYXZ= 4.0237 ZZXY= -0.0016 N-N= 2.317573349558D+02 E-N=-1.001855241070D+03 KE= 2.312263670665D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043694 0.000039957 0.000062787 2 1 -0.000038933 -0.000014294 0.000009758 3 1 0.000015758 0.000022858 -0.000026688 4 6 0.000005091 -0.000002805 -0.000057018 5 6 -0.000031264 -0.000019069 0.000016300 6 1 0.000001298 -0.000008597 -0.000008668 7 1 -0.000013225 0.000006848 0.000008433 8 1 0.000006094 -0.000003209 -0.000011497 9 6 0.000027309 -0.000007993 -0.000025529 10 1 -0.000000230 0.000003335 -0.000000076 11 1 -0.000010287 -0.000004480 0.000000991 12 6 0.000053805 -0.000043651 0.000052264 13 6 -0.000066317 0.000024743 0.000004687 14 1 -0.000000709 -0.000000808 0.000002816 15 1 -0.000005286 0.000004692 -0.000008355 16 1 0.000013202 0.000002471 -0.000020206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066317 RMS 0.000025472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072707 RMS 0.000011332 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016467 RMS(Int)= 0.00038057 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978739 -1.205292 -0.256891 2 1 0 1.303397 -2.124378 0.198247 3 1 0 0.823902 -1.277400 -1.317308 4 6 0 1.412704 0.001276 0.277700 5 6 0 0.975877 1.207073 -0.256705 6 1 0 1.804584 0.001726 1.279646 7 1 0 1.298897 2.126898 0.198553 8 1 0 0.821630 1.278744 -1.317368 9 6 0 -0.978204 1.205234 0.256708 10 1 0 -1.302739 2.124514 -0.198580 11 1 0 -0.824097 1.277164 1.317388 12 6 0 -1.412839 -0.001351 -0.277758 13 6 0 -0.976356 -1.207022 0.256914 14 1 0 -1.804572 -0.001691 -1.279752 15 1 0 -1.298710 -2.126976 -0.198108 16 1 0 -0.821814 -1.278510 1.317480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 H 1.074085 1.801165 0.000000 4 C 1.389215 2.129945 2.127381 0.000000 5 C 2.412366 3.378286 2.705658 1.389371 0.000000 6 H 2.121287 2.437403 3.056480 1.075856 2.121319 7 H 3.378374 4.251278 3.756687 2.130137 1.075955 8 H 2.705499 3.756385 2.556145 2.127330 1.074214 9 C 3.147069 4.036761 3.447983 2.677013 2.020403 10 H 4.036848 5.000249 4.164993 3.479742 2.457064 11 H 3.448356 4.165236 4.022850 2.777070 2.392193 12 C 2.677602 3.480195 2.777044 2.879623 2.677068 13 C 2.021484 2.458100 2.392501 2.677317 3.146883 14 H 3.200269 4.043483 2.921938 3.574427 3.199786 15 H 2.457587 2.632122 2.545559 3.479600 4.036467 16 H 2.392906 2.546507 3.106525 2.777061 3.447880 6 7 8 9 10 6 H 0.000000 7 H 2.437383 0.000000 8 H 3.056380 1.801434 0.000000 9 C 3.199804 2.457241 2.392180 0.000000 10 H 4.043122 2.631772 2.545576 1.075957 0.000000 11 H 2.922008 2.545769 3.106503 1.074228 1.801460 12 C 3.574538 3.479917 2.777100 1.389391 2.130186 13 C 3.200106 4.036732 3.448210 2.412257 3.378333 14 H 4.424538 4.043240 2.921962 2.121382 2.437522 15 H 4.042965 5.000034 4.165034 3.378344 4.251492 16 H 2.922054 4.164879 4.022795 2.705306 3.756368 11 12 13 14 15 11 H 0.000000 12 C 2.127371 0.000000 13 C 2.705359 1.389257 0.000000 14 H 3.056459 1.075847 2.121346 0.000000 15 H 3.756349 2.130176 1.075766 2.437763 0.000000 16 H 2.555675 2.127259 1.074148 3.056419 1.801203 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 0.978731 -1.205289 -0.256891 2 1 0 1.303383 -2.124378 0.198246 3 1 0 0.823894 -1.277397 -1.317309 4 6 0 1.412704 0.001276 0.277700 5 6 0 0.975885 1.207075 -0.256705 6 1 0 1.804584 0.001722 1.279646 7 1 0 1.298911 2.126897 0.198553 8 1 0 0.821638 1.278747 -1.317368 9 6 0 -0.978196 1.205249 0.256708 10 1 0 -1.302724 2.124531 -0.198580 11 1 0 -0.824088 1.277178 1.317388 12 6 0 -1.412839 -0.001333 -0.277758 13 6 0 -0.976364 -1.207007 0.256914 14 1 0 -1.804572 -0.001670 -1.279752 15 1 0 -1.298724 -2.126959 -0.198109 16 1 0 -0.821823 -1.278496 1.317480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908055 4.0321906 2.4711461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7457873376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.619322376 A.U. after 8 cycles Convg = 0.4465D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062222 0.000216028 0.000086436 2 1 0.000016932 -0.000145629 0.000087918 3 1 -0.000004423 0.000029942 -0.000104091 4 6 -0.000078007 -0.000100937 -0.000073082 5 6 -0.000146280 0.000004732 0.000019798 6 1 0.000003124 -0.000014506 -0.000010338 7 1 -0.000000074 0.000031318 0.000008254 8 1 0.000018231 0.000000582 -0.000024209 9 6 0.000142279 0.000016030 -0.000029017 10 1 -0.000013425 0.000027780 0.000000098 11 1 -0.000022432 -0.000000711 0.000013700 12 6 0.000137034 -0.000141578 0.000068352 13 6 -0.000085224 0.000200725 -0.000019098 14 1 -0.000002515 -0.000006727 0.000004480 15 1 -0.000060754 -0.000126679 -0.000086470 16 1 0.000033312 0.000009632 0.000057271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216028 RMS 0.000077845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145992 RMS 0.000032175 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016468 RMS(Int)= 0.00038055 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978232 -1.205346 -0.256871 2 1 0 1.303403 -2.124517 0.198340 3 1 0 0.823725 -1.277524 -1.317462 4 6 0 1.412122 0.001276 0.277658 5 6 0 0.975369 1.207127 -0.256685 6 1 0 1.804040 0.001725 1.279590 7 1 0 1.298903 2.127037 0.198647 8 1 0 0.821453 1.278868 -1.317522 9 6 0 -0.977697 1.205289 0.256688 10 1 0 -1.302745 2.124653 -0.198674 11 1 0 -0.823920 1.277288 1.317542 12 6 0 -1.412257 -0.001351 -0.277716 13 6 0 -0.975848 -1.207076 0.256894 14 1 0 -1.804028 -0.001690 -1.279696 15 1 0 -1.298716 -2.127116 -0.198202 16 1 0 -0.821637 -1.278634 1.317634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 H 1.074213 1.801428 0.000000 4 C 1.389215 2.130049 2.127428 0.000000 5 C 2.412474 3.378536 2.705870 1.389371 0.000000 6 H 2.121248 2.437344 3.056497 1.075856 2.121280 7 H 3.378624 4.251557 3.757049 2.130240 1.076214 8 H 2.705712 3.756746 2.556393 2.127376 1.074343 9 C 3.146515 4.036636 3.447815 2.676065 2.019411 10 H 4.036723 5.000508 4.165138 3.479386 2.456628 11 H 3.448187 4.165381 4.023064 2.776589 2.391767 12 C 2.676654 3.479839 2.776564 2.878466 2.676120 13 C 2.020492 2.457665 2.392075 2.676369 3.146329 14 H 3.199363 4.043157 2.921347 3.573372 3.198881 15 H 2.457151 2.632163 2.545448 3.479244 4.036342 16 H 2.392481 2.546396 3.106597 2.776581 3.447712 6 7 8 9 10 6 H 0.000000 7 H 2.437325 0.000000 8 H 3.056396 1.801698 0.000000 9 C 3.198899 2.456806 2.391754 0.000000 10 H 4.042796 2.631813 2.545465 1.076216 0.000000 11 H 2.921416 2.545659 3.106576 1.074357 1.801724 12 C 3.573483 3.479561 2.776619 1.389391 2.130289 13 C 3.199201 4.036607 3.448042 2.412365 3.378583 14 H 4.423586 4.042914 2.921371 2.121343 2.437464 15 H 4.042639 5.000293 4.165179 3.378594 4.251770 16 H 2.921463 4.165023 4.023009 2.705519 3.756729 11 12 13 14 15 11 H 0.000000 12 C 2.127418 0.000000 13 C 2.705572 1.389257 0.000000 14 H 3.056475 1.075847 2.121307 0.000000 15 H 3.756710 2.130279 1.076025 2.437704 0.000000 16 H 2.555923 2.127305 1.074276 3.056436 1.801467 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 0.978242 -1.205329 -0.256871 2 1 0 1.303422 -2.124497 0.198340 3 1 0 0.823737 -1.277508 -1.317462 4 6 0 1.412122 0.001297 0.277658 5 6 0 0.975358 1.207144 -0.256685 6 1 0 1.804040 0.001750 1.279590 7 1 0 1.298884 2.127057 0.198646 8 1 0 0.821442 1.278883 -1.317522 9 6 0 -0.977707 1.205289 0.256687 10 1 0 -1.302764 2.124650 -0.198674 11 1 0 -0.823931 1.277289 1.317542 12 6 0 -1.412257 -0.001354 -0.277716 13 6 0 -0.975838 -1.207076 0.256894 14 1 0 -1.804028 -0.001697 -1.279696 15 1 0 -1.298698 -2.127118 -0.198202 16 1 0 -0.821626 -1.278633 1.317634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903729 4.0351417 2.4721398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7688839193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.619322382 A.U. after 7 cycles Convg = 0.2646D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158759 0.000064080 0.000059329 2 1 -0.000052125 0.000010144 0.000009941 3 1 0.000003614 0.000026624 -0.000013982 4 6 0.000088390 -0.000100929 -0.000040958 5 6 -0.000050023 0.000156929 -0.000007603 6 1 -0.000000481 -0.000014516 -0.000007014 7 1 -0.000068812 -0.000124486 -0.000069712 8 1 0.000026197 0.000003926 0.000066125 9 6 0.000045783 0.000168019 -0.000001606 10 1 0.000055558 -0.000127866 0.000078054 11 1 -0.000030400 0.000002625 -0.000076621 12 6 -0.000029347 -0.000141891 0.000036200 13 6 -0.000181408 0.000048654 0.000008155 14 1 0.000001090 -0.000006729 0.000001151 15 1 0.000007866 0.000029158 -0.000008542 16 1 0.000025338 0.000006260 -0.000032916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181408 RMS 0.000070276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125066 RMS 0.000029003 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03394 0.01382 0.02271 0.02297 0.03265 Eigenvalues --- 0.03813 0.04366 0.05250 0.05334 0.05441 Eigenvalues --- 0.05673 0.06341 0.06385 0.06646 0.06663 Eigenvalues --- 0.10179 0.11205 0.11239 0.12895 0.14137 Eigenvalues --- 0.14507 0.14586 0.14762 0.14978 0.15128 Eigenvalues --- 0.15293 0.15297 0.18101 0.28673 0.28688 Eigenvalues --- 0.30416 0.31169 0.31696 0.32029 0.32551 Eigenvalues --- 0.33502 0.36500 0.36501 0.41445 0.45355 Eigenvalues --- 0.47439 0.47504 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R14 R7 1 -0.36932 0.35386 -0.23656 -0.23652 0.22524 R5 R17 R15 R6 R8 1 0.22509 -0.16577 -0.16576 0.15241 0.15238 RFO step: Lambda0=2.955923825D-08 Lambda=-7.28585253D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008234 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00001 0.00000 0.00002 0.00002 2.03335 R2 2.02994 0.00001 0.00000 0.00006 0.00006 2.03000 R3 2.62532 -0.00004 0.00000 0.00001 0.00001 2.62533 R4 3.81841 0.00001 0.00000 -0.00024 -0.00024 3.81817 R5 4.64339 0.00001 0.00000 -0.00008 -0.00008 4.64331 R6 4.52121 -0.00001 0.00000 -0.00020 -0.00020 4.52102 R7 4.64436 -0.00002 0.00000 -0.00049 -0.00049 4.64387 R8 4.52045 0.00002 0.00000 0.00006 0.00006 4.52051 R9 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R10 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R11 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R12 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R13 3.81777 -0.00001 0.00000 0.00044 0.00044 3.81821 R14 4.64313 0.00000 0.00000 0.00030 0.00030 4.64343 R15 4.52051 0.00000 0.00000 0.00030 0.00030 4.52081 R16 4.64346 -0.00001 0.00000 0.00016 0.00016 4.64363 R17 4.52048 0.00000 0.00000 0.00029 0.00029 4.52077 R18 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R19 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R20 2.62549 -0.00003 0.00000 -0.00016 -0.00016 2.62533 R21 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62533 R22 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R23 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R24 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 A1 1.98647 0.00001 0.00000 0.00001 0.00001 1.98649 A2 2.07687 0.00003 0.00000 0.00016 0.00016 2.07703 A3 1.52019 -0.00002 0.00000 -0.00014 -0.00014 1.52005 A4 1.49344 -0.00001 0.00000 -0.00015 -0.00015 1.49329 A5 2.07504 -0.00003 0.00000 -0.00023 -0.00023 2.07481 A6 1.43543 0.00001 0.00000 0.00011 0.00011 1.43554 A7 2.14056 0.00000 0.00000 0.00015 0.00015 2.14071 A8 1.77740 0.00001 0.00000 0.00013 0.00013 1.77754 A9 2.22206 0.00000 0.00000 0.00013 0.00013 2.22219 A10 1.57929 0.00001 0.00000 0.00016 0.00016 1.57944 A11 0.76072 0.00000 0.00000 0.00004 0.00004 0.76075 A12 2.10320 -0.00001 0.00000 0.00002 0.00002 2.10322 A13 2.06287 0.00000 0.00000 -0.00008 -0.00008 2.06280 A14 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 A15 2.07698 0.00000 0.00000 0.00008 0.00008 2.07706 A16 2.07472 -0.00001 0.00000 0.00001 0.00001 2.07473 A17 1.77765 0.00000 0.00000 -0.00005 -0.00005 1.77760 A18 2.22232 0.00000 0.00000 -0.00008 -0.00008 2.22224 A19 1.57956 0.00000 0.00000 -0.00004 -0.00004 1.57952 A20 1.98646 0.00000 0.00000 0.00006 0.00006 1.98651 A21 1.52004 0.00000 0.00000 -0.00013 -0.00013 1.51991 A22 1.49319 0.00000 0.00000 -0.00011 -0.00011 1.49309 A23 1.43571 0.00000 0.00000 -0.00004 -0.00004 1.43567 A24 2.14097 0.00000 0.00000 -0.00009 -0.00009 2.14087 A25 0.76080 0.00000 0.00000 -0.00004 -0.00004 0.76076 A26 1.77769 0.00000 0.00000 -0.00008 -0.00008 1.77761 A27 0.76075 0.00000 0.00000 -0.00002 -0.00002 0.76074 A28 1.51988 0.00000 0.00000 -0.00006 -0.00006 1.51982 A29 1.43574 0.00000 0.00000 -0.00003 -0.00003 1.43570 A30 2.22231 0.00000 0.00000 -0.00008 -0.00008 2.22223 A31 1.49301 0.00000 0.00000 -0.00004 -0.00004 1.49298 A32 2.14097 0.00001 0.00000 -0.00007 -0.00007 2.14090 A33 1.57959 0.00000 0.00000 -0.00005 -0.00005 1.57953 A34 1.98648 0.00000 0.00000 0.00006 0.00006 1.98653 A35 2.07703 0.00000 0.00000 0.00007 0.00007 2.07710 A36 2.07474 -0.00001 0.00000 -0.00002 -0.00002 2.07472 A37 2.10297 0.00002 0.00000 0.00012 0.00012 2.10309 A38 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A39 2.06292 -0.00001 0.00000 -0.00006 -0.00006 2.06286 A40 1.77765 -0.00001 0.00000 0.00001 0.00001 1.77766 A41 0.76067 0.00001 0.00000 0.00006 0.00006 0.76073 A42 2.22216 0.00000 0.00000 0.00008 0.00008 2.22224 A43 1.51972 0.00000 0.00000 0.00006 0.00006 1.51978 A44 1.43588 0.00000 0.00000 0.00001 0.00001 1.43588 A45 1.57955 -0.00002 0.00000 -0.00001 -0.00001 1.57954 A46 1.49286 0.00001 0.00000 0.00006 0.00006 1.49292 A47 2.14105 0.00000 0.00000 0.00003 0.00003 2.14108 A48 2.07719 -0.00001 0.00000 -0.00012 -0.00012 2.07706 A49 2.07469 0.00000 0.00000 -0.00003 -0.00003 2.07466 A50 1.98645 0.00001 0.00000 0.00010 0.00010 1.98655 D1 -3.10307 0.00001 0.00000 0.00011 0.00011 -3.10296 D2 -0.31574 0.00001 0.00000 0.00004 0.00004 -0.31570 D3 0.62456 0.00000 0.00000 0.00022 0.00022 0.62478 D4 -2.87130 0.00000 0.00000 0.00015 0.00015 -2.87115 D5 -1.19495 0.00000 0.00000 0.00005 0.00005 -1.19490 D6 1.59238 0.00000 0.00000 -0.00002 -0.00002 1.59236 D7 -1.17502 0.00001 0.00000 0.00017 0.00017 -1.17486 D8 1.61231 0.00001 0.00000 0.00010 0.00010 1.61240 D9 -1.61603 0.00000 0.00000 0.00002 0.00002 -1.61601 D10 1.17130 0.00000 0.00000 -0.00005 -0.00005 1.17125 D11 0.95966 -0.00001 0.00000 -0.00012 -0.00012 0.95954 D12 3.10311 -0.00001 0.00000 -0.00030 -0.00030 3.10281 D13 -0.62495 -0.00001 0.00000 -0.00001 -0.00001 -0.62495 D14 1.19501 0.00000 0.00000 -0.00011 -0.00011 1.19489 D15 1.17495 -0.00001 0.00000 -0.00012 -0.00012 1.17483 D16 1.61619 0.00000 0.00000 -0.00015 -0.00015 1.61604 D17 0.31576 0.00000 0.00000 -0.00020 -0.00020 0.31556 D18 2.87089 0.00000 0.00000 0.00009 0.00009 2.87098 D19 -1.59234 0.00000 0.00000 -0.00002 -0.00002 -1.59236 D20 -1.61240 0.00000 0.00000 -0.00002 -0.00002 -1.61243 D21 -1.17116 0.00000 0.00000 -0.00005 -0.00005 -1.17121 D22 -0.95951 0.00001 0.00000 0.00004 0.00004 -0.95947 D23 1.19489 0.00000 0.00000 0.00000 0.00000 1.19489 D24 -1.59214 0.00000 0.00000 -0.00003 -0.00003 -1.59217 D25 1.17484 0.00000 0.00000 -0.00001 -0.00001 1.17483 D26 -1.61219 0.00000 0.00000 -0.00005 -0.00005 -1.61224 D27 1.61607 0.00000 0.00000 -0.00002 -0.00002 1.61605 D28 -1.17096 0.00000 0.00000 -0.00005 -0.00005 -1.17102 D29 3.10279 0.00000 0.00000 -0.00009 -0.00009 3.10270 D30 0.31576 0.00000 0.00000 -0.00013 -0.00013 0.31563 D31 -0.62510 0.00000 0.00000 0.00012 0.00012 -0.62498 D32 2.87105 0.00000 0.00000 0.00008 0.00008 2.87114 D33 -1.19495 0.00001 0.00000 -0.00001 -0.00001 -1.19496 D34 -1.17491 0.00000 0.00000 -0.00003 -0.00003 -1.17494 D35 -1.61613 0.00001 0.00000 0.00000 0.00000 -1.61614 D36 -3.10265 0.00001 0.00000 -0.00007 -0.00007 -3.10272 D37 0.62509 -0.00001 0.00000 0.00001 0.00001 0.62510 D38 1.59208 0.00001 0.00000 0.00003 0.00003 1.59210 D39 1.61211 0.00000 0.00000 0.00001 0.00001 1.61212 D40 1.17089 0.00001 0.00000 0.00004 0.00004 1.17092 D41 -0.31563 0.00001 0.00000 -0.00003 -0.00003 -0.31566 D42 -2.87108 -0.00001 0.00000 0.00005 0.00005 -2.87103 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.165121D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0206 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4577 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3921 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R11 R(5,7) 1.076 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,9) 2.0203 -DE/DX = 0.0 ! ! R14 R(5,10) 2.457 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4572 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3921 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R22 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(13,15) 1.076 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8166 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9959 -DE/DX = 0.0 ! ! A3 A(2,1,15) 87.1003 -DE/DX = 0.0 ! ! A4 A(2,1,16) 85.5676 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.8909 -DE/DX = 0.0 ! ! A6 A(3,1,15) 82.2439 -DE/DX = 0.0 ! ! A7 A(3,1,16) 122.6451 -DE/DX = 0.0 ! ! A8 A(4,1,13) 101.8376 -DE/DX = 0.0 ! ! A9 A(4,1,15) 127.3149 -DE/DX = 0.0 ! ! A10 A(4,1,16) 90.4865 -DE/DX = 0.0 ! ! A11 A(15,1,16) 43.5858 -DE/DX = 0.0 ! ! A12 A(1,4,5) 120.5046 -DE/DX = 0.0 ! ! A13 A(1,4,6) 118.194 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1893 -DE/DX = 0.0 ! ! A15 A(4,5,7) 119.0021 -DE/DX = 0.0 ! ! A16 A(4,5,8) 118.8727 -DE/DX = 0.0 ! ! A17 A(4,5,9) 101.8519 -DE/DX = 0.0 ! ! A18 A(4,5,10) 127.3295 -DE/DX = 0.0 ! ! A19 A(4,5,11) 90.5021 -DE/DX = 0.0 ! ! A20 A(7,5,8) 113.8157 -DE/DX = 0.0 ! ! A21 A(7,5,10) 87.0919 -DE/DX = 0.0 ! ! A22 A(7,5,11) 85.5538 -DE/DX = 0.0 ! ! A23 A(8,5,10) 82.2601 -DE/DX = 0.0 ! ! A24 A(8,5,11) 122.6685 -DE/DX = 0.0 ! ! A25 A(10,5,11) 43.5904 -DE/DX = 0.0 ! ! A26 A(5,9,12) 101.8542 -DE/DX = 0.0 ! ! A27 A(7,9,8) 43.588 -DE/DX = 0.0 ! ! A28 A(7,9,10) 87.0826 -DE/DX = 0.0 ! ! A29 A(7,9,11) 82.2617 -DE/DX = 0.0 ! ! A30 A(7,9,12) 127.3288 -DE/DX = 0.0 ! ! A31 A(8,9,10) 85.5434 -DE/DX = 0.0 ! ! A32 A(8,9,11) 122.6686 -DE/DX = 0.0 ! ! A33 A(8,9,12) 90.5036 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.8168 -DE/DX = 0.0 ! ! A35 A(10,9,12) 119.0048 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.8738 -DE/DX = 0.0 ! ! A37 A(9,12,13) 120.491 -DE/DX = 0.0 ! ! A38 A(9,12,14) 118.1941 -DE/DX = 0.0 ! ! A39 A(13,12,14) 118.1967 -DE/DX = 0.0 ! ! A40 A(1,13,12) 101.852 -DE/DX = 0.0 ! ! A41 A(2,13,3) 43.583 -DE/DX = 0.0 ! ! A42 A(2,13,12) 127.3203 -DE/DX = 0.0 ! ! A43 A(2,13,15) 87.0735 -DE/DX = 0.0 ! ! A44 A(2,13,16) 82.2698 -DE/DX = 0.0 ! ! A45 A(3,13,12) 90.5015 -DE/DX = 0.0 ! ! A46 A(3,13,15) 85.5346 -DE/DX = 0.0 ! ! A47 A(3,13,16) 122.6731 -DE/DX = 0.0 ! ! A48 A(12,13,15) 119.014 -DE/DX = 0.0 ! ! A49 A(12,13,16) 118.8712 -DE/DX = 0.0 ! ! A50 A(15,13,16) 113.8152 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7931 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0907 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7845 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.5131 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4655 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2368 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -67.3238 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 92.3785 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -92.5917 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 67.1106 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) 54.9845 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) 177.7949 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) -35.8069 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) 68.4688 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) 67.3194 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) 92.601 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) 18.0916 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) 164.4899 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) -91.2344 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) -92.3838 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) -67.1023 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) -54.9757 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) 68.4623 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) -91.2228 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) 67.3134 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) -92.3717 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) 92.5939 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) -67.0912 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 177.7766 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 18.0916 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -35.8156 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 164.4993 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) -68.4654 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) -67.3174 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) -92.5976 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) -177.7688 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) 35.8148 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) 91.2192 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) 92.3672 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) 67.087 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0842 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.5007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978232 -1.205346 -0.256871 2 1 0 1.303403 -2.124517 0.198340 3 1 0 0.823725 -1.277524 -1.317462 4 6 0 1.412122 0.001276 0.277658 5 6 0 0.975369 1.207127 -0.256685 6 1 0 1.804040 0.001725 1.279590 7 1 0 1.298903 2.127037 0.198647 8 1 0 0.821453 1.278868 -1.317522 9 6 0 -0.977697 1.205289 0.256688 10 1 0 -1.302745 2.124653 -0.198674 11 1 0 -0.823920 1.277288 1.317542 12 6 0 -1.412257 -0.001351 -0.277716 13 6 0 -0.975848 -1.207076 0.256894 14 1 0 -1.804028 -0.001690 -1.279696 15 1 0 -1.298716 -2.127116 -0.198202 16 1 0 -0.821637 -1.278634 1.317634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 H 1.074213 1.801428 0.000000 4 C 1.389215 2.130049 2.127428 0.000000 5 C 2.412474 3.378536 2.705870 1.389371 0.000000 6 H 2.121248 2.437344 3.056497 1.075856 2.121280 7 H 3.378624 4.251557 3.757049 2.130240 1.076214 8 H 2.705712 3.756746 2.556393 2.127376 1.074343 9 C 3.146515 4.036636 3.447815 2.676065 2.019411 10 H 4.036723 5.000508 4.165138 3.479386 2.456628 11 H 3.448187 4.165381 4.023064 2.776589 2.391767 12 C 2.676654 3.479839 2.776564 2.878466 2.676120 13 C 2.020492 2.457665 2.392075 2.676369 3.146329 14 H 3.199363 4.043157 2.921347 3.573372 3.198881 15 H 2.457151 2.632163 2.545448 3.479244 4.036342 16 H 2.392481 2.546396 3.106597 2.776581 3.447712 6 7 8 9 10 6 H 0.000000 7 H 2.437325 0.000000 8 H 3.056396 1.801698 0.000000 9 C 3.198899 2.456806 2.391754 0.000000 10 H 4.042796 2.631813 2.545465 1.076216 0.000000 11 H 2.921416 2.545659 3.106576 1.074357 1.801724 12 C 3.573483 3.479561 2.776619 1.389391 2.130289 13 C 3.199201 4.036607 3.448042 2.412365 3.378583 14 H 4.423586 4.042914 2.921371 2.121343 2.437464 15 H 4.042639 5.000293 4.165179 3.378594 4.251770 16 H 2.921463 4.165023 4.023009 2.705519 3.756729 11 12 13 14 15 11 H 0.000000 12 C 2.127418 0.000000 13 C 2.705572 1.389257 0.000000 14 H 3.056475 1.075847 2.121307 0.000000 15 H 3.756710 2.130279 1.076025 2.437704 0.000000 16 H 2.555923 2.127305 1.074276 3.056436 1.801467 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 0.978242 -1.205329 -0.256871 2 1 0 1.303422 -2.124497 0.198340 3 1 0 0.823737 -1.277508 -1.317462 4 6 0 1.412122 0.001297 0.277658 5 6 0 0.975358 1.207144 -0.256685 6 1 0 1.804040 0.001750 1.279590 7 1 0 1.298884 2.127057 0.198646 8 1 0 0.821442 1.278883 -1.317522 9 6 0 -0.977707 1.205289 0.256687 10 1 0 -1.302764 2.124650 -0.198674 11 1 0 -0.823931 1.277289 1.317542 12 6 0 -1.412257 -0.001354 -0.277716 13 6 0 -0.975838 -1.207076 0.256894 14 1 0 -1.804028 -0.001697 -1.279696 15 1 0 -1.298698 -2.127118 -0.198202 16 1 0 -0.821626 -1.278633 1.317634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903729 4.0351417 2.4721398 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15035 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03221 -0.95525 -0.87198 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65468 -0.63076 -0.60684 Alpha occ. eigenvalues -- -0.57219 -0.52883 -0.50792 -0.50757 -0.50292 Alpha occ. eigenvalues -- -0.47901 -0.33724 -0.28097 Alpha virt. eigenvalues -- 0.14406 0.20693 0.28000 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32781 0.33096 0.34115 0.37752 0.38023 Alpha virt. eigenvalues -- 0.38452 0.38820 0.41865 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57353 0.88002 0.88850 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97942 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12133 1.14701 1.20025 Alpha virt. eigenvalues -- 1.26125 1.28947 1.29571 1.31540 1.33169 Alpha virt. eigenvalues -- 1.34285 1.38373 1.40630 1.41943 1.43374 Alpha virt. eigenvalues -- 1.45965 1.48850 1.61259 1.62734 1.67695 Alpha virt. eigenvalues -- 1.77725 1.95871 2.00083 2.28227 2.30841 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373199 0.387642 0.397103 0.438719 -0.112822 -0.042372 2 H 0.387642 0.471752 -0.024090 -0.044501 0.003385 -0.002380 3 H 0.397103 -0.024090 0.474346 -0.049700 0.000554 0.002273 4 C 0.438719 -0.044501 -0.049700 5.303954 0.438113 0.407697 5 C -0.112822 0.003385 0.000554 0.438113 5.373533 -0.042387 6 H -0.042372 -0.002380 0.002273 0.407697 -0.042387 0.468714 7 H 0.003385 -0.000062 -0.000042 -0.044482 0.387629 -0.002380 8 H 0.000555 -0.000042 0.001853 -0.049721 0.397074 0.002274 9 C -0.018425 0.000186 0.000461 -0.055942 0.093630 0.000219 10 H 0.000187 0.000000 -0.000011 0.001087 -0.010588 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006396 -0.021067 0.000398 12 C -0.055834 0.001083 -0.006399 -0.052767 -0.055958 0.000011 13 C 0.092935 -0.010499 -0.021013 -0.055861 -0.018438 0.000216 14 H 0.000216 -0.000016 0.000398 0.000010 0.000218 0.000004 15 H -0.010528 -0.000293 -0.000564 0.001084 0.000187 -0.000016 16 H -0.020991 -0.000561 0.000958 -0.006403 0.000460 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000555 -0.018425 0.000187 0.000461 -0.055834 2 H -0.000062 -0.000042 0.000186 0.000000 -0.000011 0.001083 3 H -0.000042 0.001853 0.000461 -0.000011 -0.000005 -0.006399 4 C -0.044482 -0.049721 -0.055942 0.001087 -0.006396 -0.052767 5 C 0.387629 0.397074 0.093630 -0.010588 -0.021067 -0.055958 6 H -0.002380 0.002274 0.000219 -0.000016 0.000398 0.000011 7 H 0.471817 -0.024065 -0.010575 -0.000294 -0.000564 0.001087 8 H -0.024065 0.474447 -0.021062 -0.000565 0.000962 -0.006394 9 C -0.010575 -0.021062 5.373453 0.387625 0.397066 0.438137 10 H -0.000294 -0.000565 0.387625 0.471808 -0.024061 -0.044474 11 H -0.000564 0.000962 0.397066 -0.024061 0.474449 -0.049715 12 C 0.001087 -0.006394 0.438137 -0.044474 -0.049715 5.303989 13 C 0.000187 0.000461 -0.112874 0.003386 0.000557 0.438734 14 H -0.000016 0.000398 -0.042381 -0.002379 0.002274 0.407693 15 H 0.000000 -0.000011 0.003385 -0.000062 -0.000042 -0.044465 16 H -0.000011 -0.000005 0.000551 -0.000042 0.001856 -0.049732 13 14 15 16 1 C 0.092935 0.000216 -0.010528 -0.020991 2 H -0.010499 -0.000016 -0.000293 -0.000561 3 H -0.021013 0.000398 -0.000564 0.000958 4 C -0.055861 0.000010 0.001084 -0.006403 5 C -0.018438 0.000218 0.000187 0.000460 6 H 0.000216 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112874 -0.042381 0.003385 0.000551 10 H 0.003386 -0.002379 -0.000062 -0.000042 11 H 0.000557 0.002274 -0.000042 0.001856 12 C 0.438734 0.407693 -0.044465 -0.049732 13 C 5.373230 -0.042366 0.387630 0.397097 14 H -0.042366 0.468725 -0.002377 0.002274 15 H 0.387630 -0.002377 0.471735 -0.024088 16 H 0.397097 0.002274 -0.024088 0.474404 Mulliken atomic charges: 1 1 C -0.433430 2 H 0.218408 3 H 0.223876 4 C -0.224892 5 C -0.433524 6 H 0.207346 7 H 0.218386 8 H 0.223840 9 C -0.433455 10 H 0.218399 11 H 0.223839 12 C -0.224997 13 C -0.433382 14 H 0.207325 15 H 0.218426 16 H 0.223834 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008854 4 C -0.017545 5 C 0.008702 9 C 0.008783 12 C -0.017672 13 C 0.008879 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0006 Z= 0.0001 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6429 ZZ= -36.8772 XY= -0.0090 XZ= 2.0252 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4100 YY= 3.3221 ZZ= 2.0879 XY= -0.0090 XZ= 2.0252 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0079 YYY= -0.0114 ZZZ= 0.0001 XYY= 0.0021 XXY= 0.0013 XXZ= 0.0019 XZZ= -0.0006 YZZ= -0.0013 YYZ= -0.0018 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5101 YYYY= -308.2541 ZZZZ= -86.5037 XXXY= -0.0633 XXXZ= 13.2318 YYYX= -0.0197 YYYZ= 0.0141 ZZZX= 2.6537 ZZZY= 0.0040 XXYY= -111.4546 XXZZ= -73.4456 YYZZ= -68.8323 XXYZ= 0.0037 YYXZ= 4.0246 ZZXY= -0.0016 N-N= 2.317688839193D+02 E-N=-1.001878023636D+03 KE= 2.312259465455D+02 1|1|UNPC-CHWS-272|FTS|RHF|3-21G|C6H10|LKB110|04-Feb-2013|0||# opt=(ts, modredundant) hf/3-21g geom=connectivity||Chair_TS_derivative||0,1|C,0 .9782315424,-1.2053459617,-0.2568711745|H,1.3034034637,-2.1245173712,0 .1983401361|H,0.8237253681,-1.2775243563,-1.317461626|C,1.4121222733,0 .0012758497,0.2776583132|C,0.9753687894,1.2071266977,-0.2566845833|H,1 .8040399936,0.0017253464,1.2795899681|H,1.2989029616,2.1270369386,0.19 86465968|H,0.821452877,1.2788676153,-1.3175217326|C,-0.9776968529,1.20 52885228,0.2566875927|H,-1.3027451287,2.1246530379,-0.1986735729|H,-0. 8239200084,1.2772878459,1.3175417422|C,-1.4122572331,-0.0013505949,-0. 2777163273|C,-0.9758484571,-1.2070758084,0.256894155|H,-1.8040280451,- 0.0016901113,-1.2796959916|H,-1.2987163435,-2.1271155008,-0.1982021325 |H,-0.8216372003,-1.2786341496,1.3176336366||Version=EM64W-G09RevC.01| State=1-A|HF=-231.6193224|RMSD=2.646e-009|RMSF=7.028e-005|Dipole=0.000 3261,-0.0002554,0.0000346|Quadrupole=-4.0222074,2.4699331,1.5522743,-0 .0066701,1.5056806,0.0018906|PG=C01 [X(C6H10)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 14:48:53 2013.