Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat tra nsition structures\g\boat_DFT_6-31_d.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06935 1.20674 -0.17862 C 1.38958 0.00068 0.41405 C 1.07057 -1.20592 -0.17821 C -1.06936 -1.20681 -0.17855 C -1.38979 -0.00065 0.41392 C -1.07048 1.20597 -0.17812 H 1.2752 2.12453 0.33964 H 1.56718 0.00094 1.47566 H -1.56663 -0.00103 1.47568 H -1.09689 1.28073 -1.24944 H -1.27693 2.12336 0.34064 H 1.09539 1.28085 -1.24999 H 1.27736 -2.1232 0.3406 H 1.09681 -1.28061 -1.24954 H -1.09546 -1.28114 -1.24991 H -1.27527 -2.12451 0.33988 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.1398 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1399 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,15) 1.0743 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3814 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 estimate D2E/DX2 ! ! R15 R(6,10) 1.0743 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 estimate D2E/DX2 ! ! R17 R(10,12) 2.1923 estimate D2E/DX2 ! ! R18 R(14,15) 2.1923 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3793 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.646 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8486 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0619 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.4036 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6885 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6731 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4633 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.462 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.377 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6331 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8582 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0852 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3888 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.689 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3862 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.403 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0705 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8475 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6414 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6864 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.681 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4405 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.453 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3888 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.394 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0724 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8483 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6486 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.68 estimate D2E/DX2 ! ! A31 A(6,10,12) 88.6056 estimate D2E/DX2 ! ! A32 A(1,12,10) 88.5968 estimate D2E/DX2 ! ! A33 A(3,14,15) 88.6113 estimate D2E/DX2 ! ! A34 A(4,15,14) 88.5969 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.792 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.8556 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.0334 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.3859 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.4015 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.951 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0367 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1632 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3465 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.4087 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.4647 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0256 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.0914 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0352 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.5255 estimate D2E/DX2 ! ! D16 D(2,1,12,10) 106.1437 estimate D2E/DX2 ! ! D17 D(6,1,12,10) 0.0172 estimate D2E/DX2 ! ! D18 D(7,1,12,10) -102.8386 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -64.7649 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -176.0275 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 34.4128 estimate D2E/DX2 ! ! D22 D(8,2,3,4) 93.8829 estimate D2E/DX2 ! ! D23 D(8,2,3,13) -17.3797 estimate D2E/DX2 ! ! D24 D(8,2,3,14) -166.9394 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0148 estimate D2E/DX2 ! ! D26 D(2,3,4,15) 120.1131 estimate D2E/DX2 ! ! D27 D(2,3,4,16) -124.3882 estimate D2E/DX2 ! ! D28 D(13,3,4,5) 124.3519 estimate D2E/DX2 ! ! D29 D(13,3,4,15) -115.5202 estimate D2E/DX2 ! ! D30 D(13,3,4,16) -0.0215 estimate D2E/DX2 ! ! D31 D(14,3,4,5) -120.1482 estimate D2E/DX2 ! ! D32 D(14,3,4,15) -0.0203 estimate D2E/DX2 ! ! D33 D(14,3,4,16) 115.4784 estimate D2E/DX2 ! ! D34 D(2,3,14,15) -106.107 estimate D2E/DX2 ! ! D35 D(4,3,14,15) 0.01 estimate D2E/DX2 ! ! D36 D(13,3,14,15) 102.8846 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 64.7584 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -93.8147 estimate D2E/DX2 ! ! D39 D(15,4,5,6) -34.4381 estimate D2E/DX2 ! ! D40 D(15,4,5,9) 166.9888 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 176.0133 estimate D2E/DX2 ! ! D42 D(16,4,5,9) 17.4401 estimate D2E/DX2 ! ! D43 D(3,4,15,14) 0.01 estimate D2E/DX2 ! ! D44 D(5,4,15,14) 106.1439 estimate D2E/DX2 ! ! D45 D(16,4,15,14) -102.8549 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -64.7338 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 34.4539 estimate D2E/DX2 ! ! D48 D(4,5,6,11) -175.9962 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 93.8368 estimate D2E/DX2 ! ! D50 D(9,5,6,10) -166.9756 estimate D2E/DX2 ! ! D51 D(9,5,6,11) -17.4256 estimate D2E/DX2 ! ! D52 D(1,6,10,12) 0.0172 estimate D2E/DX2 ! ! D53 D(5,6,10,12) -106.1146 estimate D2E/DX2 ! ! D54 D(11,6,10,12) 102.879 estimate D2E/DX2 ! ! D55 D(6,10,12,1) -0.0343 estimate D2E/DX2 ! ! D56 D(3,14,15,4) -0.0199 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069352 1.206735 -0.178623 2 6 0 1.389583 0.000681 0.414051 3 6 0 1.070573 -1.205916 -0.178211 4 6 0 -1.069359 -1.206813 -0.178550 5 6 0 -1.389794 -0.000648 0.413916 6 6 0 -1.070479 1.205972 -0.178117 7 1 0 1.275202 2.124535 0.339643 8 1 0 1.567175 0.000943 1.475656 9 1 0 -1.566628 -0.001031 1.475676 10 1 0 -1.096893 1.280731 -1.249437 11 1 0 -1.276931 2.123362 0.340638 12 1 0 1.095385 1.280854 -1.249988 13 1 0 1.277359 -2.123203 0.340603 14 1 0 1.096810 -1.280605 -1.249535 15 1 0 -1.095460 -1.281144 -1.249914 16 1 0 -1.275270 -2.124509 0.339877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381440 0.000000 3 C 2.412651 1.381455 0.000000 4 C 3.224794 2.802787 2.139932 0.000000 5 C 2.802905 2.779377 2.802979 1.381495 0.000000 6 C 2.139831 2.802730 3.225106 2.412785 1.381447 7 H 1.073932 2.128233 3.376677 4.106503 3.409417 8 H 2.106751 1.076357 2.106751 3.338620 3.141808 9 H 3.338232 3.141056 3.337951 2.106573 1.076385 10 H 2.417589 3.253964 3.468263 2.708400 2.120016 11 H 2.571941 3.409026 4.106589 3.376790 2.128268 12 H 1.074241 2.120005 2.708015 3.467360 3.253758 13 H 3.376588 2.128115 1.073938 2.572232 3.409446 14 H 2.708222 2.120125 1.074245 2.417590 3.254007 15 H 3.467509 3.253812 2.417831 1.074257 2.120055 16 H 4.106493 3.409307 2.572005 1.073933 2.128235 6 7 8 9 10 6 C 0.000000 7 H 2.571780 0.000000 8 H 3.338305 2.425988 0.000000 9 H 2.106668 3.726204 3.133804 0.000000 10 H 1.074250 2.977250 4.020105 3.047918 0.000000 11 H 1.073934 2.552133 3.725838 2.425960 1.808530 12 H 2.417743 1.808607 3.047933 4.019799 2.192278 13 H 4.106680 4.247739 2.425765 3.725623 4.444330 14 H 3.468161 3.761953 3.047995 4.019700 3.372355 15 H 2.708342 4.443577 4.020212 3.047873 2.561875 16 H 3.376738 4.955732 3.726531 2.425714 3.762100 11 12 13 14 15 11 H 0.000000 12 H 2.977884 0.000000 13 H 4.955574 3.761741 0.000000 14 H 4.444130 2.561459 1.808621 0.000000 15 H 3.762107 3.370999 2.978100 2.192270 0.000000 16 H 4.247871 4.443442 2.552629 2.977443 1.808599 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 -1.069353 1.206734 0.178623 2 6 0 -1.389583 0.000680 -0.414051 3 6 0 -1.070572 -1.205917 0.178211 4 6 0 1.069360 -1.206812 0.178550 5 6 0 1.389794 -0.000647 -0.413916 6 6 0 1.070478 1.205973 0.178117 7 1 0 -1.275204 2.124534 -0.339643 8 1 0 -1.567175 0.000942 -1.475656 9 1 0 1.566628 -0.001030 -1.475676 10 1 0 1.096892 1.280732 1.249437 11 1 0 1.276929 2.123363 -0.340638 12 1 0 -1.095386 1.280853 1.249988 13 1 0 -1.277357 -2.123204 -0.340603 14 1 0 -1.096809 -1.280606 1.249535 15 1 0 1.095461 -1.281143 1.249914 16 1 0 1.275272 -2.124508 -0.339877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350003 3.7590443 2.3803838 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8358023254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540462364 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0087 ********************************************************************** 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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80359 -0.75960 -0.69098 -0.63893 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48258 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38162 -0.37376 -0.35302 -0.34429 Alpha occ. eigenvalues -- -0.33461 -0.23465 -0.20691 Alpha virt. eigenvalues -- 0.00095 0.02223 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14515 0.14699 0.17900 0.18950 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23938 0.24201 0.26937 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41461 0.48178 0.50551 0.54228 Alpha virt. eigenvalues -- 0.55711 0.55981 0.57932 0.61236 0.62069 Alpha virt. eigenvalues -- 0.64045 0.64994 0.67850 0.72206 0.74158 Alpha virt. eigenvalues -- 0.78732 0.80566 0.84661 0.86290 0.88311 Alpha virt. eigenvalues -- 0.88544 0.89226 0.90477 0.91758 0.93642 Alpha virt. eigenvalues -- 0.95243 0.96985 0.99363 1.02545 1.13162 Alpha virt. eigenvalues -- 1.15349 1.22152 1.24561 1.29278 1.42458 Alpha virt. eigenvalues -- 1.52178 1.55518 1.56347 1.63385 1.66398 Alpha virt. eigenvalues -- 1.73487 1.77609 1.82356 1.86827 1.91877 Alpha virt. eigenvalues -- 1.97186 2.03274 2.05892 2.07540 2.10070 Alpha virt. eigenvalues -- 2.10207 2.17888 2.19782 2.27049 2.27206 Alpha virt. eigenvalues -- 2.32442 2.33688 2.38867 2.52118 2.53127 Alpha virt. eigenvalues -- 2.59519 2.61007 2.77419 2.82975 2.87283 Alpha virt. eigenvalues -- 2.92557 4.14231 4.27744 4.31847 4.40362 Alpha virt. eigenvalues -- 4.43179 4.54729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096545 0.575917 -0.041911 -0.025132 -0.029101 0.108845 2 C 0.575917 4.717957 0.575898 -0.029095 -0.050124 -0.029086 3 C -0.041911 0.575898 5.096550 0.108842 -0.029077 -0.025129 4 C -0.025132 -0.029095 0.108842 5.096561 0.575902 -0.041923 5 C -0.029101 -0.050124 -0.029077 0.575902 4.718039 0.575901 6 C 0.108845 -0.029086 -0.025129 -0.041923 0.575901 5.096575 7 H 0.366576 -0.025942 0.005721 0.000257 0.000408 -0.008868 8 H -0.056214 0.380614 -0.056209 0.000436 -0.001403 0.000436 9 H 0.000436 -0.001404 0.000435 -0.056227 0.380619 -0.056223 10 H -0.014693 -0.001677 0.001409 -0.009742 -0.035276 0.372678 11 H -0.008868 0.000407 0.000256 0.005720 -0.025938 0.366581 12 H 0.372697 -0.035279 -0.009747 0.001411 -0.001680 -0.014694 13 H 0.005721 -0.025948 0.366572 -0.008856 0.000407 0.000256 14 H -0.009746 -0.035268 0.372695 -0.014696 -0.001678 0.001410 15 H 0.001411 -0.001679 -0.014691 0.372678 -0.035287 -0.009739 16 H 0.000257 0.000408 -0.008868 0.366579 -0.025940 0.005720 7 8 9 10 11 12 1 C 0.366576 -0.056214 0.000436 -0.014693 -0.008868 0.372697 2 C -0.025942 0.380614 -0.001404 -0.001677 0.000407 -0.035279 3 C 0.005721 -0.056209 0.000435 0.001409 0.000256 -0.009747 4 C 0.000257 0.000436 -0.056227 -0.009742 0.005720 0.001411 5 C 0.000408 -0.001403 0.380619 -0.035276 -0.025938 -0.001680 6 C -0.008868 0.000436 -0.056223 0.372678 0.366581 -0.014694 7 H 0.567296 -0.007520 0.000077 0.001114 -0.002168 -0.042040 8 H -0.007520 0.619650 -0.000457 -0.000072 0.000077 0.006185 9 H 0.000077 -0.000457 0.619721 0.006187 -0.007524 -0.000072 10 H 0.001114 -0.000072 0.006187 0.574902 -0.042048 -0.005138 11 H -0.002168 0.000077 -0.007524 -0.042048 0.567298 0.001115 12 H -0.042040 0.006185 -0.000072 -0.005138 0.001115 0.574879 13 H -0.000240 -0.007522 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006184 -0.000072 -0.000226 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006188 0.005329 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007526 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009746 0.001411 0.000257 2 C -0.025948 -0.035268 -0.001679 0.000408 3 C 0.366572 0.372695 -0.014691 -0.008868 4 C -0.008856 -0.014696 0.372678 0.366579 5 C 0.000407 -0.001678 -0.035287 -0.025940 6 C 0.000256 0.001410 -0.009739 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007522 0.006184 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006188 -0.007526 10 H -0.000011 -0.000226 0.005329 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000053 0.005329 -0.000226 -0.000011 13 H 0.567309 -0.042039 0.001115 -0.002166 14 H -0.042039 0.574860 -0.005137 0.001114 15 H 0.001115 -0.005137 0.574916 -0.042040 16 H -0.002166 0.001114 -0.042040 0.567292 Mulliken charges: 1 1 C -0.342742 2 C -0.015698 3 C -0.342748 4 C -0.342716 5 C -0.015772 6 C -0.342741 7 H 0.145395 8 H 0.115809 9 H 0.115765 10 H 0.147318 11 H 0.145397 12 H 0.147323 13 H 0.145377 14 H 0.147335 15 H 0.147298 16 H 0.145399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050024 2 C 0.100111 3 C -0.050036 4 C -0.050019 5 C 0.099993 6 C -0.050026 Electronic spatial extent (au): = 585.5191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 0.0002 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6472 YY= -35.5369 ZZ= -35.4734 XY= 0.0031 XZ= 0.0012 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7614 YY= 2.3489 ZZ= 2.4125 XY= 0.0031 XZ= 0.0012 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0081 YYY= 0.0027 ZZZ= 1.1651 XYY= -0.0006 XXY= -0.0014 XXZ= -2.1635 XZZ= -0.0028 YZZ= -0.0006 YYZ= -1.5955 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3215 YYYY= -311.9660 ZZZZ= -93.7922 XXXY= 0.0198 XXXZ= 0.0088 YYYX= 0.0053 YYYZ= 0.0000 ZZZX= 0.0027 ZZZY= 0.0001 XXYY= -115.8537 XXZZ= -75.5280 YYZZ= -68.7246 XXYZ= 0.0017 YYXZ= 0.0002 ZZXY= 0.0025 N-N= 2.288358023254D+02 E-N=-1.000091453931D+03 KE= 2.325253544723D+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 -0.002458620 0.002135375 0.001158613 2 6 0.009622665 0.000002149 -0.002268607 3 6 -0.002451506 -0.002127136 0.001165961 4 6 0.002416256 -0.002090581 0.001125327 5 6 -0.009532506 -0.000053569 -0.002181522 6 6 0.002435942 0.002133898 0.001093819 7 1 0.002861051 0.008252479 0.003793852 8 1 0.000976191 0.000001924 0.010238252 9 1 -0.001008022 0.000008058 0.010222377 10 1 -0.000734798 0.001035980 -0.008938253 11 1 -0.002864943 0.008241944 0.003809793 12 1 0.000729244 0.001033805 -0.008939627 13 1 0.002852276 -0.008254382 0.003789875 14 1 0.000738375 -0.001029882 -0.008933139 15 1 -0.000729057 -0.001037906 -0.008933410 16 1 -0.002852549 -0.008252157 0.003796687 ------------------------------------------------------------------- Cartesian Forces: Max 0.010238252 RMS 0.004873660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012920588 RMS 0.003908926 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00622 0.01269 0.02412 0.02443 0.03384 Eigenvalues --- 0.03594 0.03745 0.03984 0.04493 0.04517 Eigenvalues --- 0.04845 0.04905 0.05553 0.06356 0.06918 Eigenvalues --- 0.06974 0.07166 0.07725 0.07751 0.07919 Eigenvalues --- 0.08648 0.09015 0.09379 0.11249 0.14725 Eigenvalues --- 0.15206 0.15265 0.19936 0.33290 0.33627 Eigenvalues --- 0.36435 0.36438 0.36689 0.36691 0.36737 Eigenvalues --- 0.36737 0.36737 0.36738 0.40038 0.45987 Eigenvalues --- 0.47857 0.48836 RFO step: Lambda=-5.15622851D-03 EMin= 6.22117514D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02504231 RMS(Int)= 0.00012024 Iteration 2 RMS(Cart)= 0.00009481 RMS(Int)= 0.00005280 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.01291 0.00000 0.02616 0.02616 2.63671 R2 4.04369 0.00527 0.00000 0.07341 0.07346 4.11715 R3 2.02944 0.00943 0.00000 0.02532 0.02532 2.05476 R4 2.03002 0.00898 0.00000 0.02413 0.02413 2.05415 R5 2.61057 0.01290 0.00000 0.02615 0.02615 2.63672 R6 2.03402 0.01026 0.00000 0.02776 0.02776 2.06178 R7 4.04389 0.00527 0.00000 0.07337 0.07342 4.11730 R8 2.02945 0.00943 0.00000 0.02531 0.02531 2.05476 R9 2.03003 0.00897 0.00000 0.02410 0.02410 2.05413 R10 2.61065 0.01287 0.00000 0.02608 0.02608 2.63672 R11 2.03005 0.00897 0.00000 0.02411 0.02411 2.05416 R12 2.02944 0.00943 0.00000 0.02532 0.02532 2.05476 R13 2.61056 0.01292 0.00000 0.02617 0.02617 2.63672 R14 2.03407 0.01025 0.00000 0.02774 0.02774 2.06181 R15 2.03004 0.00898 0.00000 0.02412 0.02412 2.05416 R16 2.02944 0.00943 0.00000 0.02532 0.02532 2.05476 R17 4.14281 0.00116 0.00000 0.04450 0.04446 4.18726 R18 4.14279 0.00116 0.00000 0.04450 0.04445 4.18724 A1 1.80431 0.00073 0.00000 0.01193 0.01183 1.81614 A2 2.08822 -0.00008 0.00000 0.00117 0.00103 2.08925 A3 2.07430 0.00008 0.00000 -0.00284 -0.00283 2.07147 A4 1.76386 0.00086 0.00000 0.00991 0.00987 1.77374 A5 1.59529 -0.00112 0.00000 -0.00743 -0.00737 1.58793 A6 2.00169 -0.00028 0.00000 -0.00644 -0.00645 1.99524 A7 2.12360 0.00027 0.00000 0.00304 0.00289 2.12649 A8 2.05012 -0.00030 0.00000 -0.00544 -0.00550 2.04462 A9 2.05010 -0.00031 0.00000 -0.00545 -0.00551 2.04459 A10 1.80427 0.00074 0.00000 0.01197 0.01186 1.81613 A11 2.08799 -0.00007 0.00000 0.00128 0.00115 2.08914 A12 2.07447 0.00007 0.00000 -0.00291 -0.00290 2.07157 A13 1.76427 0.00084 0.00000 0.00976 0.00972 1.77399 A14 1.59504 -0.00112 0.00000 -0.00739 -0.00732 1.58771 A15 2.00170 -0.00028 0.00000 -0.00646 -0.00646 1.99524 A16 1.80443 0.00073 0.00000 0.01186 0.01175 1.81618 A17 1.59528 -0.00112 0.00000 -0.00742 -0.00735 1.58793 A18 1.76401 0.00085 0.00000 0.00985 0.00981 1.77382 A19 2.07428 0.00008 0.00000 -0.00278 -0.00277 2.07151 A20 2.08814 -0.00008 0.00000 0.00116 0.00103 2.08917 A21 2.00166 -0.00028 0.00000 -0.00644 -0.00644 1.99521 A22 2.12373 0.00026 0.00000 0.00291 0.00276 2.12650 A23 2.04972 -0.00028 0.00000 -0.00520 -0.00526 2.04446 A24 2.04994 -0.00031 0.00000 -0.00535 -0.00540 2.04454 A25 1.80448 0.00073 0.00000 0.01187 0.01176 1.81624 A26 1.59513 -0.00112 0.00000 -0.00739 -0.00733 1.58780 A27 1.76405 0.00085 0.00000 0.00988 0.00984 1.77389 A28 2.07429 0.00009 0.00000 -0.00274 -0.00274 2.07156 A29 2.08826 -0.00009 0.00000 0.00105 0.00091 2.08917 A30 2.00154 -0.00028 0.00000 -0.00638 -0.00639 1.99516 A31 1.54646 0.00112 0.00000 0.00739 0.00733 1.55379 A32 1.54631 0.00112 0.00000 0.00743 0.00737 1.55367 A33 1.54656 0.00112 0.00000 0.00739 0.00733 1.55389 A34 1.54631 0.00112 0.00000 0.00742 0.00735 1.55366 D1 1.13083 -0.00169 0.00000 -0.02681 -0.02683 1.10400 D2 -1.63809 -0.00060 0.00000 -0.00189 -0.00190 -1.63999 D3 3.07236 -0.00015 0.00000 -0.00552 -0.00555 3.06681 D4 0.30344 0.00094 0.00000 0.01940 0.01939 0.32283 D5 -0.60042 -0.00082 0.00000 -0.02415 -0.02416 -0.62458 D6 2.91384 0.00027 0.00000 0.00076 0.00077 2.91462 D7 -0.00064 0.00001 0.00000 0.00021 0.00021 -0.00043 D8 -2.09724 0.00012 0.00000 0.00323 0.00327 -2.09397 D9 2.17026 0.00056 0.00000 0.01028 0.01037 2.18062 D10 -2.17134 -0.00056 0.00000 -0.01003 -0.01012 -2.18146 D11 2.01524 -0.00044 0.00000 -0.00701 -0.00705 2.00819 D12 -0.00045 0.00000 0.00000 0.00004 0.00004 -0.00040 D13 2.09599 -0.00011 0.00000 -0.00291 -0.00296 2.09303 D14 -0.00061 0.00000 0.00000 0.00011 0.00011 -0.00050 D15 -2.01630 0.00044 0.00000 0.00716 0.00721 -2.00909 D16 1.85256 0.00021 0.00000 0.00891 0.00883 1.86139 D17 0.00030 0.00000 0.00000 -0.00005 -0.00005 0.00025 D18 -1.79487 -0.00038 0.00000 -0.00665 -0.00668 -1.80155 D19 -1.13036 0.00169 0.00000 0.02671 0.02674 -1.10362 D20 -3.07226 0.00015 0.00000 0.00554 0.00557 -3.06669 D21 0.60062 0.00082 0.00000 0.02411 0.02412 0.62474 D22 1.63857 0.00059 0.00000 0.00180 0.00181 1.64038 D23 -0.30333 -0.00094 0.00000 -0.01938 -0.01937 -0.32270 D24 -2.91364 -0.00027 0.00000 -0.00080 -0.00081 -2.91445 D25 -0.00026 -0.00001 0.00000 -0.00008 -0.00008 -0.00034 D26 2.09637 -0.00013 0.00000 -0.00314 -0.00319 2.09318 D27 -2.17098 -0.00057 0.00000 -0.01026 -0.01035 -2.18133 D28 2.17035 0.00056 0.00000 0.01024 0.01033 2.18068 D29 -2.01621 0.00045 0.00000 0.00717 0.00722 -2.00899 D30 -0.00038 0.00000 0.00000 0.00006 0.00006 -0.00032 D31 -2.09698 0.00012 0.00000 0.00309 0.00314 -2.09385 D32 -0.00035 0.00000 0.00000 0.00003 0.00003 -0.00033 D33 2.01548 -0.00044 0.00000 -0.00709 -0.00713 2.00834 D34 -1.85192 -0.00022 0.00000 -0.00903 -0.00895 -1.86087 D35 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D36 1.79568 0.00037 0.00000 0.00644 0.00646 1.80214 D37 1.13025 -0.00168 0.00000 -0.02642 -0.02644 1.10380 D38 -1.63738 -0.00061 0.00000 -0.00224 -0.00225 -1.63962 D39 -0.60106 -0.00081 0.00000 -0.02375 -0.02376 -0.62482 D40 2.91450 0.00026 0.00000 0.00042 0.00043 2.91494 D41 3.07201 -0.00014 0.00000 -0.00526 -0.00529 3.06672 D42 0.30439 0.00093 0.00000 0.01891 0.01890 0.32329 D43 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D44 1.85256 0.00021 0.00000 0.00888 0.00880 1.86136 D45 -1.79516 -0.00037 0.00000 -0.00655 -0.00657 -1.80173 D46 -1.12982 0.00167 0.00000 0.02634 0.02636 -1.10345 D47 0.60133 0.00081 0.00000 0.02373 0.02374 0.62507 D48 -3.07171 0.00014 0.00000 0.00519 0.00522 -3.06649 D49 1.63776 0.00061 0.00000 0.00219 0.00220 1.63996 D50 -2.91427 -0.00026 0.00000 -0.00042 -0.00043 -2.91470 D51 -0.30413 -0.00093 0.00000 -0.01896 -0.01895 -0.32308 D52 0.00030 0.00000 0.00000 -0.00005 -0.00005 0.00025 D53 -1.85205 -0.00021 0.00000 -0.00898 -0.00890 -1.86095 D54 1.79558 0.00038 0.00000 0.00654 0.00656 1.80214 D55 -0.00060 0.00000 0.00000 0.00010 0.00010 -0.00050 D56 -0.00035 0.00000 0.00000 0.00003 0.00003 -0.00032 Item Value Threshold Converged? Maximum Force 0.012921 0.000450 NO RMS Force 0.003909 0.000300 NO Maximum Displacement 0.089789 0.001800 NO RMS Displacement 0.025038 0.001200 NO Predicted change in Energy=-2.666103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088803 1.219834 -0.176616 2 6 0 1.428309 0.000702 0.410984 3 6 0 1.090002 -1.218956 -0.176235 4 6 0 -1.088781 -1.219854 -0.176527 5 6 0 -1.428321 -0.000689 0.411007 6 6 0 -1.089899 1.218950 -0.176187 7 1 0 1.307681 2.148664 0.344590 8 1 0 1.614548 0.000947 1.486019 9 1 0 -1.614142 -0.000965 1.486129 10 1 0 -1.108628 1.299345 -1.260061 11 1 0 -1.309488 2.147362 0.345465 12 1 0 1.107175 1.299698 -1.260531 13 1 0 1.309740 -2.147341 0.345409 14 1 0 1.108566 -1.299289 -1.260103 15 1 0 -1.107225 -1.299850 -1.260437 16 1 0 -1.307714 -2.148614 0.344779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395285 0.000000 3 C 2.438791 1.395293 0.000000 4 C 3.270161 2.858438 2.178784 0.000000 5 C 2.858476 2.856630 2.858492 1.395294 0.000000 6 C 2.178702 2.858368 3.270375 2.438804 1.395294 7 H 1.087330 2.152370 3.414602 4.166714 3.479918 8 H 2.127545 1.091048 2.127534 3.400353 3.227182 9 H 3.400145 3.226833 3.399905 2.127467 1.091063 10 H 2.451301 3.303773 3.514327 2.742408 2.141205 11 H 2.623866 3.479651 4.166752 3.414576 2.152334 12 H 1.087008 2.141139 2.742191 3.513607 3.303601 13 H 3.414557 2.152313 1.087335 2.624034 3.479855 14 H 2.742320 2.141202 1.087000 2.451282 3.303750 15 H 3.513690 3.303637 2.451499 1.087015 2.141179 16 H 4.166724 3.479909 2.623883 1.087330 2.152327 6 7 8 9 10 6 C 0.000000 7 H 2.623731 0.000000 8 H 3.400072 2.451471 0.000000 9 H 2.127515 3.802771 3.228691 0.000000 10 H 1.087013 3.022383 4.079520 3.080245 0.000000 11 H 1.087331 2.617169 3.802360 2.451375 1.826798 12 H 2.451419 1.826844 3.080213 4.079391 2.215804 13 H 4.166803 4.296006 2.451335 3.802270 4.506183 14 H 3.514207 3.808289 3.080230 4.079287 3.415970 15 H 2.742308 4.505567 4.079601 3.080210 2.599196 16 H 3.414577 5.030595 3.802980 2.451321 3.808355 11 12 13 14 15 11 H 0.000000 12 H 3.022915 0.000000 13 H 5.030391 3.808170 0.000000 14 H 4.506022 2.598987 1.826837 0.000000 15 H 3.808294 3.414853 3.023029 2.215791 0.000000 16 H 4.295976 4.505504 2.617454 3.022484 1.826832 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 -1.089078 1.219568 0.176829 2 6 0 -1.428283 0.000353 -0.410770 3 6 0 -1.089675 -1.219222 0.176448 4 6 0 1.089108 -1.219583 0.176740 5 6 0 1.428347 -0.000334 -0.410793 6 6 0 1.089624 1.219221 0.176401 7 1 0 -1.308185 2.148344 -0.344377 8 1 0 -1.614522 0.000552 -1.485805 9 1 0 1.614168 -0.000564 -1.485916 10 1 0 1.108334 1.299621 1.260274 11 1 0 1.308984 2.147687 -0.345252 12 1 0 -1.107470 1.299427 1.260744 13 1 0 -1.309184 -2.147662 -0.345196 14 1 0 -1.108220 -1.299560 1.260316 15 1 0 1.107572 -1.299575 1.260651 16 1 0 1.308270 -2.148289 -0.344565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465401 3.6122762 2.2991521 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6485945223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\boat_DFT_6-31_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000008 -0.000121 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542999756 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000803777 -0.000470235 0.000306846 2 6 -0.001060894 -0.000007765 -0.000407328 3 6 0.000813044 0.000478540 0.000311998 4 6 -0.000831517 0.000473213 0.000299650 5 6 0.001104610 -0.000012454 -0.000381610 6 6 -0.000816839 -0.000461644 0.000287785 7 1 0.000535009 -0.000219001 -0.000155359 8 1 -0.000106933 0.000001213 0.000080772 9 1 0.000090083 0.000004057 0.000070611 10 1 0.000053479 0.000101614 0.000014881 11 1 -0.000530598 -0.000217611 -0.000152932 12 1 -0.000056593 0.000109136 0.000013136 13 1 0.000525854 0.000216967 -0.000158804 14 1 -0.000052429 -0.000104914 0.000009525 15 1 0.000057398 -0.000106178 0.000016290 16 1 -0.000527452 0.000215061 -0.000155461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104610 RMS 0.000410054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724546 RMS 0.000216196 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.67D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4901D-01 Trust test= 9.52D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.01257 0.02419 0.02457 0.03458 Eigenvalues --- 0.03570 0.03715 0.03990 0.04497 0.04497 Eigenvalues --- 0.04828 0.04848 0.05527 0.06357 0.06945 Eigenvalues --- 0.07033 0.07212 0.07708 0.07760 0.07959 Eigenvalues --- 0.08609 0.09022 0.09189 0.11275 0.14587 Eigenvalues --- 0.15125 0.15362 0.19764 0.33362 0.33697 Eigenvalues --- 0.36356 0.36436 0.36661 0.36694 0.36737 Eigenvalues --- 0.36737 0.36737 0.36923 0.40414 0.46158 Eigenvalues --- 0.47784 0.50218 RFO step: Lambda=-4.98894443D-05 EMin= 6.13815809D-03 Quartic linear search produced a step of 0.00092. Iteration 1 RMS(Cart)= 0.00305526 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63671 -0.00072 0.00002 -0.00126 -0.00124 2.63547 R2 4.11715 0.00055 0.00007 0.00915 0.00922 4.12637 R3 2.05476 -0.00015 0.00002 -0.00022 -0.00020 2.05456 R4 2.05415 -0.00001 0.00002 0.00017 0.00019 2.05434 R5 2.63672 -0.00072 0.00002 -0.00128 -0.00126 2.63547 R6 2.06178 0.00006 0.00003 0.00038 0.00041 2.06219 R7 4.11730 0.00055 0.00007 0.00918 0.00925 4.12655 R8 2.05476 -0.00016 0.00002 -0.00023 -0.00020 2.05456 R9 2.05413 -0.00001 0.00002 0.00017 0.00019 2.05432 R10 2.63672 -0.00072 0.00002 -0.00128 -0.00126 2.63546 R11 2.05416 -0.00001 0.00002 0.00016 0.00018 2.05434 R12 2.05476 -0.00015 0.00002 -0.00022 -0.00019 2.05456 R13 2.63672 -0.00071 0.00002 -0.00126 -0.00124 2.63548 R14 2.06181 0.00005 0.00003 0.00036 0.00039 2.06220 R15 2.05416 -0.00001 0.00002 0.00016 0.00018 2.05433 R16 2.05476 -0.00015 0.00002 -0.00022 -0.00019 2.05456 R17 4.18726 0.00015 0.00004 0.00642 0.00646 4.19373 R18 4.18724 0.00015 0.00004 0.00644 0.00648 4.19372 A1 1.81614 -0.00012 0.00001 -0.00193 -0.00192 1.81422 A2 2.08925 -0.00015 0.00000 -0.00129 -0.00128 2.08796 A3 2.07147 0.00015 0.00000 0.00095 0.00095 2.07242 A4 1.77374 0.00032 0.00001 0.00500 0.00501 1.77874 A5 1.58793 -0.00010 -0.00001 -0.00068 -0.00069 1.58724 A6 1.99524 -0.00006 -0.00001 -0.00085 -0.00086 1.99438 A7 2.12649 0.00035 0.00000 0.00140 0.00140 2.12789 A8 2.04462 -0.00014 -0.00001 -0.00006 -0.00007 2.04455 A9 2.04459 -0.00014 -0.00001 -0.00005 -0.00006 2.04453 A10 1.81613 -0.00012 0.00001 -0.00194 -0.00192 1.81420 A11 2.08914 -0.00014 0.00000 -0.00123 -0.00123 2.08791 A12 2.07157 0.00015 0.00000 0.00092 0.00092 2.07249 A13 1.77399 0.00032 0.00001 0.00491 0.00492 1.77891 A14 1.58771 -0.00010 -0.00001 -0.00065 -0.00066 1.58706 A15 1.99524 -0.00006 -0.00001 -0.00085 -0.00086 1.99438 A16 1.81618 -0.00012 0.00001 -0.00198 -0.00197 1.81421 A17 1.58793 -0.00010 -0.00001 -0.00069 -0.00069 1.58723 A18 1.77382 0.00032 0.00001 0.00495 0.00496 1.77879 A19 2.07151 0.00015 0.00000 0.00094 0.00093 2.07244 A20 2.08917 -0.00014 0.00000 -0.00123 -0.00123 2.08794 A21 1.99521 -0.00006 -0.00001 -0.00084 -0.00085 1.99437 A22 2.12650 0.00035 0.00000 0.00139 0.00139 2.12789 A23 2.04446 -0.00014 0.00000 0.00004 0.00004 2.04450 A24 2.04454 -0.00014 0.00000 -0.00002 -0.00003 2.04451 A25 1.81624 -0.00012 0.00001 -0.00199 -0.00198 1.81426 A26 1.58780 -0.00010 -0.00001 -0.00065 -0.00066 1.58714 A27 1.77389 0.00032 0.00001 0.00496 0.00497 1.77886 A28 2.07156 0.00015 0.00000 0.00093 0.00092 2.07248 A29 2.08917 -0.00015 0.00000 -0.00127 -0.00127 2.08791 A30 1.99516 -0.00005 -0.00001 -0.00081 -0.00082 1.99434 A31 1.55379 0.00010 0.00001 0.00065 0.00066 1.55445 A32 1.55367 0.00010 0.00001 0.00068 0.00069 1.55436 A33 1.55389 0.00010 0.00001 0.00065 0.00065 1.55454 A34 1.55366 0.00010 0.00001 0.00069 0.00070 1.55435 D1 1.10400 0.00005 -0.00002 0.00325 0.00323 1.10723 D2 -1.63999 -0.00010 0.00000 -0.00036 -0.00036 -1.64035 D3 3.06681 0.00029 -0.00001 0.00750 0.00749 3.07431 D4 0.32283 0.00015 0.00002 0.00389 0.00390 0.32673 D5 -0.62458 0.00018 -0.00002 0.00489 0.00486 -0.61972 D6 2.91462 0.00004 0.00000 0.00128 0.00128 2.91589 D7 -0.00043 0.00000 0.00000 0.00014 0.00014 -0.00030 D8 -2.09397 -0.00011 0.00000 -0.00031 -0.00031 -2.09428 D9 2.18062 -0.00007 0.00001 0.00011 0.00011 2.18074 D10 -2.18146 0.00007 -0.00001 0.00015 0.00014 -2.18132 D11 2.00819 -0.00004 -0.00001 -0.00030 -0.00031 2.00788 D12 -0.00040 0.00000 0.00000 0.00012 0.00012 -0.00029 D13 2.09303 0.00011 0.00000 0.00061 0.00061 2.09364 D14 -0.00050 0.00000 0.00000 0.00016 0.00016 -0.00034 D15 -2.00909 0.00004 0.00001 0.00058 0.00058 -2.00851 D16 1.86139 -0.00017 0.00001 -0.00253 -0.00252 1.85887 D17 0.00025 0.00000 0.00000 -0.00008 -0.00008 0.00017 D18 -1.80155 -0.00030 -0.00001 -0.00517 -0.00518 -1.80673 D19 -1.10362 -0.00005 0.00002 -0.00335 -0.00332 -1.10694 D20 -3.06669 -0.00029 0.00001 -0.00750 -0.00749 -3.07419 D21 0.62474 -0.00018 0.00002 -0.00495 -0.00493 0.61981 D22 1.64038 0.00010 0.00000 0.00026 0.00026 1.64064 D23 -0.32270 -0.00015 -0.00002 -0.00389 -0.00391 -0.32661 D24 -2.91445 -0.00004 0.00000 -0.00135 -0.00135 -2.91580 D25 -0.00034 0.00000 0.00000 0.00006 0.00006 -0.00028 D26 2.09318 0.00011 0.00000 0.00051 0.00051 2.09369 D27 -2.18133 0.00007 -0.00001 0.00005 0.00005 -2.18129 D28 2.18068 -0.00007 0.00001 0.00007 0.00008 2.18075 D29 -2.00899 0.00004 0.00001 0.00052 0.00052 -2.00847 D30 -0.00032 0.00000 0.00000 0.00006 0.00006 -0.00026 D31 -2.09385 -0.00011 0.00000 -0.00039 -0.00039 -2.09423 D32 -0.00033 0.00000 0.00000 0.00006 0.00006 -0.00027 D33 2.00834 -0.00004 -0.00001 -0.00040 -0.00041 2.00794 D34 -1.86087 0.00016 -0.00001 0.00242 0.00241 -1.85846 D35 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D36 1.80214 0.00030 0.00001 0.00498 0.00499 1.80713 D37 1.10380 0.00005 -0.00002 0.00338 0.00336 1.10716 D38 -1.63962 -0.00010 0.00000 -0.00058 -0.00058 -1.64020 D39 -0.62482 0.00019 -0.00002 0.00506 0.00504 -0.61978 D40 2.91494 0.00003 0.00000 0.00110 0.00110 2.91604 D41 3.06672 0.00029 0.00000 0.00756 0.00756 3.07427 D42 0.32329 0.00014 0.00002 0.00360 0.00362 0.32691 D43 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D44 1.86136 -0.00017 0.00001 -0.00254 -0.00254 1.85883 D45 -1.80173 -0.00030 -0.00001 -0.00507 -0.00508 -1.80681 D46 -1.10345 -0.00005 0.00002 -0.00348 -0.00345 -1.10691 D47 0.62507 -0.00019 0.00002 -0.00512 -0.00510 0.61997 D48 -3.06649 -0.00030 0.00000 -0.00765 -0.00764 -3.07413 D49 1.63996 0.00010 0.00000 0.00049 0.00050 1.64045 D50 -2.91470 -0.00003 0.00000 -0.00114 -0.00115 -2.91585 D51 -0.32308 -0.00014 -0.00002 -0.00367 -0.00369 -0.32677 D52 0.00025 0.00000 0.00000 -0.00008 -0.00008 0.00017 D53 -1.86095 0.00017 -0.00001 0.00242 0.00241 -1.85854 D54 1.80214 0.00030 0.00001 0.00500 0.00500 1.80714 D55 -0.00050 0.00000 0.00000 0.00016 0.00016 -0.00034 D56 -0.00032 0.00000 0.00000 0.00005 0.00005 -0.00027 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.014623 0.001800 NO RMS Displacement 0.003056 0.001200 NO Predicted change in Energy=-2.496433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091251 1.219748 -0.176461 2 6 0 1.428001 0.000690 0.411323 3 6 0 1.092447 -1.218839 -0.176164 4 6 0 -1.091230 -1.219763 -0.176356 5 6 0 -1.427924 -0.000684 0.411409 6 6 0 -1.092331 1.218827 -0.176117 7 1 0 1.315402 2.147594 0.344034 8 1 0 1.613665 0.000901 1.486677 9 1 0 -1.613361 -0.000883 1.486808 10 1 0 -1.110307 1.299419 -1.260083 11 1 0 -1.317226 2.146313 0.344706 12 1 0 1.108917 1.299983 -1.260461 13 1 0 1.317432 -2.146305 0.344653 14 1 0 1.110250 -1.299417 -1.260129 15 1 0 -1.108970 -1.300065 -1.260352 16 1 0 -1.315391 -2.147577 0.344197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394630 0.000000 3 C 2.438587 1.394629 0.000000 4 C 3.273291 2.860314 2.183677 0.000000 5 C 2.860295 2.855925 2.860317 1.394627 0.000000 6 C 2.183582 2.860247 3.273449 2.438590 1.394638 7 H 1.087225 2.150908 3.413677 4.171544 3.485036 8 H 2.127095 1.091264 2.127082 3.401787 3.226061 9 H 3.401666 3.225919 3.401513 2.127064 1.091269 10 H 2.455085 3.305042 3.516906 2.742463 2.141269 11 H 2.632660 3.484883 4.171580 3.413656 2.150884 12 H 1.087109 2.141223 2.742341 3.516397 3.304912 13 H 3.413654 2.150874 1.087227 2.632789 3.484985 14 H 2.742425 2.141261 1.087102 2.455081 3.305008 15 H 3.516426 3.304949 2.455259 1.087112 2.141240 16 H 4.171557 3.485076 2.632682 1.087227 2.150891 6 7 8 9 10 6 C 0.000000 7 H 2.632555 0.000000 8 H 3.401564 2.450078 0.000000 9 H 2.127083 3.807827 3.227027 0.000000 10 H 1.087107 3.029300 4.080547 3.080464 0.000000 11 H 1.087228 2.632629 3.807494 2.450009 1.826306 12 H 2.455174 1.826331 3.080447 4.080507 2.219224 13 H 4.171602 4.293900 2.449993 3.807479 4.510222 14 H 3.516817 3.807535 3.080455 4.080431 3.418307 15 H 2.742382 4.509766 4.080616 3.080450 2.599484 16 H 3.413672 5.036821 3.807964 2.450028 3.807565 11 12 13 14 15 11 H 0.000000 12 H 3.029687 0.000000 13 H 5.036665 3.807463 0.000000 14 H 4.510122 2.599401 1.826327 0.000000 15 H 3.807506 3.417495 3.029784 2.219220 0.000000 16 H 4.293891 4.509752 2.632823 3.029352 1.826326 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 -1.091593 1.219412 0.176806 2 6 0 -1.427964 0.000250 -0.410978 3 6 0 -1.092031 -1.219175 0.176509 4 6 0 1.091646 -1.219420 0.176701 5 6 0 1.427961 -0.000237 -0.411065 6 6 0 1.091989 1.219170 0.176461 7 1 0 -1.316033 2.147189 -0.343690 8 1 0 -1.613628 0.000403 -1.486333 9 1 0 1.613399 -0.000378 -1.486463 10 1 0 1.109940 1.299767 1.260428 11 1 0 1.316596 2.146726 -0.344361 12 1 0 -1.109284 1.299642 1.260805 13 1 0 -1.316727 -2.146711 -0.344309 14 1 0 -1.109809 -1.299759 1.260474 15 1 0 1.109411 -1.299716 1.260697 16 1 0 1.316095 -2.147164 -0.343853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4473816 3.6037733 2.2960751 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5709782831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\boat_DFT_6-31_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000004 -0.000032 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543037896 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 0.000813345 -0.000073124 0.000078341 2 6 -0.000802355 -0.000007095 -0.000113880 3 6 0.000823982 0.000080456 0.000080650 4 6 -0.000834192 0.000075520 0.000079612 5 6 0.000819570 -0.000005773 -0.000108423 6 6 -0.000819656 -0.000070021 0.000074090 7 1 0.000191327 -0.000072651 -0.000052135 8 1 -0.000040199 0.000000923 -0.000072938 9 1 0.000033988 0.000000742 -0.000076404 10 1 0.000118084 0.000004441 0.000066818 11 1 -0.000187896 -0.000072928 -0.000052242 12 1 -0.000120116 0.000009184 0.000068087 13 1 0.000185811 0.000071556 -0.000053735 14 1 -0.000117404 -0.000006564 0.000064822 15 1 0.000122414 -0.000007100 0.000069476 16 1 -0.000186704 0.000072434 -0.000052138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834192 RMS 0.000301319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382021 RMS 0.000114163 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.81D-05 DEPred=-2.50D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 8.4853D-01 9.2936D-02 Trust test= 1.53D+00 RLast= 3.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00614 0.01258 0.01812 0.02454 0.02489 Eigenvalues --- 0.03496 0.03570 0.03978 0.04502 0.04505 Eigenvalues --- 0.04837 0.05131 0.05522 0.06369 0.06935 Eigenvalues --- 0.07017 0.07178 0.07747 0.07748 0.07957 Eigenvalues --- 0.08353 0.08621 0.09011 0.11280 0.14614 Eigenvalues --- 0.15141 0.15354 0.19161 0.33371 0.33703 Eigenvalues --- 0.36436 0.36532 0.36694 0.36737 0.36737 Eigenvalues --- 0.36737 0.36886 0.36940 0.40409 0.46154 Eigenvalues --- 0.47800 0.49454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.63663059D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12822 -1.12822 Iteration 1 RMS(Cart)= 0.00392254 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63547 -0.00026 -0.00140 0.00029 -0.00111 2.63436 R2 4.12637 0.00038 0.01040 0.00512 0.01553 4.14190 R3 2.05456 -0.00005 -0.00023 0.00019 -0.00004 2.05452 R4 2.05434 -0.00007 0.00021 -0.00031 -0.00009 2.05425 R5 2.63547 -0.00027 -0.00142 0.00027 -0.00114 2.63432 R6 2.06219 -0.00008 0.00046 -0.00052 -0.00006 2.06213 R7 4.12655 0.00038 0.01043 0.00523 0.01566 4.14221 R8 2.05456 -0.00005 -0.00023 0.00019 -0.00004 2.05452 R9 2.05432 -0.00007 0.00022 -0.00030 -0.00009 2.05424 R10 2.63546 -0.00027 -0.00142 0.00027 -0.00115 2.63431 R11 2.05434 -0.00007 0.00021 -0.00030 -0.00010 2.05424 R12 2.05456 -0.00005 -0.00022 0.00018 -0.00004 2.05452 R13 2.63548 -0.00026 -0.00140 0.00028 -0.00112 2.63437 R14 2.06220 -0.00008 0.00044 -0.00052 -0.00008 2.06212 R15 2.05433 -0.00007 0.00020 -0.00030 -0.00010 2.05424 R16 2.05456 -0.00005 -0.00022 0.00018 -0.00004 2.05452 R17 4.19373 0.00009 0.00729 0.00130 0.00860 4.20232 R18 4.19372 0.00009 0.00731 0.00136 0.00867 4.20239 A1 1.81422 -0.00010 -0.00216 -0.00152 -0.00368 1.81054 A2 2.08796 -0.00004 -0.00145 0.00082 -0.00063 2.08734 A3 2.07242 0.00007 0.00107 0.00005 0.00111 2.07353 A4 1.77874 0.00014 0.00565 -0.00048 0.00517 1.78392 A5 1.58724 -0.00007 -0.00078 -0.00093 -0.00171 1.58553 A6 1.99438 -0.00001 -0.00097 0.00069 -0.00028 1.99410 A7 2.12789 0.00031 0.00158 0.00170 0.00328 2.13117 A8 2.04455 -0.00013 -0.00008 -0.00027 -0.00036 2.04419 A9 2.04453 -0.00013 -0.00006 -0.00026 -0.00034 2.04419 A10 1.81420 -0.00010 -0.00217 -0.00155 -0.00371 1.81049 A11 2.08791 -0.00003 -0.00139 0.00083 -0.00055 2.08736 A12 2.07249 0.00007 0.00104 0.00005 0.00108 2.07357 A13 1.77891 0.00013 0.00555 -0.00051 0.00504 1.78395 A14 1.58706 -0.00007 -0.00074 -0.00092 -0.00166 1.58540 A15 1.99438 -0.00001 -0.00097 0.00070 -0.00027 1.99412 A16 1.81421 -0.00010 -0.00223 -0.00153 -0.00375 1.81046 A17 1.58723 -0.00007 -0.00078 -0.00096 -0.00174 1.58549 A18 1.77879 0.00014 0.00560 -0.00049 0.00511 1.78390 A19 2.07244 0.00007 0.00105 0.00005 0.00109 2.07354 A20 2.08794 -0.00003 -0.00139 0.00082 -0.00056 2.08738 A21 1.99437 -0.00001 -0.00096 0.00071 -0.00025 1.99412 A22 2.12789 0.00031 0.00157 0.00172 0.00328 2.13117 A23 2.04450 -0.00013 0.00004 -0.00029 -0.00027 2.04423 A24 2.04451 -0.00013 -0.00003 -0.00027 -0.00031 2.04420 A25 1.81426 -0.00010 -0.00223 -0.00152 -0.00374 1.81052 A26 1.58714 -0.00007 -0.00074 -0.00092 -0.00166 1.58548 A27 1.77886 0.00014 0.00561 -0.00051 0.00510 1.78396 A28 2.07248 0.00007 0.00104 0.00003 0.00106 2.07354 A29 2.08791 -0.00004 -0.00143 0.00084 -0.00059 2.08732 A30 1.99434 -0.00001 -0.00093 0.00070 -0.00023 1.99411 A31 1.55445 0.00007 0.00074 0.00092 0.00166 1.55611 A32 1.55436 0.00007 0.00077 0.00094 0.00171 1.55607 A33 1.55454 0.00007 0.00074 0.00092 0.00166 1.55620 A34 1.55435 0.00007 0.00078 0.00096 0.00175 1.55610 D1 1.10723 0.00004 0.00364 0.00225 0.00589 1.11312 D2 -1.64035 -0.00007 -0.00041 -0.00101 -0.00141 -1.64176 D3 3.07431 0.00012 0.00845 0.00097 0.00943 3.08373 D4 0.32673 0.00001 0.00441 -0.00229 0.00212 0.32885 D5 -0.61972 0.00016 0.00549 0.00425 0.00974 -0.60998 D6 2.91589 0.00006 0.00144 0.00099 0.00243 2.91832 D7 -0.00030 0.00000 0.00015 0.00005 0.00020 -0.00009 D8 -2.09428 -0.00004 -0.00035 0.00054 0.00018 -2.09410 D9 2.18074 -0.00002 0.00013 0.00010 0.00022 2.18096 D10 -2.18132 0.00002 0.00016 0.00000 0.00017 -2.18116 D11 2.00788 -0.00001 -0.00035 0.00049 0.00015 2.00802 D12 -0.00029 0.00000 0.00013 0.00005 0.00019 -0.00010 D13 2.09364 0.00004 0.00069 -0.00042 0.00027 2.09391 D14 -0.00034 0.00000 0.00018 0.00007 0.00025 -0.00010 D15 -2.00851 0.00002 0.00066 -0.00037 0.00029 -2.00822 D16 1.85887 -0.00015 -0.00284 -0.00232 -0.00516 1.85372 D17 0.00017 0.00000 -0.00009 -0.00003 -0.00012 0.00005 D18 -1.80673 -0.00012 -0.00584 0.00084 -0.00500 -1.81172 D19 -1.10694 -0.00004 -0.00375 -0.00230 -0.00605 -1.11299 D20 -3.07419 -0.00012 -0.00846 -0.00097 -0.00943 -3.08361 D21 0.61981 -0.00016 -0.00557 -0.00430 -0.00986 0.60994 D22 1.64064 0.00006 0.00030 0.00096 0.00126 1.64190 D23 -0.32661 -0.00001 -0.00441 0.00229 -0.00212 -0.32873 D24 -2.91580 -0.00006 -0.00152 -0.00104 -0.00256 -2.91836 D25 -0.00028 0.00000 0.00007 0.00008 0.00015 -0.00013 D26 2.09369 0.00004 0.00057 -0.00041 0.00017 2.09386 D27 -2.18129 0.00002 0.00005 0.00004 0.00009 -2.18120 D28 2.18075 -0.00002 0.00009 0.00011 0.00019 2.18094 D29 -2.00847 0.00002 0.00059 -0.00037 0.00022 -2.00825 D30 -0.00026 0.00000 0.00007 0.00007 0.00014 -0.00012 D31 -2.09423 -0.00004 -0.00044 0.00055 0.00010 -2.09413 D32 -0.00027 0.00000 0.00006 0.00007 0.00013 -0.00014 D33 2.00794 -0.00002 -0.00046 0.00051 0.00005 2.00799 D34 -1.85846 0.00015 0.00272 0.00227 0.00499 -1.85347 D35 0.00013 0.00000 -0.00003 -0.00003 -0.00006 0.00007 D36 1.80713 0.00011 0.00563 -0.00094 0.00469 1.81182 D37 1.10716 0.00004 0.00379 0.00221 0.00600 1.11316 D38 -1.64020 -0.00007 -0.00065 -0.00100 -0.00165 -1.64186 D39 -0.61978 0.00016 0.00568 0.00425 0.00994 -0.60985 D40 2.91604 0.00006 0.00124 0.00104 0.00228 2.91832 D41 3.07427 0.00012 0.00852 0.00091 0.00944 3.08371 D42 0.32691 0.00001 0.00408 -0.00230 0.00178 0.32869 D43 0.00013 0.00000 -0.00003 -0.00003 -0.00006 0.00007 D44 1.85883 -0.00015 -0.00286 -0.00235 -0.00521 1.85362 D45 -1.80681 -0.00011 -0.00573 0.00087 -0.00486 -1.81167 D46 -1.10691 -0.00004 -0.00390 -0.00228 -0.00618 -1.11309 D47 0.61997 -0.00016 -0.00575 -0.00427 -0.01002 0.60996 D48 -3.07413 -0.00012 -0.00862 -0.00097 -0.00960 -3.08373 D49 1.64045 0.00007 0.00056 0.00092 0.00149 1.64194 D50 -2.91585 -0.00005 -0.00129 -0.00106 -0.00235 -2.91820 D51 -0.32677 -0.00001 -0.00417 0.00223 -0.00193 -0.32871 D52 0.00017 0.00000 -0.00009 -0.00003 -0.00012 0.00005 D53 -1.85854 0.00015 0.00272 0.00225 0.00497 -1.85357 D54 1.80714 0.00012 0.00564 -0.00094 0.00471 1.81185 D55 -0.00034 0.00000 0.00018 0.00006 0.00024 -0.00010 D56 -0.00027 0.00000 0.00006 0.00006 0.00013 -0.00014 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.018095 0.001800 NO RMS Displacement 0.003926 0.001200 NO Predicted change in Energy=-2.028953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095368 1.220363 -0.176319 2 6 0 1.426990 0.000668 0.411671 3 6 0 1.096583 -1.219400 -0.176180 4 6 0 -1.095381 -1.220373 -0.176196 5 6 0 -1.426828 -0.000670 0.411814 6 6 0 -1.096429 1.219385 -0.176125 7 1 0 1.324957 2.147150 0.343653 8 1 0 1.612117 0.000818 1.487085 9 1 0 -1.611922 -0.000768 1.487229 10 1 0 -1.112527 1.299872 -1.260077 11 1 0 -1.326802 2.145906 0.343979 12 1 0 1.111246 1.300759 -1.260286 13 1 0 1.326980 -2.145911 0.343926 14 1 0 1.112496 -1.299930 -1.260132 15 1 0 -1.111311 -1.300764 -1.260161 16 1 0 -1.324910 -2.147161 0.343802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394045 0.000000 3 C 2.439763 1.394024 0.000000 4 C 3.279721 2.863369 2.191964 0.000000 5 C 2.863266 2.853818 2.863328 1.394019 0.000000 6 C 2.191797 2.863288 3.279783 2.439759 1.394048 7 H 1.087206 2.149982 3.414094 4.179532 3.491432 8 H 2.126319 1.091232 2.126301 3.404167 3.223569 9 H 3.404111 3.223633 3.404114 2.126319 1.091227 10 H 2.460823 3.306330 3.521609 2.743488 2.141358 11 H 2.644664 3.491418 4.179551 3.414085 2.149976 12 H 1.087060 2.141348 2.743483 3.521443 3.306275 13 H 3.414103 2.149974 1.087206 2.644803 3.491436 14 H 2.743505 2.141351 1.087056 2.460888 3.306305 15 H 3.521395 3.306314 2.460982 1.087059 2.141331 16 H 4.179532 3.491522 2.644760 1.087207 2.149986 6 7 8 9 10 6 C 0.000000 7 H 2.644622 0.000000 8 H 3.404026 2.448804 0.000000 9 H 2.126324 3.813998 3.224040 0.000000 10 H 1.087055 3.038282 4.081436 3.080381 0.000000 11 H 1.087208 2.651759 3.813835 2.448781 1.826111 12 H 2.460865 1.826108 3.080384 4.081477 2.223773 13 H 4.179544 4.293062 2.448787 3.813912 4.516352 14 H 3.521558 3.807838 3.080384 4.081454 3.421944 15 H 2.743448 4.516163 4.081487 3.080382 2.600636 16 H 3.414113 5.046078 3.814058 2.448837 3.807830 11 12 13 14 15 11 H 0.000000 12 H 3.038423 0.000000 13 H 5.046014 3.807830 0.000000 14 H 4.516319 2.600689 1.826113 0.000000 15 H 3.807786 3.421649 3.038525 2.223807 0.000000 16 H 4.293068 4.516205 2.651891 3.038315 1.826119 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 -1.095818 1.219921 0.176776 2 6 0 -1.426943 0.000091 -0.411214 3 6 0 -1.096040 -1.219842 0.176637 4 6 0 1.095924 -1.219923 0.176652 5 6 0 1.426875 -0.000085 -0.411358 6 6 0 1.095979 1.219836 0.176582 7 1 0 -1.325784 2.146615 -0.343196 8 1 0 -1.612071 0.000166 -1.486628 9 1 0 1.611969 -0.000108 -1.486773 10 1 0 1.112044 1.300329 1.260533 11 1 0 1.325975 2.146450 -0.343522 12 1 0 -1.111729 1.300311 1.260743 13 1 0 -1.326060 -2.146447 -0.343469 14 1 0 -1.111921 -1.300379 1.260589 15 1 0 1.111887 -1.300307 1.260618 16 1 0 1.325830 -2.146618 -0.343346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444921 3.5914905 2.2904416 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4162494347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\boat_DFT_6-31_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000004 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543061598 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 0.000709509 0.000031005 -0.000052439 2 6 -0.000282551 -0.000007202 0.000001887 3 6 0.000727472 -0.000023226 -0.000051796 4 6 -0.000727077 -0.000025026 -0.000046897 5 6 0.000271676 -0.000002341 -0.000006208 6 6 -0.000706169 0.000026912 -0.000046955 7 1 -0.000182050 -0.000023204 0.000041830 8 1 0.000038228 0.000000149 -0.000056479 9 1 -0.000033967 -0.000001552 -0.000053294 10 1 0.000161118 -0.000055192 0.000034977 11 1 0.000182831 -0.000023218 0.000040321 12 1 -0.000162028 -0.000055172 0.000037295 13 1 -0.000183221 0.000023029 0.000042260 14 1 -0.000162828 0.000055652 0.000035670 15 1 0.000166657 0.000054724 0.000037467 16 1 0.000182399 0.000024662 0.000042360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727472 RMS 0.000228289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251064 RMS 0.000058410 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.37D-05 DEPred=-2.03D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 8.4853D-01 1.3387D-01 Trust test= 1.17D+00 RLast= 4.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00614 0.01261 0.01403 0.02449 0.02458 Eigenvalues --- 0.03486 0.03570 0.03954 0.04505 0.04509 Eigenvalues --- 0.04842 0.05514 0.05632 0.06390 0.06925 Eigenvalues --- 0.06995 0.07000 0.07738 0.07794 0.07958 Eigenvalues --- 0.08651 0.08985 0.09051 0.11283 0.14667 Eigenvalues --- 0.15174 0.15332 0.19349 0.33383 0.33712 Eigenvalues --- 0.36436 0.36511 0.36695 0.36737 0.36737 Eigenvalues --- 0.36737 0.36785 0.36936 0.40384 0.46152 Eigenvalues --- 0.47831 0.49456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.52190550D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31666 -0.45613 0.13946 Iteration 1 RMS(Cart)= 0.00122380 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 -0.00008 -0.00018 -0.00041 -0.00059 2.63377 R2 4.14190 0.00024 0.00363 0.00508 0.00871 4.15060 R3 2.05452 -0.00004 0.00002 -0.00016 -0.00014 2.05438 R4 2.05425 -0.00004 -0.00006 -0.00003 -0.00009 2.05416 R5 2.63432 -0.00009 -0.00019 -0.00043 -0.00062 2.63370 R6 2.06213 -0.00005 -0.00008 0.00002 -0.00005 2.06208 R7 4.14221 0.00025 0.00367 0.00525 0.00892 4.15113 R8 2.05452 -0.00004 0.00002 -0.00016 -0.00014 2.05438 R9 2.05424 -0.00004 -0.00005 -0.00003 -0.00009 2.05415 R10 2.63431 -0.00009 -0.00019 -0.00043 -0.00062 2.63370 R11 2.05424 -0.00004 -0.00006 -0.00003 -0.00009 2.05415 R12 2.05452 -0.00004 0.00001 -0.00016 -0.00015 2.05438 R13 2.63437 -0.00008 -0.00018 -0.00042 -0.00060 2.63377 R14 2.06212 -0.00005 -0.00008 0.00003 -0.00005 2.06207 R15 2.05424 -0.00004 -0.00006 -0.00003 -0.00009 2.05415 R16 2.05452 -0.00004 0.00001 -0.00016 -0.00015 2.05438 R17 4.20232 0.00000 0.00182 0.00133 0.00315 4.20547 R18 4.20239 0.00001 0.00184 0.00140 0.00324 4.20563 A1 1.81054 -0.00001 -0.00090 -0.00043 -0.00132 1.80922 A2 2.08734 0.00003 -0.00002 0.00019 0.00017 2.08750 A3 2.07353 0.00000 0.00022 0.00037 0.00058 2.07411 A4 1.78392 -0.00007 0.00094 -0.00102 -0.00008 1.78384 A5 1.58553 -0.00006 -0.00045 -0.00092 -0.00136 1.58416 A6 1.99410 0.00004 0.00003 0.00071 0.00074 1.99484 A7 2.13117 0.00001 0.00084 0.00008 0.00092 2.13209 A8 2.04419 0.00000 -0.00010 0.00016 0.00005 2.04424 A9 2.04419 0.00000 -0.00010 0.00016 0.00006 2.04425 A10 1.81049 -0.00001 -0.00091 -0.00046 -0.00136 1.80913 A11 2.08736 0.00003 0.00000 0.00020 0.00019 2.08755 A12 2.07357 0.00000 0.00021 0.00037 0.00059 2.07415 A13 1.78395 -0.00007 0.00091 -0.00103 -0.00012 1.78383 A14 1.58540 -0.00006 -0.00043 -0.00092 -0.00136 1.58404 A15 1.99412 0.00004 0.00004 0.00072 0.00075 1.99487 A16 1.81046 -0.00001 -0.00091 -0.00045 -0.00136 1.80910 A17 1.58549 -0.00006 -0.00046 -0.00095 -0.00141 1.58408 A18 1.78390 -0.00007 0.00093 -0.00102 -0.00009 1.78381 A19 2.07354 0.00000 0.00022 0.00039 0.00060 2.07414 A20 2.08738 0.00003 -0.00001 0.00019 0.00018 2.08756 A21 1.99412 0.00004 0.00004 0.00072 0.00076 1.99488 A22 2.13117 0.00001 0.00084 0.00008 0.00092 2.13209 A23 2.04423 0.00000 -0.00009 0.00014 0.00005 2.04428 A24 2.04420 0.00000 -0.00010 0.00015 0.00005 2.04425 A25 1.81052 0.00000 -0.00091 -0.00042 -0.00133 1.80919 A26 1.58548 -0.00006 -0.00043 -0.00091 -0.00134 1.58414 A27 1.78396 -0.00007 0.00092 -0.00103 -0.00011 1.78385 A28 2.07354 0.00000 0.00021 0.00036 0.00057 2.07411 A29 2.08732 0.00003 -0.00001 0.00019 0.00018 2.08750 A30 1.99411 0.00004 0.00004 0.00070 0.00075 1.99486 A31 1.55611 0.00006 0.00043 0.00091 0.00134 1.55745 A32 1.55607 0.00006 0.00045 0.00092 0.00136 1.55743 A33 1.55620 0.00006 0.00043 0.00092 0.00136 1.55755 A34 1.55610 0.00006 0.00046 0.00095 0.00141 1.55751 D1 1.11312 0.00001 0.00142 0.00089 0.00231 1.11543 D2 -1.64176 -0.00001 -0.00040 -0.00028 -0.00068 -1.64245 D3 3.08373 -0.00007 0.00194 -0.00060 0.00135 3.08508 D4 0.32885 -0.00009 0.00013 -0.00177 -0.00164 0.32721 D5 -0.60998 0.00008 0.00241 0.00211 0.00452 -0.60546 D6 2.91832 0.00006 0.00059 0.00094 0.00153 2.91985 D7 -0.00009 0.00000 0.00005 0.00003 0.00007 -0.00002 D8 -2.09410 0.00002 0.00010 -0.00002 0.00008 -2.09402 D9 2.18096 0.00000 0.00005 -0.00040 -0.00035 2.18061 D10 -2.18116 0.00000 0.00003 0.00046 0.00050 -2.18066 D11 2.00802 0.00002 0.00009 0.00041 0.00050 2.00852 D12 -0.00010 0.00000 0.00004 0.00003 0.00007 -0.00003 D13 2.09391 -0.00002 0.00000 0.00008 0.00008 2.09399 D14 -0.00010 0.00000 0.00006 0.00003 0.00009 -0.00001 D15 -2.00822 -0.00002 0.00001 -0.00035 -0.00034 -2.00856 D16 1.85372 -0.00004 -0.00128 -0.00097 -0.00225 1.85146 D17 0.00005 0.00000 -0.00003 -0.00001 -0.00004 0.00001 D18 -1.81172 0.00010 -0.00086 0.00145 0.00059 -1.81114 D19 -1.11299 -0.00001 -0.00145 -0.00091 -0.00236 -1.11535 D20 -3.08361 0.00007 -0.00194 0.00062 -0.00132 -3.08494 D21 0.60994 -0.00008 -0.00244 -0.00215 -0.00459 0.60535 D22 1.64190 0.00001 0.00036 0.00027 0.00063 1.64252 D23 -0.32873 0.00009 -0.00013 0.00179 0.00166 -0.32707 D24 -2.91836 -0.00006 -0.00062 -0.00098 -0.00160 -2.91996 D25 -0.00013 0.00000 0.00004 0.00004 0.00008 -0.00005 D26 2.09386 -0.00001 -0.00002 0.00010 0.00008 2.09394 D27 -2.18120 0.00000 0.00002 0.00048 0.00051 -2.18069 D28 2.18094 0.00000 0.00005 -0.00040 -0.00035 2.18059 D29 -2.00825 -0.00002 0.00000 -0.00034 -0.00035 -2.00860 D30 -0.00012 0.00000 0.00003 0.00004 0.00008 -0.00004 D31 -2.09413 0.00001 0.00009 -0.00001 0.00008 -2.09406 D32 -0.00014 0.00000 0.00003 0.00005 0.00008 -0.00006 D33 2.00799 0.00002 0.00007 0.00043 0.00050 2.00849 D34 -1.85347 0.00004 0.00124 0.00097 0.00222 -1.85126 D35 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D36 1.81182 -0.00010 0.00079 -0.00150 -0.00071 1.81110 D37 1.11316 0.00001 0.00143 0.00085 0.00228 1.11545 D38 -1.64186 -0.00001 -0.00044 -0.00027 -0.00071 -1.64257 D39 -0.60985 0.00008 0.00244 0.00212 0.00457 -0.60528 D40 2.91832 0.00006 0.00057 0.00100 0.00157 2.91989 D41 3.08371 -0.00007 0.00194 -0.00065 0.00128 3.08500 D42 0.32869 -0.00009 0.00006 -0.00177 -0.00171 0.32698 D43 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D44 1.85362 -0.00004 -0.00130 -0.00102 -0.00232 1.85130 D45 -1.81167 0.00010 -0.00083 0.00145 0.00062 -1.81104 D46 -1.11309 -0.00001 -0.00147 -0.00090 -0.00238 -1.11546 D47 0.60996 -0.00008 -0.00246 -0.00211 -0.00457 0.60539 D48 -3.08373 0.00007 -0.00197 0.00060 -0.00138 -3.08511 D49 1.64194 0.00001 0.00040 0.00022 0.00062 1.64256 D50 -2.91820 -0.00006 -0.00059 -0.00099 -0.00157 -2.91978 D51 -0.32871 0.00009 -0.00010 0.00172 0.00162 -0.32708 D52 0.00005 0.00000 -0.00003 -0.00001 -0.00004 0.00001 D53 -1.85357 0.00004 0.00124 0.00093 0.00216 -1.85141 D54 1.81185 -0.00010 0.00079 -0.00149 -0.00070 1.81115 D55 -0.00010 0.00000 0.00005 0.00003 0.00008 -0.00001 D56 -0.00014 0.00000 0.00003 0.00005 0.00008 -0.00006 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004470 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-3.785275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097674 1.220403 -0.176402 2 6 0 1.427426 0.000657 0.411794 3 6 0 1.098936 -1.219417 -0.176336 4 6 0 -1.097747 -1.220414 -0.176276 5 6 0 -1.427267 -0.000662 0.411938 6 6 0 -1.098731 1.219404 -0.176275 7 1 0 1.327142 2.146982 0.343837 8 1 0 1.612551 0.000779 1.487179 9 1 0 -1.612365 -0.000729 1.487325 10 1 0 -1.113337 1.299682 -1.260217 11 1 0 -1.328994 2.145756 0.344016 12 1 0 1.112103 1.300682 -1.260350 13 1 0 1.329215 -2.145761 0.343960 14 1 0 1.113338 -1.299742 -1.260279 15 1 0 -1.112184 -1.300686 -1.260224 16 1 0 -1.327136 -2.146993 0.343995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393733 0.000000 3 C 2.439821 1.393695 0.000000 4 C 3.282904 2.865892 2.196683 0.000000 5 C 2.865741 2.854693 2.865857 1.393691 0.000000 6 C 2.196405 2.865770 3.282924 2.439818 1.393733 7 H 1.087130 2.149741 3.413986 4.182100 3.493391 8 H 2.126049 1.091203 2.126020 3.406480 3.224381 9 H 3.406385 3.224453 3.406482 2.126036 1.091200 10 H 2.463638 3.307350 3.523466 2.743365 2.141390 11 H 2.648741 3.493407 4.182105 3.413983 2.149740 12 H 1.087013 2.141392 2.743385 3.523433 3.307332 13 H 3.414008 2.149734 1.087129 2.648972 3.493460 14 H 2.743386 2.141382 1.087010 2.463787 3.307354 15 H 3.523355 3.307379 2.463832 1.087011 2.141370 16 H 4.182089 3.493509 2.648956 1.087129 2.149739 6 7 8 9 10 6 C 0.000000 7 H 2.648731 0.000000 8 H 3.406343 2.448444 0.000000 9 H 2.126055 3.815878 3.224916 0.000000 10 H 1.087009 3.040863 4.082377 3.080436 0.000000 11 H 1.087130 2.656136 3.815814 2.448439 1.826448 12 H 2.463658 1.826439 3.080441 4.082415 2.225441 13 H 4.182093 4.292743 2.448441 3.815932 4.517801 14 H 3.523408 3.807730 3.080437 4.082427 3.422731 15 H 2.743352 4.517713 4.082427 3.080436 2.600368 16 H 3.414012 5.048109 3.815960 2.448470 3.807725 11 12 13 14 15 11 H 0.000000 12 H 3.040904 0.000000 13 H 5.048088 3.807745 0.000000 14 H 4.517765 2.600424 1.826454 0.000000 15 H 3.807697 3.422655 3.041050 2.225522 0.000000 16 H 4.292749 4.517773 2.656351 3.040960 1.826460 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 -1.098172 1.219918 0.176834 2 6 0 -1.427381 0.000026 -0.411361 3 6 0 -1.098347 -1.219902 0.176769 4 6 0 1.098336 -1.219920 0.176709 5 6 0 1.427312 -0.000021 -0.411506 6 6 0 1.098233 1.219898 0.176707 7 1 0 -1.328053 2.146395 -0.343404 8 1 0 -1.612505 0.000065 -1.486747 9 1 0 1.612410 -0.000006 -1.486892 10 1 0 1.112803 1.300182 1.260650 11 1 0 1.328083 2.146353 -0.343583 12 1 0 -1.112637 1.300191 1.260783 13 1 0 -1.328213 -2.146349 -0.343528 14 1 0 -1.112713 -1.300233 1.260711 15 1 0 1.112809 -1.300186 1.260656 16 1 0 1.328138 -2.146397 -0.343562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442696 3.5834432 2.2872396 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3322017330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\boat_DFT_6-31_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543068331 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 0.000543912 0.000095427 -0.000078641 2 6 -0.000214897 -0.000010520 0.000063187 3 6 0.000574414 -0.000084472 -0.000076109 4 6 -0.000571900 -0.000084452 -0.000072382 5 6 0.000202792 -0.000007418 0.000056863 6 6 -0.000539278 0.000091194 -0.000074186 7 1 -0.000210799 0.000020879 0.000036607 8 1 0.000050929 -0.000000001 -0.000041694 9 1 -0.000046495 -0.000001199 -0.000039008 10 1 0.000149359 -0.000043239 0.000027809 11 1 0.000210527 0.000021224 0.000035488 12 1 -0.000150047 -0.000044423 0.000029339 13 1 -0.000211561 -0.000020789 0.000037413 14 1 -0.000154307 0.000044227 0.000028605 15 1 0.000156453 0.000043530 0.000029528 16 1 0.000210899 -0.000019967 0.000037181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574414 RMS 0.000187640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140963 RMS 0.000049843 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.73D-06 DEPred=-3.79D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7159D-02 Trust test= 1.78D+00 RLast= 1.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00612 0.00737 0.01262 0.02432 0.02448 Eigenvalues --- 0.03565 0.03573 0.03945 0.04503 0.04504 Eigenvalues --- 0.04697 0.04837 0.05513 0.06224 0.06401 Eigenvalues --- 0.06926 0.06996 0.07740 0.07743 0.07958 Eigenvalues --- 0.08665 0.08978 0.09539 0.11278 0.14687 Eigenvalues --- 0.15186 0.15322 0.19411 0.33387 0.33717 Eigenvalues --- 0.36410 0.36436 0.36625 0.36695 0.36737 Eigenvalues --- 0.36737 0.36737 0.36965 0.40381 0.46154 Eigenvalues --- 0.47840 0.51755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.67618388D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.71840 -2.43995 -1.28878 1.01034 Iteration 1 RMS(Cart)= 0.00195361 RMS(Int)= 0.00001242 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63377 0.00005 -0.00066 -0.00007 -0.00074 2.63304 R2 4.15060 0.00012 0.01868 -0.00014 0.01853 4.16914 R3 2.05438 -0.00001 -0.00020 -0.00011 -0.00030 2.05408 R4 2.05416 -0.00003 -0.00046 0.00017 -0.00029 2.05386 R5 2.63370 0.00004 -0.00074 -0.00013 -0.00087 2.63283 R6 2.06208 -0.00003 -0.00058 0.00045 -0.00013 2.06195 R7 4.15113 0.00014 0.01926 0.00033 0.01958 4.17071 R8 2.05438 -0.00001 -0.00020 -0.00011 -0.00031 2.05407 R9 2.05415 -0.00003 -0.00045 0.00016 -0.00029 2.05386 R10 2.63370 0.00004 -0.00073 -0.00013 -0.00086 2.63284 R11 2.05415 -0.00003 -0.00046 0.00016 -0.00030 2.05386 R12 2.05438 -0.00001 -0.00021 -0.00010 -0.00031 2.05407 R13 2.63377 0.00005 -0.00068 -0.00006 -0.00074 2.63303 R14 2.06207 -0.00003 -0.00056 0.00044 -0.00011 2.06195 R15 2.05415 -0.00003 -0.00044 0.00016 -0.00028 2.05387 R16 2.05438 -0.00001 -0.00021 -0.00009 -0.00031 2.05407 R17 4.20547 -0.00002 0.00443 -0.00115 0.00328 4.20876 R18 4.20563 -0.00002 0.00467 -0.00100 0.00368 4.20930 A1 1.80922 -0.00001 -0.00268 -0.00030 -0.00298 1.80624 A2 2.08750 0.00005 0.00157 0.00028 0.00182 2.08932 A3 2.07411 -0.00001 0.00094 0.00053 0.00145 2.07557 A4 1.78384 -0.00010 -0.00383 -0.00037 -0.00419 1.77965 A5 1.58416 -0.00003 -0.00349 -0.00025 -0.00373 1.58043 A6 1.99484 0.00003 0.00280 -0.00034 0.00243 1.99726 A7 2.13209 0.00000 0.00199 -0.00024 0.00175 2.13384 A8 2.04424 0.00000 0.00010 0.00026 0.00036 2.04460 A9 2.04425 0.00000 0.00011 0.00026 0.00037 2.04462 A10 1.80913 -0.00001 -0.00280 -0.00039 -0.00318 1.80595 A11 2.08755 0.00005 0.00161 0.00031 0.00189 2.08944 A12 2.07415 -0.00001 0.00096 0.00056 0.00150 2.07566 A13 1.78383 -0.00009 -0.00390 -0.00036 -0.00425 1.77958 A14 1.58404 -0.00004 -0.00349 -0.00033 -0.00382 1.58022 A15 1.99487 0.00003 0.00284 -0.00032 0.00248 1.99735 A16 1.80910 -0.00001 -0.00275 -0.00039 -0.00314 1.80595 A17 1.58408 -0.00004 -0.00361 -0.00032 -0.00392 1.58016 A18 1.78381 -0.00009 -0.00384 -0.00036 -0.00419 1.77962 A19 2.07414 -0.00001 0.00099 0.00057 0.00154 2.07568 A20 2.08756 0.00005 0.00158 0.00032 0.00186 2.08942 A21 1.99488 0.00003 0.00285 -0.00034 0.00248 1.99735 A22 2.13209 0.00000 0.00202 -0.00026 0.00175 2.13384 A23 2.04428 0.00000 0.00002 0.00030 0.00032 2.04460 A24 2.04425 0.00000 0.00008 0.00027 0.00035 2.04460 A25 1.80919 -0.00001 -0.00265 -0.00031 -0.00296 1.80624 A26 1.58414 -0.00004 -0.00344 -0.00024 -0.00369 1.58045 A27 1.78385 -0.00010 -0.00390 -0.00035 -0.00425 1.77961 A28 2.07411 -0.00001 0.00091 0.00055 0.00144 2.07555 A29 2.08750 0.00005 0.00161 0.00027 0.00184 2.08934 A30 1.99486 0.00003 0.00280 -0.00035 0.00242 1.99727 A31 1.55745 0.00003 0.00344 0.00025 0.00369 1.56114 A32 1.55743 0.00004 0.00349 0.00025 0.00374 1.56116 A33 1.55755 0.00004 0.00349 0.00033 0.00382 1.56137 A34 1.55751 0.00004 0.00361 0.00032 0.00393 1.56143 D1 1.11543 0.00002 0.00465 0.00090 0.00556 1.12099 D2 -1.64245 0.00000 -0.00189 0.00002 -0.00186 -1.64431 D3 3.08508 -0.00008 -0.00129 0.00036 -0.00093 3.08415 D4 0.32721 -0.00010 -0.00783 -0.00052 -0.00835 0.31886 D5 -0.60546 0.00007 0.01008 0.00120 0.01129 -0.59417 D6 2.91985 0.00005 0.00354 0.00032 0.00387 2.92372 D7 -0.00002 0.00000 0.00012 -0.00001 0.00011 0.00009 D8 -2.09402 0.00002 0.00058 -0.00046 0.00012 -2.09390 D9 2.18061 0.00001 -0.00100 0.00000 -0.00099 2.17962 D10 -2.18066 -0.00001 0.00126 -0.00003 0.00122 -2.17944 D11 2.00852 0.00001 0.00171 -0.00048 0.00123 2.00976 D12 -0.00003 0.00000 0.00014 -0.00001 0.00012 0.00009 D13 2.09399 -0.00002 -0.00032 0.00043 0.00010 2.09409 D14 -0.00001 0.00000 0.00014 -0.00002 0.00011 0.00010 D15 -2.00856 -0.00001 -0.00144 0.00044 -0.00100 -2.00956 D16 1.85146 -0.00003 -0.00501 -0.00039 -0.00541 1.84606 D17 0.00001 0.00000 -0.00007 0.00001 -0.00006 -0.00005 D18 -1.81114 0.00012 0.00544 0.00058 0.00603 -1.80511 D19 -1.11535 -0.00002 -0.00475 -0.00084 -0.00559 -1.12094 D20 -3.08494 0.00008 0.00135 -0.00027 0.00108 -3.08385 D21 0.60535 -0.00007 -0.01024 -0.00128 -0.01152 0.59383 D22 1.64252 0.00000 0.00179 0.00004 0.00183 1.64435 D23 -0.32707 0.00010 0.00788 0.00061 0.00850 -0.31856 D24 -2.91996 -0.00005 -0.00370 -0.00040 -0.00410 -2.92407 D25 -0.00005 0.00000 0.00019 -0.00004 0.00016 0.00010 D26 2.09394 -0.00002 -0.00023 0.00041 0.00016 2.09411 D27 -2.18069 -0.00001 0.00136 -0.00006 0.00129 -2.17939 D28 2.18059 0.00001 -0.00098 -0.00002 -0.00099 2.17960 D29 -2.00860 -0.00001 -0.00141 0.00043 -0.00098 -2.00958 D30 -0.00004 0.00000 0.00018 -0.00004 0.00015 0.00011 D31 -2.09406 0.00002 0.00063 -0.00047 0.00017 -2.09389 D32 -0.00006 0.00000 0.00020 -0.00003 0.00017 0.00011 D33 2.00849 0.00001 0.00179 -0.00049 0.00130 2.00979 D34 -1.85126 0.00003 0.00498 0.00055 0.00554 -1.84572 D35 0.00003 0.00000 -0.00010 0.00001 -0.00008 -0.00005 D36 1.81110 -0.00012 -0.00568 -0.00058 -0.00627 1.80483 D37 1.11545 0.00001 0.00449 0.00089 0.00538 1.12083 D38 -1.64257 0.00000 -0.00181 -0.00006 -0.00187 -1.64444 D39 -0.60528 0.00007 0.01009 0.00131 0.01140 -0.59388 D40 2.91989 0.00005 0.00378 0.00037 0.00415 2.92404 D41 3.08500 -0.00008 -0.00151 0.00032 -0.00121 3.08379 D42 0.32698 -0.00010 -0.00782 -0.00063 -0.00846 0.31852 D43 0.00003 0.00000 -0.00010 0.00001 -0.00008 -0.00005 D44 1.85130 -0.00003 -0.00518 -0.00053 -0.00572 1.84559 D45 -1.81104 0.00012 0.00547 0.00060 0.00608 -1.80496 D46 -1.11546 -0.00002 -0.00469 -0.00091 -0.00560 -1.12107 D47 0.60539 -0.00006 -0.01006 -0.00121 -0.01127 0.59411 D48 -3.08511 0.00008 0.00131 -0.00039 0.00093 -3.08418 D49 1.64256 0.00000 0.00160 0.00004 0.00164 1.64420 D50 -2.91978 -0.00005 -0.00377 -0.00025 -0.00403 -2.92380 D51 -0.32708 0.00010 0.00760 0.00056 0.00817 -0.31891 D52 0.00001 0.00000 -0.00007 0.00001 -0.00006 -0.00005 D53 -1.85141 0.00003 0.00483 0.00041 0.00524 -1.84617 D54 1.81115 -0.00012 -0.00564 -0.00054 -0.00618 1.80497 D55 -0.00001 0.00000 0.00014 -0.00002 0.00011 0.00010 D56 -0.00006 0.00000 0.00020 -0.00003 0.00017 0.00011 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.009815 0.001800 NO RMS Displacement 0.001954 0.001200 NO Predicted change in Energy=-4.286503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102583 1.220639 -0.176799 2 6 0 1.428188 0.000636 0.412251 3 6 0 1.104105 -1.219614 -0.176870 4 6 0 -1.102940 -1.220655 -0.176679 5 6 0 -1.428082 -0.000648 0.412371 6 6 0 -1.103630 1.219603 -0.176792 7 1 0 1.327522 2.147581 0.344434 8 1 0 1.613671 0.000710 1.487507 9 1 0 -1.613457 -0.000670 1.487648 10 1 0 -1.114167 1.299228 -1.260680 11 1 0 -1.329386 2.146389 0.344360 12 1 0 1.113010 1.300386 -1.260677 13 1 0 1.329880 -2.146385 0.344299 14 1 0 1.114293 -1.299255 -1.260757 15 1 0 -1.113174 -1.300427 -1.260553 16 1 0 -1.327791 -2.147575 0.344623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440253 1.393235 0.000000 4 C 3.290022 2.871411 2.207046 0.000000 5 C 2.871050 2.856270 2.871420 1.393238 0.000000 6 C 2.206213 2.871054 3.289965 2.440257 1.393339 7 H 1.086970 2.150373 3.414626 4.186134 3.494690 8 H 2.125877 1.091137 2.125794 3.411923 3.226171 9 H 3.411576 3.226157 3.411977 2.125788 1.091139 10 H 2.468796 3.308868 3.527030 2.743172 2.141803 11 H 2.653883 3.494722 4.186112 3.414637 2.150381 12 H 1.086858 2.141816 2.743195 3.527200 3.308917 13 H 3.414683 2.150345 1.086967 2.654620 3.495021 14 H 2.743167 2.141776 1.086857 2.469317 3.308989 15 H 3.527021 3.309012 2.469256 1.086854 2.141791 16 H 4.186104 3.494970 2.654654 1.086966 2.150336 6 7 8 9 10 6 C 0.000000 7 H 2.653925 0.000000 8 H 3.411644 2.448991 0.000000 9 H 2.125877 3.817234 3.227128 0.000000 10 H 1.086860 3.042686 4.084089 3.080963 0.000000 11 H 1.086968 2.656908 3.817369 2.449013 1.827609 12 H 2.468770 1.827604 3.080964 4.084075 2.227178 13 H 4.186093 4.293967 2.448975 3.817666 4.519024 14 H 3.526869 3.808252 3.080949 4.084198 3.423178 15 H 2.743206 4.519042 4.084174 3.080952 2.599656 16 H 3.414676 5.049659 3.817527 2.448942 3.808292 11 12 13 14 15 11 H 0.000000 12 H 3.042559 0.000000 13 H 5.049713 3.808309 0.000000 14 H 4.518897 2.599642 1.827652 0.000000 15 H 3.808285 3.423467 3.042977 2.227467 0.000000 16 H 4.293965 4.519175 2.657672 3.043135 1.827652 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 -1.103169 1.220080 0.177127 2 6 0 -1.428151 -0.000089 -0.411923 3 6 0 -1.103443 -1.220173 0.177198 4 6 0 1.103603 -1.220085 0.177007 5 6 0 1.428120 0.000088 -0.412043 6 6 0 1.103044 1.220172 0.177120 7 1 0 -1.328582 2.146907 -0.344106 8 1 0 -1.613633 -0.000110 -1.487179 9 1 0 1.613495 0.000161 -1.487320 10 1 0 1.113540 1.299804 1.261008 11 1 0 1.328326 2.147074 -0.344032 12 1 0 -1.113637 1.299822 1.261006 13 1 0 -1.328744 -2.147059 -0.343971 14 1 0 -1.113590 -1.299819 1.261085 15 1 0 1.113877 -1.299852 1.260881 16 1 0 1.328928 -2.146890 -0.344294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420700 3.5674526 2.2806323 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1484019997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\boat_DFT_6-31_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000033 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078651 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 -0.000007552 -0.000032593 0.000014541 2 6 0.000019084 -0.000030336 -0.000021657 3 6 0.000085999 0.000062644 0.000027341 4 6 -0.000084101 0.000064785 0.000026194 5 6 -0.000018092 -0.000033055 -0.000018583 6 6 0.000008853 -0.000032305 0.000013071 7 1 -0.000032062 0.000022736 -0.000013263 8 1 -0.000002017 0.000000101 -0.000008923 9 1 0.000001104 0.000001007 -0.000010289 10 1 0.000028076 0.000009269 0.000007426 11 1 0.000030846 0.000023010 -0.000012710 12 1 -0.000028220 0.000008007 0.000006599 13 1 -0.000036204 -0.000022624 -0.000011841 14 1 -0.000046443 -0.000008841 0.000007844 15 1 0.000044240 -0.000008202 0.000006624 16 1 0.000036487 -0.000023604 -0.000012375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085999 RMS 0.000030250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037826 RMS 0.000012307 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.03D-05 DEPred=-4.29D-06 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 8.4853D-01 1.4437D-01 Trust test= 2.41D+00 RLast= 4.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00612 0.00735 0.01264 0.02362 0.02443 Eigenvalues --- 0.03296 0.03573 0.03598 0.03927 0.04482 Eigenvalues --- 0.04492 0.04813 0.05513 0.06162 0.06425 Eigenvalues --- 0.06934 0.07005 0.07762 0.07770 0.07961 Eigenvalues --- 0.08647 0.08701 0.08960 0.11261 0.14735 Eigenvalues --- 0.15214 0.15297 0.19507 0.33393 0.33724 Eigenvalues --- 0.36436 0.36504 0.36667 0.36697 0.36737 Eigenvalues --- 0.36737 0.36737 0.36990 0.40367 0.46159 Eigenvalues --- 0.47869 0.51225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.07057316D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10588 -0.22947 0.03706 0.14368 -0.05715 Iteration 1 RMS(Cart)= 0.00025911 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00000 0.00002 -0.00003 -0.00001 2.63303 R2 4.16914 -0.00002 0.00007 -0.00031 -0.00024 4.16890 R3 2.05408 0.00001 -0.00002 0.00002 0.00000 2.05408 R4 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R5 2.63283 -0.00004 0.00001 -0.00011 -0.00010 2.63274 R6 2.06195 -0.00001 0.00002 -0.00005 -0.00003 2.06192 R7 4.17071 0.00002 0.00014 0.00036 0.00050 4.17122 R8 2.05407 0.00001 -0.00002 0.00002 0.00000 2.05407 R9 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R10 2.63284 -0.00004 0.00001 -0.00011 -0.00010 2.63274 R11 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05382 R12 2.05407 0.00001 -0.00002 0.00002 0.00000 2.05407 R13 2.63303 0.00000 0.00002 -0.00003 0.00000 2.63303 R14 2.06195 -0.00001 0.00002 -0.00006 -0.00004 2.06192 R15 2.05387 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R16 2.05407 0.00001 -0.00002 0.00003 0.00000 2.05408 R17 4.20876 -0.00003 -0.00042 -0.00059 -0.00101 4.20775 R18 4.20930 -0.00002 -0.00039 -0.00038 -0.00077 4.20853 A1 1.80624 0.00001 0.00006 0.00010 0.00015 1.80639 A2 2.08932 0.00002 0.00015 0.00016 0.00031 2.08964 A3 2.07557 0.00000 0.00004 -0.00001 0.00003 2.07559 A4 1.77965 -0.00002 -0.00060 -0.00001 -0.00060 1.77905 A5 1.58043 0.00000 -0.00012 -0.00007 -0.00019 1.58024 A6 1.99726 -0.00001 0.00014 -0.00018 -0.00004 1.99723 A7 2.13384 -0.00002 -0.00013 0.00001 -0.00012 2.13371 A8 2.04460 0.00001 0.00006 -0.00002 0.00004 2.04464 A9 2.04462 0.00001 0.00006 -0.00002 0.00004 2.04466 A10 1.80595 0.00001 0.00004 -0.00003 0.00002 1.80596 A11 2.08944 0.00002 0.00015 0.00020 0.00036 2.08980 A12 2.07566 0.00000 0.00005 0.00004 0.00009 2.07574 A13 1.77958 -0.00002 -0.00059 -0.00001 -0.00060 1.77898 A14 1.58022 -0.00001 -0.00013 -0.00019 -0.00032 1.57990 A15 1.99735 -0.00001 0.00014 -0.00014 0.00000 1.99735 A16 1.80595 0.00001 0.00005 -0.00003 0.00002 1.80597 A17 1.58016 -0.00001 -0.00013 -0.00017 -0.00030 1.57986 A18 1.77962 -0.00002 -0.00059 -0.00001 -0.00060 1.77901 A19 2.07568 0.00000 0.00005 0.00003 0.00008 2.07576 A20 2.08942 0.00002 0.00015 0.00021 0.00036 2.08978 A21 1.99735 -0.00001 0.00014 -0.00015 -0.00001 1.99735 A22 2.13384 -0.00002 -0.00013 0.00000 -0.00013 2.13372 A23 2.04460 0.00001 0.00005 -0.00001 0.00005 2.04465 A24 2.04460 0.00001 0.00006 -0.00002 0.00004 2.04464 A25 1.80624 0.00001 0.00006 0.00009 0.00015 1.80639 A26 1.58045 0.00000 -0.00012 -0.00007 -0.00019 1.58027 A27 1.77961 -0.00002 -0.00059 0.00000 -0.00059 1.77902 A28 2.07555 0.00000 0.00004 -0.00001 0.00004 2.07558 A29 2.08934 0.00002 0.00015 0.00016 0.00031 2.08965 A30 1.99727 -0.00001 0.00014 -0.00018 -0.00004 1.99723 A31 1.56114 0.00000 0.00012 0.00007 0.00019 1.56133 A32 1.56116 0.00000 0.00012 0.00007 0.00019 1.56135 A33 1.56137 0.00001 0.00013 0.00019 0.00032 1.56169 A34 1.56143 0.00001 0.00013 0.00017 0.00030 1.56174 D1 1.12099 0.00000 -0.00002 -0.00004 -0.00006 1.12092 D2 -1.64431 0.00000 -0.00001 0.00006 0.00005 -1.64425 D3 3.08415 -0.00001 -0.00065 0.00010 -0.00056 3.08359 D4 0.31886 -0.00001 -0.00064 0.00020 -0.00044 0.31842 D5 -0.59417 -0.00001 0.00007 -0.00001 0.00006 -0.59411 D6 2.92372 0.00000 0.00008 0.00009 0.00018 2.92390 D7 0.00009 0.00000 -0.00001 -0.00002 -0.00002 0.00007 D8 -2.09390 0.00000 -0.00003 0.00000 -0.00003 -2.09393 D9 2.17962 0.00001 -0.00007 0.00020 0.00013 2.17975 D10 -2.17944 -0.00001 0.00006 -0.00023 -0.00017 -2.17961 D11 2.00976 -0.00001 0.00004 -0.00022 -0.00018 2.00958 D12 0.00009 0.00000 -0.00001 -0.00002 -0.00002 0.00007 D13 2.09409 0.00000 0.00001 -0.00003 -0.00002 2.09407 D14 0.00010 0.00000 -0.00001 -0.00002 -0.00003 0.00007 D15 -2.00956 0.00001 -0.00005 0.00018 0.00013 -2.00944 D16 1.84606 0.00001 0.00001 0.00008 0.00009 1.84614 D17 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00004 D18 -1.80511 0.00002 0.00070 0.00007 0.00077 -1.80433 D19 -1.12094 0.00001 0.00003 0.00012 0.00016 -1.12078 D20 -3.08385 0.00002 0.00067 0.00005 0.00071 -3.08314 D21 0.59383 0.00000 -0.00008 -0.00010 -0.00018 0.59365 D22 1.64435 0.00000 0.00002 0.00002 0.00004 1.64439 D23 -0.31856 0.00001 0.00065 -0.00006 0.00060 -0.31797 D24 -2.92407 -0.00001 -0.00009 -0.00021 -0.00030 -2.92437 D25 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00008 D26 2.09411 0.00000 0.00002 -0.00005 -0.00003 2.09408 D27 -2.17939 -0.00001 0.00007 -0.00024 -0.00017 -2.17957 D28 2.17960 0.00001 -0.00007 0.00019 0.00011 2.17972 D29 -2.00958 0.00001 -0.00005 0.00016 0.00011 -2.00946 D30 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00007 D31 -2.09389 0.00000 -0.00002 -0.00001 -0.00003 -2.09392 D32 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D33 2.00979 -0.00001 0.00005 -0.00022 -0.00017 2.00962 D34 -1.84572 0.00000 0.00002 0.00015 0.00017 -1.84555 D35 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D36 1.80483 -0.00003 -0.00070 -0.00010 -0.00079 1.80404 D37 1.12083 -0.00001 -0.00004 -0.00009 -0.00013 1.12070 D38 -1.64444 0.00000 0.00000 -0.00002 -0.00002 -1.64445 D39 -0.59388 0.00000 0.00007 0.00012 0.00019 -0.59368 D40 2.92404 0.00001 0.00011 0.00020 0.00031 2.92435 D41 3.08379 -0.00002 -0.00067 -0.00002 -0.00069 3.08310 D42 0.31852 -0.00001 -0.00063 0.00005 -0.00058 0.31794 D43 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D44 1.84559 0.00000 -0.00001 -0.00011 -0.00013 1.84546 D45 -1.80496 0.00003 0.00070 0.00013 0.00082 -1.80413 D46 -1.12107 0.00000 0.00004 0.00005 0.00009 -1.12098 D47 0.59411 0.00001 -0.00005 0.00002 -0.00003 0.59408 D48 -3.08418 0.00001 0.00066 -0.00010 0.00056 -3.08362 D49 1.64420 0.00000 0.00000 -0.00002 -0.00002 1.64418 D50 -2.92380 0.00000 -0.00009 -0.00005 -0.00014 -2.92395 D51 -0.31891 0.00001 0.00062 -0.00017 0.00045 -0.31846 D52 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00004 D53 -1.84617 -0.00001 0.00000 -0.00006 -0.00006 -1.84623 D54 1.80497 -0.00002 -0.00069 -0.00004 -0.00073 1.80424 D55 0.00010 0.00000 -0.00001 -0.00002 -0.00003 0.00007 D56 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.247903D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2272 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2275 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4899 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7094 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9211 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9665 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5519 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4347 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2598 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1469 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.148 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4731 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7161 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9265 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9622 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.54 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4398 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4734 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5365 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9645 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9278 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.715 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.44 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2602 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1471 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1469 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4898 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5534 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9639 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9201 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7105 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4353 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4466 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4482 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4599 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2278 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2118 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.7088 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2692 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0435 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5169 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0053 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9716 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8831 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8725 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1507 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0053 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9828 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0059 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1394 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7713 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) -0.0029 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.4251 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.2249 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6918 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0241 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2145 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2524 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5366 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.006 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9836 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8701 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8822 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1402 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.006 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9712 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0064 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1527 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7519 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) -0.0031 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.4094 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2188 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2193 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0266 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5353 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6882 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2501 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) -0.0031 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7442 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.4165 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.2324 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0402 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.7105 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2058 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5216 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2724 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) -0.0029 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7776 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.4171 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0059 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102583 1.220639 -0.176799 2 6 0 1.428188 0.000636 0.412251 3 6 0 1.104105 -1.219614 -0.176870 4 6 0 -1.102940 -1.220655 -0.176679 5 6 0 -1.428082 -0.000648 0.412371 6 6 0 -1.103630 1.219603 -0.176792 7 1 0 1.327522 2.147581 0.344434 8 1 0 1.613671 0.000710 1.487507 9 1 0 -1.613457 -0.000670 1.487648 10 1 0 -1.114167 1.299228 -1.260680 11 1 0 -1.329386 2.146389 0.344360 12 1 0 1.113010 1.300386 -1.260677 13 1 0 1.329880 -2.146385 0.344299 14 1 0 1.114293 -1.299255 -1.260757 15 1 0 -1.113174 -1.300427 -1.260553 16 1 0 -1.327791 -2.147575 0.344623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440253 1.393235 0.000000 4 C 3.290022 2.871411 2.207046 0.000000 5 C 2.871050 2.856270 2.871420 1.393238 0.000000 6 C 2.206213 2.871054 3.289965 2.440257 1.393339 7 H 1.086970 2.150373 3.414626 4.186134 3.494690 8 H 2.125877 1.091137 2.125794 3.411923 3.226171 9 H 3.411576 3.226157 3.411977 2.125788 1.091139 10 H 2.468796 3.308868 3.527030 2.743172 2.141803 11 H 2.653883 3.494722 4.186112 3.414637 2.150381 12 H 1.086858 2.141816 2.743195 3.527200 3.308917 13 H 3.414683 2.150345 1.086967 2.654620 3.495021 14 H 2.743167 2.141776 1.086857 2.469317 3.308989 15 H 3.527021 3.309012 2.469256 1.086854 2.141791 16 H 4.186104 3.494970 2.654654 1.086966 2.150336 6 7 8 9 10 6 C 0.000000 7 H 2.653925 0.000000 8 H 3.411644 2.448991 0.000000 9 H 2.125877 3.817234 3.227128 0.000000 10 H 1.086860 3.042686 4.084089 3.080963 0.000000 11 H 1.086968 2.656908 3.817369 2.449013 1.827609 12 H 2.468770 1.827604 3.080964 4.084075 2.227178 13 H 4.186093 4.293967 2.448975 3.817666 4.519024 14 H 3.526869 3.808252 3.080949 4.084198 3.423178 15 H 2.743206 4.519042 4.084174 3.080952 2.599656 16 H 3.414676 5.049659 3.817527 2.448942 3.808292 11 12 13 14 15 11 H 0.000000 12 H 3.042559 0.000000 13 H 5.049713 3.808309 0.000000 14 H 4.518897 2.599642 1.827652 0.000000 15 H 3.808285 3.423467 3.042977 2.227467 0.000000 16 H 4.293965 4.519175 2.657672 3.043135 1.827652 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 -1.103169 1.220080 0.177127 2 6 0 -1.428151 -0.000089 -0.411923 3 6 0 -1.103443 -1.220173 0.177198 4 6 0 1.103603 -1.220085 0.177007 5 6 0 1.428120 0.000088 -0.412043 6 6 0 1.103044 1.220172 0.177120 7 1 0 -1.328582 2.146907 -0.344106 8 1 0 -1.613633 -0.000110 -1.487179 9 1 0 1.613495 0.000161 -1.487320 10 1 0 1.113540 1.299804 1.261008 11 1 0 1.328326 2.147074 -0.344032 12 1 0 -1.113637 1.299822 1.261006 13 1 0 -1.328744 -2.147059 -0.343971 14 1 0 -1.113590 -1.299819 1.261085 15 1 0 1.113877 -1.299852 1.260881 16 1 0 1.328928 -2.146890 -0.344294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420700 3.5674526 2.2806323 ********************************************************************** 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 -- -10.18444 -10.18444 -10.18442 -10.18441 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75756 -0.68436 -0.63888 Alpha occ. eigenvalues -- -0.56257 -0.52546 -0.47614 -0.44913 -0.43515 Alpha occ. eigenvalues -- -0.39884 -0.37904 -0.36753 -0.35433 -0.34041 Alpha occ. eigenvalues -- -0.33399 -0.22868 -0.21273 Alpha virt. eigenvalues -- 0.00173 0.00842 0.09664 0.11579 0.12934 Alpha virt. eigenvalues -- 0.13491 0.14036 0.17732 0.18737 0.19099 Alpha virt. eigenvalues -- 0.19576 0.23223 0.23465 0.26871 0.32840 Alpha virt. eigenvalues -- 0.36263 0.40846 0.48511 0.49958 0.54634 Alpha virt. eigenvalues -- 0.55122 0.55852 0.58261 0.60939 0.62017 Alpha virt. eigenvalues -- 0.64525 0.64810 0.67155 0.70480 0.72800 Alpha virt. eigenvalues -- 0.78190 0.79581 0.83962 0.85401 0.87102 Alpha virt. eigenvalues -- 0.87691 0.88165 0.89969 0.91138 0.92630 Alpha virt. eigenvalues -- 0.94164 0.95465 0.98039 1.01368 1.09305 Alpha virt. eigenvalues -- 1.13657 1.21535 1.21899 1.27766 1.42524 Alpha virt. eigenvalues -- 1.53010 1.53098 1.53254 1.60746 1.64540 Alpha virt. eigenvalues -- 1.73601 1.78179 1.81256 1.86669 1.89373 Alpha virt. eigenvalues -- 1.96350 2.01952 2.05470 2.05798 2.06410 Alpha virt. eigenvalues -- 2.07099 2.13711 2.17975 2.25913 2.25975 Alpha virt. eigenvalues -- 2.30138 2.31342 2.35472 2.50894 2.51902 Alpha virt. eigenvalues -- 2.56664 2.58132 2.76019 2.81137 2.85070 Alpha virt. eigenvalues -- 2.89304 4.11774 4.27096 4.29066 4.38725 Alpha virt. eigenvalues -- 4.42736 4.53580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092659 0.566408 -0.042815 -0.021188 -0.023356 0.107839 2 C 0.566408 4.723989 0.566670 -0.023320 -0.041620 -0.023358 3 C -0.042815 0.566670 5.092570 0.107534 -0.023322 -0.021188 4 C -0.021188 -0.023320 0.107534 5.092574 0.566667 -0.042815 5 C -0.023356 -0.041620 -0.023322 0.566667 4.723988 0.566412 6 C 0.107839 -0.023358 -0.021188 -0.042815 0.566412 5.092650 7 H 0.364836 -0.025886 0.005212 0.000207 0.000373 -0.007201 8 H -0.054239 0.377118 -0.054230 0.000338 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054230 0.377117 -0.054239 10 H -0.013100 -0.001338 0.001183 -0.008943 -0.035407 0.370450 11 H -0.007203 0.000373 0.000207 0.005212 -0.025885 0.364836 12 H 0.370450 -0.035406 -0.008944 0.001182 -0.001337 -0.013100 13 H 0.005212 -0.025883 0.364838 -0.007171 0.000373 0.000207 14 H -0.008946 -0.035414 0.370456 -0.013069 -0.001339 0.001182 15 H 0.001181 -0.001339 -0.013069 0.370456 -0.035412 -0.008946 16 H 0.000207 0.000373 -0.007170 0.364838 -0.025884 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054239 0.000339 -0.013100 -0.007203 0.370450 2 C -0.025886 0.377118 -0.001130 -0.001338 0.000373 -0.035406 3 C 0.005212 -0.054230 0.000339 0.001183 0.000207 -0.008944 4 C 0.000207 0.000338 -0.054230 -0.008943 0.005212 0.001182 5 C 0.000373 -0.001130 0.377117 -0.035407 -0.025885 -0.001337 6 C -0.007201 0.000339 -0.054239 0.370450 0.364836 -0.013100 7 H 0.567532 -0.007034 0.000054 0.000861 -0.001472 -0.041516 8 H -0.007034 0.617634 -0.000314 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000314 0.617637 0.005750 -0.007034 -0.000051 10 H 0.000861 -0.000051 0.005750 0.575608 -0.041515 -0.003851 11 H -0.001472 0.000054 -0.007034 -0.041515 0.567529 0.000861 12 H -0.041516 0.005750 -0.000051 -0.003851 0.000861 0.575605 13 H -0.000209 -0.007037 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005007 15 H -0.000008 -0.000051 0.005751 0.005007 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007037 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005212 -0.008946 0.001181 0.000207 2 C -0.025883 -0.035414 -0.001339 0.000373 3 C 0.364838 0.370456 -0.013069 -0.007170 4 C -0.007171 -0.013069 0.370456 0.364838 5 C 0.000373 -0.001339 -0.035412 -0.025884 6 C 0.000207 0.001182 -0.008946 0.005212 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007037 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007037 10 H -0.000008 -0.000173 0.005007 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005007 -0.000173 -0.000008 13 H 0.567520 -0.041526 0.000858 -0.001468 14 H -0.041526 0.575605 -0.003841 0.000858 15 H 0.000858 -0.003841 0.575601 -0.041526 16 H -0.001468 0.000858 -0.041526 0.567521 Mulliken charges: 1 1 C -0.338285 2 C -0.020235 3 C -0.338271 4 C -0.338273 5 C -0.020236 6 C -0.338280 7 H 0.144304 8 H 0.117047 9 H 0.117046 10 H 0.145581 11 H 0.144307 12 H 0.145584 13 H 0.144294 14 H 0.145561 15 H 0.145564 16 H 0.144292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048397 2 C 0.096812 3 C -0.048417 4 C -0.048416 5 C 0.096810 6 C -0.048392 Electronic spatial extent (au): = 605.4988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4841 YY= -35.5719 ZZ= -35.6099 XY= -0.0003 XZ= 0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5955 YY= 2.3167 ZZ= 2.2787 XY= -0.0003 XZ= 0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0012 ZZZ= 1.2126 XYY= -0.0001 XXY= 0.0008 XXZ= -2.5154 XZZ= 0.0002 YZZ= -0.0001 YYZ= -1.5492 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0833 YYYY= -319.1168 ZZZZ= -94.8535 XXXY= -0.0023 XXXZ= 0.0089 YYYX= 0.0001 YYYZ= -0.0012 ZZZX= 0.0064 ZZZY= -0.0014 XXYY= -119.4495 XXZZ= -79.0113 YYZZ= -70.2712 XXYZ= 0.0003 YYXZ= 0.0021 ZZXY= -0.0006 N-N= 2.251484019997D+02 E-N=-9.924442588268D+02 KE= 2.321691433269D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C6H10|JO1213|08-De c-2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,1.1025828019,1.2206388343,-0.17679 91287|C,1.4281884931,0.0006364483,0.4122509269|C,1.1041051736,-1.21961 36228,-0.1768700496|C,-1.1029404389,-1.2206545397,-0.1766787266|C,-1.4 280815763,-0.0006483043,0.4123711146|C,-1.103629557,1.2196025837,-0.17 67923047|H,1.3275217157,2.1475811396,0.3444337664|H,1.6136706507,0.000 7095488,1.4875074441|H,-1.6134572444,-0.0006699556,1.4876481403|H,-1.1 141668714,1.2992284475,-1.2606800405|H,-1.3293860007,2.1463891963,0.34 43603213|H,1.1130104771,1.3003863809,-1.2606774599|H,1.3298799867,-2.1 463849732,0.3442990643|H,1.1142928612,-1.2992549289,-1.2607573116|H,-1 .113174029,-1.3004269446,-1.2605532899|H,-1.3277914423,-2.1475753103,0 .3446225336||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430787|RMSD=2 .175e-009|RMSF=3.025e-005|Dipole=0.0000118,0.000146,-0.0240597|Quadrup ole=-3.4166245,1.72244,1.6941845,-0.0023948,0.0002116,0.0001908|PG=C01 [X(C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:50:19 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\boat_DFT_6-31_d.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1025828019,1.2206388343,-0.1767991287 C,0,1.4281884931,0.0006364483,0.4122509269 C,0,1.1041051736,-1.2196136228,-0.1768700496 C,0,-1.1029404389,-1.2206545397,-0.1766787266 C,0,-1.4280815763,-0.0006483043,0.4123711146 C,0,-1.103629557,1.2196025837,-0.1767923047 H,0,1.3275217157,2.1475811396,0.3444337664 H,0,1.6136706507,0.0007095488,1.4875074441 H,0,-1.6134572444,-0.0006699556,1.4876481403 H,0,-1.1141668714,1.2992284475,-1.2606800405 H,0,-1.3293860007,2.1463891963,0.3443603213 H,0,1.1130104771,1.3003863809,-1.2606774599 H,0,1.3298799867,-2.1463849732,0.3442990643 H,0,1.1142928612,-1.2992549289,-1.2607573116 H,0,-1.113174029,-1.3004269446,-1.2605532899 H,0,-1.3277914423,-2.1475753103,0.3446225336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.207 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2272 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2275 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4899 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7094 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9211 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9665 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5519 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4347 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2598 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1469 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.148 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4731 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7161 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9265 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9622 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.54 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4398 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4734 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5365 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9645 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9278 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.715 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.44 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2602 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1471 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1469 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4898 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5534 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9639 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9201 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7105 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4353 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4466 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4482 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4599 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4635 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2278 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2118 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.7088 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2692 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0435 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5169 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0053 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9716 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8831 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8725 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1507 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0053 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9828 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0059 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1394 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7713 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) -0.0029 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.4251 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.2249 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6918 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0241 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2145 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2524 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5366 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.006 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9836 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8701 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8822 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1402 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.006 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9712 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0064 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1527 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7519 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) -0.0031 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.4094 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.2188 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2193 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0266 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5353 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6882 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2501 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) -0.0031 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7442 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.4165 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.2324 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0402 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.7105 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2058 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5216 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2724 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) -0.0029 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7776 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.4171 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0059 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0064 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102583 1.220639 -0.176799 2 6 0 1.428188 0.000636 0.412251 3 6 0 1.104105 -1.219614 -0.176870 4 6 0 -1.102940 -1.220655 -0.176679 5 6 0 -1.428082 -0.000648 0.412371 6 6 0 -1.103630 1.219603 -0.176792 7 1 0 1.327522 2.147581 0.344434 8 1 0 1.613671 0.000710 1.487507 9 1 0 -1.613457 -0.000670 1.487648 10 1 0 -1.114167 1.299228 -1.260680 11 1 0 -1.329386 2.146389 0.344360 12 1 0 1.113010 1.300386 -1.260677 13 1 0 1.329880 -2.146385 0.344299 14 1 0 1.114293 -1.299255 -1.260757 15 1 0 -1.113174 -1.300427 -1.260553 16 1 0 -1.327791 -2.147575 0.344623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440253 1.393235 0.000000 4 C 3.290022 2.871411 2.207046 0.000000 5 C 2.871050 2.856270 2.871420 1.393238 0.000000 6 C 2.206213 2.871054 3.289965 2.440257 1.393339 7 H 1.086970 2.150373 3.414626 4.186134 3.494690 8 H 2.125877 1.091137 2.125794 3.411923 3.226171 9 H 3.411576 3.226157 3.411977 2.125788 1.091139 10 H 2.468796 3.308868 3.527030 2.743172 2.141803 11 H 2.653883 3.494722 4.186112 3.414637 2.150381 12 H 1.086858 2.141816 2.743195 3.527200 3.308917 13 H 3.414683 2.150345 1.086967 2.654620 3.495021 14 H 2.743167 2.141776 1.086857 2.469317 3.308989 15 H 3.527021 3.309012 2.469256 1.086854 2.141791 16 H 4.186104 3.494970 2.654654 1.086966 2.150336 6 7 8 9 10 6 C 0.000000 7 H 2.653925 0.000000 8 H 3.411644 2.448991 0.000000 9 H 2.125877 3.817234 3.227128 0.000000 10 H 1.086860 3.042686 4.084089 3.080963 0.000000 11 H 1.086968 2.656908 3.817369 2.449013 1.827609 12 H 2.468770 1.827604 3.080964 4.084075 2.227178 13 H 4.186093 4.293967 2.448975 3.817666 4.519024 14 H 3.526869 3.808252 3.080949 4.084198 3.423178 15 H 2.743206 4.519042 4.084174 3.080952 2.599656 16 H 3.414676 5.049659 3.817527 2.448942 3.808292 11 12 13 14 15 11 H 0.000000 12 H 3.042559 0.000000 13 H 5.049713 3.808309 0.000000 14 H 4.518897 2.599642 1.827652 0.000000 15 H 3.808285 3.423467 3.042977 2.227467 0.000000 16 H 4.293965 4.519175 2.657672 3.043135 1.827652 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 -1.103169 1.220080 0.177127 2 6 0 -1.428151 -0.000089 -0.411923 3 6 0 -1.103443 -1.220173 0.177198 4 6 0 1.103603 -1.220085 0.177007 5 6 0 1.428120 0.000088 -0.412043 6 6 0 1.103044 1.220172 0.177120 7 1 0 -1.328582 2.146907 -0.344106 8 1 0 -1.613633 -0.000110 -1.487179 9 1 0 1.613495 0.000161 -1.487320 10 1 0 1.113540 1.299804 1.261008 11 1 0 1.328326 2.147074 -0.344032 12 1 0 -1.113637 1.299822 1.261006 13 1 0 -1.328744 -2.147059 -0.343971 14 1 0 -1.113590 -1.299819 1.261085 15 1 0 1.113877 -1.299852 1.260881 16 1 0 1.328928 -2.146890 -0.344294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420700 3.5674526 2.2806323 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1484019997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\boat_DFT_6-31_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078651 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.96D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18444 -10.18444 -10.18442 -10.18441 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75756 -0.68436 -0.63888 Alpha occ. eigenvalues -- -0.56257 -0.52546 -0.47614 -0.44913 -0.43515 Alpha occ. eigenvalues -- -0.39884 -0.37904 -0.36753 -0.35433 -0.34041 Alpha occ. eigenvalues -- -0.33399 -0.22868 -0.21273 Alpha virt. eigenvalues -- 0.00173 0.00842 0.09664 0.11579 0.12934 Alpha virt. eigenvalues -- 0.13491 0.14036 0.17732 0.18737 0.19099 Alpha virt. eigenvalues -- 0.19576 0.23223 0.23465 0.26871 0.32840 Alpha virt. eigenvalues -- 0.36263 0.40846 0.48511 0.49958 0.54634 Alpha virt. eigenvalues -- 0.55122 0.55852 0.58261 0.60939 0.62017 Alpha virt. eigenvalues -- 0.64525 0.64810 0.67155 0.70480 0.72800 Alpha virt. eigenvalues -- 0.78190 0.79581 0.83962 0.85401 0.87102 Alpha virt. eigenvalues -- 0.87691 0.88165 0.89969 0.91138 0.92630 Alpha virt. eigenvalues -- 0.94164 0.95465 0.98039 1.01368 1.09305 Alpha virt. eigenvalues -- 1.13657 1.21535 1.21899 1.27766 1.42524 Alpha virt. eigenvalues -- 1.53010 1.53098 1.53254 1.60746 1.64540 Alpha virt. eigenvalues -- 1.73601 1.78179 1.81256 1.86669 1.89373 Alpha virt. eigenvalues -- 1.96350 2.01952 2.05470 2.05798 2.06410 Alpha virt. eigenvalues -- 2.07099 2.13711 2.17975 2.25913 2.25975 Alpha virt. eigenvalues -- 2.30138 2.31342 2.35472 2.50894 2.51902 Alpha virt. eigenvalues -- 2.56664 2.58132 2.76019 2.81137 2.85070 Alpha virt. eigenvalues -- 2.89304 4.11774 4.27096 4.29066 4.38725 Alpha virt. eigenvalues -- 4.42736 4.53580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092659 0.566408 -0.042815 -0.021188 -0.023356 0.107839 2 C 0.566408 4.723989 0.566670 -0.023320 -0.041620 -0.023358 3 C -0.042815 0.566670 5.092571 0.107534 -0.023322 -0.021188 4 C -0.021188 -0.023320 0.107534 5.092574 0.566667 -0.042815 5 C -0.023356 -0.041620 -0.023322 0.566667 4.723988 0.566412 6 C 0.107839 -0.023358 -0.021188 -0.042815 0.566412 5.092650 7 H 0.364836 -0.025886 0.005212 0.000207 0.000373 -0.007201 8 H -0.054239 0.377118 -0.054230 0.000338 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054231 0.377117 -0.054239 10 H -0.013100 -0.001338 0.001183 -0.008943 -0.035407 0.370450 11 H -0.007203 0.000373 0.000207 0.005212 -0.025885 0.364836 12 H 0.370450 -0.035406 -0.008944 0.001182 -0.001337 -0.013100 13 H 0.005212 -0.025883 0.364838 -0.007171 0.000373 0.000207 14 H -0.008946 -0.035414 0.370456 -0.013069 -0.001339 0.001182 15 H 0.001181 -0.001339 -0.013069 0.370456 -0.035412 -0.008946 16 H 0.000207 0.000373 -0.007170 0.364838 -0.025884 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054239 0.000339 -0.013100 -0.007203 0.370450 2 C -0.025886 0.377118 -0.001130 -0.001338 0.000373 -0.035406 3 C 0.005212 -0.054230 0.000339 0.001183 0.000207 -0.008944 4 C 0.000207 0.000338 -0.054231 -0.008943 0.005212 0.001182 5 C 0.000373 -0.001130 0.377117 -0.035407 -0.025885 -0.001337 6 C -0.007201 0.000339 -0.054239 0.370450 0.364836 -0.013100 7 H 0.567532 -0.007034 0.000054 0.000861 -0.001472 -0.041516 8 H -0.007034 0.617634 -0.000314 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000314 0.617637 0.005750 -0.007034 -0.000051 10 H 0.000861 -0.000051 0.005750 0.575608 -0.041515 -0.003851 11 H -0.001472 0.000054 -0.007034 -0.041515 0.567529 0.000861 12 H -0.041516 0.005750 -0.000051 -0.003851 0.000861 0.575605 13 H -0.000209 -0.007037 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005007 15 H -0.000008 -0.000051 0.005751 0.005007 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007037 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005212 -0.008946 0.001181 0.000207 2 C -0.025883 -0.035414 -0.001339 0.000373 3 C 0.364838 0.370456 -0.013069 -0.007170 4 C -0.007171 -0.013069 0.370456 0.364838 5 C 0.000373 -0.001339 -0.035412 -0.025884 6 C 0.000207 0.001182 -0.008946 0.005212 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007037 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007037 10 H -0.000008 -0.000173 0.005007 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005007 -0.000173 -0.000008 13 H 0.567520 -0.041526 0.000858 -0.001468 14 H -0.041526 0.575605 -0.003841 0.000858 15 H 0.000858 -0.003841 0.575601 -0.041526 16 H -0.001468 0.000858 -0.041526 0.567521 Mulliken charges: 1 1 C -0.338285 2 C -0.020236 3 C -0.338271 4 C -0.338272 5 C -0.020236 6 C -0.338280 7 H 0.144304 8 H 0.117047 9 H 0.117046 10 H 0.145581 11 H 0.144307 12 H 0.145584 13 H 0.144294 14 H 0.145561 15 H 0.145564 16 H 0.144292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048397 2 C 0.096812 3 C -0.048417 4 C -0.048416 5 C 0.096810 6 C -0.048392 APT charges: 1 1 C 0.081600 2 C -0.122354 3 C 0.081479 4 C 0.081470 5 C -0.122356 6 C 0.081612 7 H -0.008600 8 H 0.004225 9 H 0.004224 10 H -0.013940 11 H -0.008594 12 H -0.013937 13 H -0.008519 14 H -0.013897 15 H -0.013892 16 H -0.008522 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059064 2 C -0.118129 3 C 0.059063 4 C 0.059056 5 C -0.118133 6 C 0.059078 Electronic spatial extent (au): = 605.4988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4841 YY= -35.5719 ZZ= -35.6099 XY= -0.0003 XZ= 0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5955 YY= 2.3167 ZZ= 2.2787 XY= -0.0003 XZ= 0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0012 ZZZ= 1.2126 XYY= -0.0001 XXY= 0.0008 XXZ= -2.5154 XZZ= 0.0002 YZZ= -0.0001 YYZ= -1.5492 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0833 YYYY= -319.1168 ZZZZ= -94.8535 XXXY= -0.0023 XXXZ= 0.0089 YYYX= 0.0001 YYYZ= -0.0012 ZZZX= 0.0064 ZZZY= -0.0014 XXYY= -119.4495 XXZZ= -79.0113 YYZZ= -70.2712 XXYZ= 0.0003 YYXZ= 0.0021 ZZXY= -0.0006 N-N= 2.251484019997D+02 E-N=-9.924442588715D+02 KE= 2.321691433533D+02 Exact polarizability: 72.791 -0.001 80.956 -0.001 -0.005 55.253 Approx polarizability: 124.862 -0.002 140.157 -0.002 -0.019 81.690 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 --- -532.2146 -10.9281 -0.0006 0.0002 0.0006 5.2620 Low frequencies --- 7.6894 134.1582 259.8458 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5955421 1.2092706 0.5227430 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 -- -532.2146 134.1581 259.8458 Red. masses -- 9.1928 2.2396 6.7934 Frc consts -- 1.5342 0.0237 0.2703 IR Inten -- 0.3279 0.0000 0.2920 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.02 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.02 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 338.9460 382.9049 400.6516 Red. masses -- 4.4923 2.0917 2.0868 Frc consts -- 0.3041 0.1807 0.1974 IR Inten -- 0.0001 5.5508 0.1589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.08 0.01 0.08 -0.04 -0.04 0.05 2 6 0.00 0.13 0.00 0.15 0.00 0.00 0.17 0.00 -0.11 3 6 0.21 0.16 -0.05 -0.08 -0.01 0.08 -0.04 0.04 0.05 4 6 0.21 -0.16 0.05 -0.08 0.01 -0.08 0.04 0.04 0.05 5 6 0.00 -0.13 0.00 0.15 0.00 0.00 -0.17 0.00 -0.11 6 6 -0.21 -0.16 -0.05 -0.08 -0.01 -0.08 0.04 -0.04 0.05 7 1 -0.24 0.15 0.04 -0.02 0.00 0.05 0.07 0.02 0.10 8 1 0.00 0.17 0.00 0.54 0.00 -0.06 0.52 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.06 -0.52 0.00 -0.17 10 1 -0.21 -0.16 -0.05 -0.26 0.01 -0.09 0.18 -0.16 0.06 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.05 -0.07 0.02 0.10 12 1 -0.21 0.16 0.05 -0.26 -0.01 0.09 -0.18 -0.16 0.06 13 1 0.24 0.15 -0.04 -0.02 0.00 0.05 0.07 -0.02 0.10 14 1 0.21 0.16 -0.05 -0.26 0.01 0.09 -0.18 0.16 0.06 15 1 0.21 -0.16 0.05 -0.26 -0.01 -0.09 0.18 0.16 0.06 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.05 -0.07 -0.02 0.10 7 8 9 A A A Frequencies -- 403.3594 436.4913 746.7593 Red. masses -- 1.7303 1.8294 1.4158 Frc consts -- 0.1659 0.2054 0.4652 IR Inten -- 2.7764 0.0480 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.04 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 -0.02 0.00 -0.12 0.10 0.00 0.09 0.13 0.00 0.00 3 6 0.01 0.09 0.04 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.01 -0.09 -0.04 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.02 0.00 0.12 -0.10 0.00 0.09 -0.13 0.00 0.00 6 6 0.01 0.09 -0.04 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 -0.02 0.04 0.28 0.01 -0.03 -0.26 -0.38 0.02 0.13 8 1 -0.06 0.00 -0.11 0.26 0.00 0.06 -0.23 0.00 0.06 9 1 -0.07 0.00 0.11 -0.26 0.00 0.06 0.23 0.00 0.06 10 1 0.06 0.37 -0.06 0.10 0.34 -0.04 -0.21 -0.08 -0.01 11 1 -0.02 -0.04 -0.28 -0.01 -0.03 -0.26 0.38 0.02 0.13 12 1 0.06 -0.37 0.06 -0.10 0.34 -0.04 0.21 -0.08 -0.01 13 1 -0.02 -0.04 0.28 0.01 0.03 -0.26 -0.38 -0.02 0.13 14 1 0.06 0.37 0.06 -0.10 -0.34 -0.04 0.21 0.08 -0.01 15 1 0.06 -0.37 -0.06 0.10 -0.34 -0.04 -0.21 0.08 -0.01 16 1 -0.02 0.04 -0.28 -0.01 0.03 -0.26 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 767.6868 783.6886 833.3874 Red. masses -- 1.4564 1.1047 1.0998 Frc consts -- 0.5057 0.3998 0.4500 IR Inten -- 39.9491 2.2547 22.8690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.30 -0.07 -0.20 -0.37 -0.06 0.01 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.28 0.19 0.03 0.32 0.06 0.02 11 1 -0.39 0.01 -0.06 -0.30 -0.07 -0.20 0.37 -0.06 0.01 12 1 0.14 -0.03 -0.02 -0.28 0.19 0.03 -0.32 0.06 0.02 13 1 -0.39 0.01 0.06 -0.30 -0.07 0.19 0.37 -0.06 -0.01 14 1 0.14 0.03 -0.02 0.28 0.18 -0.03 0.32 0.06 -0.02 15 1 0.14 -0.03 0.02 -0.28 0.18 -0.03 -0.32 0.06 -0.02 16 1 -0.39 -0.01 -0.06 0.30 -0.07 0.19 -0.37 -0.06 -0.01 13 14 15 A A A Frequencies -- 864.2135 961.6769 981.4668 Red. masses -- 1.1930 1.0614 1.2479 Frc consts -- 0.5250 0.5784 0.7082 IR Inten -- 0.0000 0.0000 2.4673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.03 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.03 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.03 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.21 -0.17 -0.16 0.35 0.01 -0.08 8 1 0.00 -0.12 0.00 0.00 0.22 0.00 -0.29 0.00 0.06 9 1 0.00 0.12 0.00 0.00 -0.22 0.00 0.29 0.00 0.06 10 1 0.29 0.16 0.05 0.22 -0.28 -0.01 -0.27 0.03 0.00 11 1 -0.30 -0.08 -0.17 -0.21 0.17 0.16 -0.35 0.01 -0.08 12 1 0.29 -0.16 -0.05 0.22 0.28 0.01 0.27 0.02 0.00 13 1 0.30 0.08 -0.17 0.21 -0.17 0.16 0.35 -0.01 -0.08 14 1 -0.29 -0.16 0.05 -0.22 0.28 -0.01 0.27 -0.03 0.00 15 1 -0.29 0.16 -0.05 -0.22 -0.28 0.01 -0.27 -0.03 0.00 16 1 0.30 -0.08 0.17 0.21 0.17 -0.16 -0.35 -0.01 -0.08 16 17 18 A A A Frequencies -- 991.0297 1013.1673 1020.8346 Red. masses -- 1.0818 1.3835 1.2406 Frc consts -- 0.6260 0.8368 0.7617 IR Inten -- 0.0891 0.2714 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.36 -0.15 -0.03 0.34 0.07 -0.03 8 1 0.00 0.28 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.28 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.24 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.36 0.15 0.03 0.34 -0.07 0.03 12 1 0.24 0.27 0.01 -0.24 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.32 0.06 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.32 -0.06 -0.03 19 20 21 A A A Frequencies -- 1037.4872 1039.8655 1079.8731 Red. masses -- 1.4049 1.4099 1.3616 Frc consts -- 0.8910 0.8982 0.9355 IR Inten -- 0.1361 42.6140 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.00 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.00 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.12 0.24 0.20 -0.13 0.18 0.20 -0.13 -0.17 -0.10 8 1 0.33 0.00 -0.07 0.44 0.00 -0.09 0.41 0.00 -0.03 9 1 -0.33 0.00 -0.07 0.44 0.00 0.09 -0.41 0.00 -0.03 10 1 -0.25 -0.08 0.00 0.20 0.07 0.01 -0.32 0.03 -0.03 11 1 -0.12 0.24 0.20 -0.13 -0.18 -0.20 0.13 -0.17 -0.10 12 1 0.25 -0.08 0.00 0.20 -0.07 -0.01 0.32 0.03 -0.03 13 1 0.12 -0.24 0.20 -0.13 -0.18 0.20 -0.13 0.17 -0.10 14 1 0.25 0.08 0.00 0.20 0.07 -0.01 0.32 -0.03 -0.03 15 1 -0.25 0.08 0.00 0.21 -0.07 0.01 -0.32 -0.03 -0.03 16 1 -0.12 -0.24 0.20 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1080.9501 1284.7785 1287.3262 Red. masses -- 1.3346 1.3794 2.1689 Frc consts -- 0.9188 1.3415 2.1177 IR Inten -- 7.0574 0.8914 0.2199 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.03 -0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 0.05 -0.43 -0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.05 0.05 0.43 0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 14 1 -0.36 0.09 0.02 0.18 -0.21 0.04 0.05 -0.43 0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.05 0.43 -0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 25 26 27 A A A Frequencies -- 1294.2475 1304.4209 1447.5615 Red. masses -- 2.0122 1.2588 1.3218 Frc consts -- 1.9859 1.2620 1.6318 IR Inten -- 0.5691 0.0000 4.0154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.03 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.03 0.05 -0.01 -0.01 0.03 7 1 0.09 0.05 0.02 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.05 0.02 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.02 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.42 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.42 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.02 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1459.3619 1543.1243 1556.9628 Red. masses -- 1.1886 1.3400 1.2929 Frc consts -- 1.4914 1.8800 1.8466 IR Inten -- 0.0000 0.3480 5.4602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.33 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.20 0.31 0.03 -0.16 -0.33 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.32 -0.06 13 1 0.03 -0.20 0.31 0.03 -0.15 0.33 0.02 -0.15 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.20 -0.31 0.03 0.16 -0.33 -0.02 -0.15 0.33 31 32 33 A A A Frequencies -- 1574.8034 1638.5400 3133.6188 Red. masses -- 1.8750 3.4681 1.0846 Frc consts -- 2.7398 5.4859 6.2748 IR Inten -- 0.2013 0.0000 8.7337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.68 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.02 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.02 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.02 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.02 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3136.9604 3147.4322 3151.5502 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2945 6.1764 6.2105 IR Inten -- 33.3359 0.0006 10.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.27 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.27 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.26 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.38 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.26 0.15 37 38 39 A A A Frequencies -- 3156.5544 3162.2905 3225.8583 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1947 6.2427 6.8458 IR Inten -- 31.4860 5.3256 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.34 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.32 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.34 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.32 13 1 0.07 0.28 0.17 0.07 0.28 0.17 0.07 0.32 0.18 14 1 0.00 0.02 -0.36 -0.01 0.02 -0.36 0.00 -0.02 0.30 15 1 0.00 0.02 -0.36 0.01 0.02 -0.36 0.00 0.02 -0.30 16 1 -0.07 0.28 0.17 -0.07 0.29 0.17 0.07 -0.32 -0.18 40 41 42 A A A Frequencies -- 3226.9955 3236.9429 3240.7432 Red. masses -- 1.1156 1.1149 1.1144 Frc consts -- 6.8449 6.8826 6.8954 IR Inten -- 1.1640 14.5806 48.3229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.32 0.18 0.07 -0.32 0.18 -0.07 0.30 -0.17 8 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.32 -0.18 -0.07 -0.32 0.18 0.07 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.08 0.34 0.19 -0.07 -0.31 -0.17 -0.07 -0.31 -0.17 14 1 0.00 -0.03 0.32 0.00 0.03 -0.33 0.00 0.03 -0.34 15 1 0.00 0.03 -0.32 0.00 0.03 -0.33 0.00 0.03 -0.34 16 1 0.08 -0.34 -0.19 0.07 -0.31 -0.17 0.07 -0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.28383 505.89074 791.33369 X 1.00000 -0.00002 0.00004 Y 0.00002 1.00000 -0.00001 Z -0.00004 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17121 0.10945 Rotational constants (GHZ): 4.44207 3.56745 2.28063 1 imaginary frequencies ignored. Zero-point vibrational energy 369457.8 (Joules/Mol) 88.30253 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.02 373.86 487.67 550.91 576.45 (Kelvin) 580.34 628.01 1074.42 1104.53 1127.55 1199.06 1243.41 1383.64 1412.11 1425.87 1457.72 1468.75 1492.71 1496.13 1553.69 1555.24 1848.51 1852.17 1862.13 1876.77 2082.72 2099.69 2220.21 2240.12 2265.79 2357.49 4508.57 4513.38 4528.45 4534.37 4541.57 4549.83 4641.28 4642.92 4657.23 4662.70 Zero-point correction= 0.140719 (Hartree/Particle) Thermal correction to Energy= 0.147063 Thermal correction to Enthalpy= 0.148007 Thermal correction to Gibbs Free Energy= 0.111295 Sum of electronic and zero-point Energies= -234.402360 Sum of electronic and thermal Energies= -234.396016 Sum of electronic and thermal Enthalpies= -234.395071 Sum of electronic and thermal Free Energies= -234.431783 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.283 24.532 77.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.506 18.571 11.548 Vibration 1 0.613 1.919 2.886 Vibration 2 0.668 1.746 1.663 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.028 Vibration 5 0.766 1.469 0.960 Vibration 6 0.769 1.463 0.950 Vibration 7 0.797 1.391 0.838 Q Log10(Q) Ln(Q) Total Bot 0.642343D-51 -51.192233 -117.874472 Total V=0 0.341895D+14 13.533893 31.162939 Vib (Bot) 0.152230D-63 -63.817499 -146.945223 Vib (Bot) 1 0.151798D+01 0.181267 0.417382 Vib (Bot) 2 0.747545D+00 -0.126362 -0.290960 Vib (Bot) 3 0.548195D+00 -0.261065 -0.601124 Vib (Bot) 4 0.471233D+00 -0.326764 -0.752402 Vib (Bot) 5 0.444654D+00 -0.351978 -0.810459 Vib (Bot) 6 0.440791D+00 -0.355768 -0.819185 Vib (Bot) 7 0.397151D+00 -0.401045 -0.923439 Vib (V=0) 0.810263D+01 0.908626 2.092189 Vib (V=0) 1 0.209821D+01 0.321849 0.741084 Vib (V=0) 2 0.139935D+01 0.145925 0.336005 Vib (V=0) 3 0.124197D+01 0.094111 0.216698 Vib (V=0) 4 0.118707D+01 0.074475 0.171485 Vib (V=0) 5 0.116912D+01 0.067858 0.156249 Vib (V=0) 6 0.116656D+01 0.066905 0.154055 Vib (V=0) 7 0.113854D+01 0.056347 0.129744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144367D+06 5.159469 11.880117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007571 -0.000032574 0.000014525 2 6 0.000019100 -0.000030343 -0.000021652 3 6 0.000085991 0.000062632 0.000027329 4 6 -0.000084116 0.000064805 0.000026192 5 6 -0.000018076 -0.000033061 -0.000018598 6 6 0.000008847 -0.000032319 0.000013065 7 1 -0.000032059 0.000022739 -0.000013259 8 1 -0.000002015 0.000000101 -0.000008914 9 1 0.000001104 0.000001007 -0.000010285 10 1 0.000028077 0.000009270 0.000007435 11 1 0.000030847 0.000023009 -0.000012710 12 1 -0.000028218 0.000008006 0.000006603 13 1 -0.000036201 -0.000022627 -0.000011837 14 1 -0.000046442 -0.000008840 0.000007848 15 1 0.000044242 -0.000008202 0.000006632 16 1 0.000036489 -0.000023604 -0.000012374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085991 RMS 0.000030251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037844 RMS 0.000012307 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03066 0.00177 0.00550 0.00693 0.00937 Eigenvalues --- 0.01014 0.01238 0.01504 0.02161 0.02419 Eigenvalues --- 0.02446 0.02532 0.02640 0.02648 0.02871 Eigenvalues --- 0.04082 0.04516 0.05142 0.05194 0.05267 Eigenvalues --- 0.05794 0.05838 0.06276 0.06326 0.09631 Eigenvalues --- 0.12030 0.12223 0.16252 0.30648 0.31626 Eigenvalues --- 0.34556 0.34896 0.35758 0.35975 0.35987 Eigenvalues --- 0.36070 0.36100 0.36357 0.37266 0.39947 Eigenvalues --- 0.42927 0.51413 Eigenvalue 1 is -3.07D-02 should be greater than 0.000000 Eigenvector: R2 R7 D16 D53 D44 1 -0.51681 0.51634 0.15722 -0.15722 -0.15719 D34 D6 D50 D40 D24 1 0.15719 -0.11611 0.11610 0.11599 -0.11598 Angle between quadratic step and forces= 43.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039785 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00000 0.00000 0.00013 0.00013 2.63316 R2 4.16914 -0.00002 0.00000 -0.00091 -0.00091 4.16822 R3 2.05408 0.00001 0.00000 0.00001 0.00001 2.05408 R4 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R5 2.63283 -0.00004 0.00000 -0.00024 -0.00024 2.63259 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.17071 0.00002 0.00000 0.00062 0.00062 4.17133 R8 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R9 2.05386 -0.00001 0.00000 -0.00004 -0.00004 2.05382 R10 2.63284 -0.00004 0.00000 -0.00025 -0.00025 2.63259 R11 2.05386 -0.00001 0.00000 -0.00004 -0.00004 2.05382 R12 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R13 2.63303 0.00000 0.00000 0.00013 0.00013 2.63316 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05383 R16 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R17 4.20876 -0.00003 0.00000 -0.00268 -0.00268 4.20607 R18 4.20930 -0.00002 0.00000 -0.00262 -0.00262 4.20668 A1 1.80624 0.00001 0.00000 0.00034 0.00034 1.80658 A2 2.08932 0.00002 0.00000 0.00037 0.00037 2.08969 A3 2.07557 0.00000 0.00000 0.00001 0.00001 2.07557 A4 1.77965 -0.00002 0.00000 -0.00053 -0.00054 1.77912 A5 1.58043 0.00000 0.00000 -0.00042 -0.00042 1.58001 A6 1.99726 -0.00001 0.00000 -0.00010 -0.00010 1.99716 A7 2.13384 -0.00002 0.00000 -0.00017 -0.00017 2.13366 A8 2.04460 0.00001 0.00000 0.00005 0.00005 2.04464 A9 2.04462 0.00001 0.00000 0.00009 0.00009 2.04470 A10 1.80595 0.00001 0.00000 0.00008 0.00008 1.80602 A11 2.08944 0.00002 0.00000 0.00044 0.00044 2.08988 A12 2.07566 0.00000 0.00000 0.00019 0.00019 2.07585 A13 1.77958 -0.00002 0.00000 -0.00040 -0.00040 1.77918 A14 1.58022 -0.00001 0.00000 -0.00082 -0.00082 1.57940 A15 1.99735 -0.00001 0.00000 -0.00009 -0.00009 1.99726 A16 1.80595 0.00001 0.00000 0.00007 0.00007 1.80602 A17 1.58016 -0.00001 0.00000 -0.00076 -0.00076 1.57940 A18 1.77962 -0.00002 0.00000 -0.00044 -0.00044 1.77918 A19 2.07568 0.00000 0.00000 0.00017 0.00017 2.07585 A20 2.08942 0.00002 0.00000 0.00046 0.00046 2.08988 A21 1.99735 -0.00001 0.00000 -0.00009 -0.00009 1.99726 A22 2.13384 -0.00002 0.00000 -0.00018 -0.00018 2.13366 A23 2.04460 0.00001 0.00000 0.00010 0.00010 2.04470 A24 2.04460 0.00001 0.00000 0.00005 0.00005 2.04464 A25 1.80624 0.00001 0.00000 0.00034 0.00034 1.80658 A26 1.58045 0.00000 0.00000 -0.00044 -0.00044 1.58001 A27 1.77961 -0.00002 0.00000 -0.00049 -0.00049 1.77912 A28 2.07555 0.00000 0.00000 0.00002 0.00002 2.07557 A29 2.08934 0.00002 0.00000 0.00035 0.00035 2.08969 A30 1.99727 -0.00001 0.00000 -0.00011 -0.00011 1.99716 A31 1.56114 0.00000 0.00000 0.00044 0.00044 1.56158 A32 1.56116 0.00000 0.00000 0.00042 0.00042 1.56158 A33 1.56137 0.00001 0.00000 0.00082 0.00082 1.56219 A34 1.56143 0.00001 0.00000 0.00076 0.00076 1.56219 D1 1.12099 0.00000 0.00000 -0.00023 -0.00023 1.12076 D2 -1.64431 0.00000 0.00000 -0.00013 -0.00013 -1.64443 D3 3.08415 -0.00001 0.00000 -0.00048 -0.00048 3.08367 D4 0.31886 -0.00001 0.00000 -0.00037 -0.00037 0.31849 D5 -0.59417 -0.00001 0.00000 0.00006 0.00006 -0.59411 D6 2.92372 0.00000 0.00000 0.00017 0.00017 2.92389 D7 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D8 -2.09390 0.00000 0.00000 -0.00004 -0.00004 -2.09394 D9 2.17962 0.00001 0.00000 0.00023 0.00023 2.17985 D10 -2.17944 -0.00001 0.00000 -0.00041 -0.00041 -2.17985 D11 2.00976 -0.00001 0.00000 -0.00036 -0.00036 2.00940 D12 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D13 2.09409 0.00000 0.00000 -0.00015 -0.00015 2.09394 D14 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D15 -2.00956 0.00001 0.00000 0.00017 0.00017 -2.00940 D16 1.84606 0.00001 0.00000 0.00020 0.00020 1.84626 D17 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D18 -1.80511 0.00002 0.00000 0.00085 0.00085 -1.80426 D19 -1.12094 0.00001 0.00000 0.00046 0.00046 -1.12048 D20 -3.08385 0.00002 0.00000 0.00068 0.00068 -3.08317 D21 0.59383 0.00000 0.00000 -0.00041 -0.00041 0.59342 D22 1.64435 0.00000 0.00000 0.00034 0.00034 1.64470 D23 -0.31856 0.00001 0.00000 0.00057 0.00057 -0.31800 D24 -2.92407 -0.00001 0.00000 -0.00052 -0.00052 -2.92459 D25 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D26 2.09411 0.00000 0.00000 -0.00014 -0.00014 2.09397 D27 -2.17939 -0.00001 0.00000 -0.00046 -0.00046 -2.17985 D28 2.17960 0.00001 0.00000 0.00025 0.00025 2.17985 D29 -2.00958 0.00001 0.00000 0.00022 0.00022 -2.00936 D30 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D31 -2.09389 0.00000 0.00000 -0.00008 -0.00008 -2.09397 D32 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D33 2.00979 -0.00001 0.00000 -0.00043 -0.00043 2.00936 D34 -1.84572 0.00000 0.00000 0.00041 0.00041 -1.84531 D35 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D36 1.80483 -0.00003 0.00000 -0.00078 -0.00078 1.80405 D37 1.12083 -0.00001 0.00000 -0.00035 -0.00035 1.12048 D38 -1.64444 0.00000 0.00000 -0.00026 -0.00026 -1.64470 D39 -0.59388 0.00000 0.00000 0.00046 0.00046 -0.59342 D40 2.92404 0.00001 0.00000 0.00055 0.00055 2.92459 D41 3.08379 -0.00002 0.00000 -0.00062 -0.00062 3.08317 D42 0.31852 -0.00001 0.00000 -0.00053 -0.00053 0.31800 D43 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D44 1.84559 0.00000 0.00000 -0.00028 -0.00028 1.84531 D45 -1.80496 0.00003 0.00000 0.00090 0.00090 -1.80405 D46 -1.12107 0.00000 0.00000 0.00031 0.00031 -1.12076 D47 0.59411 0.00001 0.00000 -0.00001 -0.00001 0.59411 D48 -3.08418 0.00001 0.00000 0.00051 0.00051 -3.08367 D49 1.64420 0.00000 0.00000 0.00023 0.00023 1.64443 D50 -2.92380 0.00000 0.00000 -0.00008 -0.00008 -2.92389 D51 -0.31891 0.00001 0.00000 0.00043 0.00043 -0.31849 D52 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D53 -1.84617 -0.00001 0.00000 -0.00009 -0.00009 -1.84626 D54 1.80497 -0.00002 0.00000 -0.00071 -0.00071 1.80426 D55 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D56 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-3.161683D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2272 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2275 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4899 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7094 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9211 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9665 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5519 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4347 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2598 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1469 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.148 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4731 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7161 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9265 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9622 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.54 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4398 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4734 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5365 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9645 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9278 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.715 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.44 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2602 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1471 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1469 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4898 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5534 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9639 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9201 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7105 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4353 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4466 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4482 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4599 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2278 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2118 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.7088 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2692 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0435 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5169 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0053 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9716 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8831 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8725 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1507 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0053 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9828 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0059 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1394 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7713 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) -0.0029 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.4251 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.2249 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6918 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0241 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2145 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2524 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5366 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.006 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9836 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8701 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8822 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1402 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.006 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9712 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0064 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1527 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7519 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) -0.0031 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.4094 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2188 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2193 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0266 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5353 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6882 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2501 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) -0.0031 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7442 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.4165 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.2324 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0402 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.7105 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2058 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5216 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2724 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) -0.0029 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7776 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.4171 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0059 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:53:13 2015.