Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4508. 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 12-Dec-2015 ****************************************** %chk=H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transit ion structures\11-12\attempt 5 boat freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -1.06974 1.20648 -0.17868 C -1.38987 0.00042 0.41392 C -1.0703 -1.20614 -0.17805 C 1.06969 -1.20645 -0.17872 C 1.38987 -0.00042 0.41394 C 1.07035 1.20614 -0.17802 H -1.27608 2.12417 0.33956 H -1.56724 0.00074 1.47561 H 1.56721 -0.00085 1.47563 H 1.09677 1.28113 -1.24935 H 1.27668 2.12339 0.341 H -1.09559 1.28068 -1.25007 H -1.27635 -2.12333 0.3412 H -1.09696 -1.28129 -1.24935 H 1.09574 -1.28068 -1.2501 H 1.27578 -2.12413 0.33965 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 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1924 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1927 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.384 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6377 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8532 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0769 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3971 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6855 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6763 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4551 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4542 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3907 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.628 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8615 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0636 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4035 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6876 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3867 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4077 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.062 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8547 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6344 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6886 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6739 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.452 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3896 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3912 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.078 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8566 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6341 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6851 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6087 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.603 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.5964 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.5924 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.771 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.8362 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.0304 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4232 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.4191 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9737 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0396 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1741 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.3304 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.4107 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4548 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0408 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.0922 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0424 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.5379 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) -106.1497 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) -0.0208 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) 102.8482 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 64.7335 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) 175.9765 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) -34.4709 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -93.8738 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) 17.3691 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) 166.9217 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0424 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) -120.0943 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) 124.4047 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) -124.315 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) 115.5482 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0472 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 120.1858 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.049 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) -115.452 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) 106.118 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) -0.024 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) -102.8816 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -64.7735 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) 93.8327 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) 34.4312 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) -166.9626 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -176.0147 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) -17.4084 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) -0.024 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) -106.1625 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) 102.8339 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 64.7342 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -34.4534 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 175.9973 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) -93.8706 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) 166.9418 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) 17.3925 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) -0.0208 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) 106.112 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) -102.8881 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0413 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0478 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069736 1.206478 -0.178684 2 6 0 -1.389867 0.000419 0.413916 3 6 0 -1.070300 -1.206143 -0.178053 4 6 0 1.069691 -1.206447 -0.178723 5 6 0 1.389872 -0.000418 0.413937 6 6 0 1.070348 1.206142 -0.178023 7 1 0 -1.276080 2.124165 0.339564 8 1 0 -1.567241 0.000737 1.475605 9 1 0 1.567205 -0.000845 1.475628 10 1 0 1.096773 1.281127 -1.249345 11 1 0 1.276680 2.123389 0.341002 12 1 0 -1.095586 1.280679 -1.250074 13 1 0 -1.276352 -2.123329 0.341197 14 1 0 -1.096959 -1.281289 -1.249348 15 1 0 1.095735 -1.280684 -1.250095 16 1 0 1.275777 -2.124125 0.339645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381389 0.000000 3 C 2.412621 1.381428 0.000000 4 C 3.224803 2.803065 2.139991 0.000000 5 C 2.803118 2.779739 2.802975 1.381401 0.000000 6 C 2.140084 2.803002 3.225135 2.412589 1.381412 7 H 1.073922 2.128091 3.376570 4.106609 3.409792 8 H 2.106655 1.076404 2.106679 3.338788 3.141919 9 H 3.338837 3.141896 3.338239 2.106626 1.076399 10 H 2.417778 3.254232 3.468484 2.708319 2.120088 11 H 2.572249 3.409221 4.106521 3.376502 2.128071 12 H 1.074267 2.120031 2.708164 3.467277 3.253866 13 H 3.376475 2.128022 1.073922 2.571946 3.408928 14 H 2.708514 2.120146 1.074258 2.417894 3.254455 15 H 3.467443 3.253978 2.417962 1.074257 2.120047 16 H 4.106460 3.409525 2.571921 1.073923 2.128067 6 7 8 9 10 6 C 0.000000 7 H 2.572234 0.000000 8 H 3.338317 2.425760 0.000000 9 H 2.106715 3.727007 3.134446 0.000000 10 H 1.074268 2.977545 4.020164 3.047989 0.000000 11 H 1.073919 2.552761 3.725703 2.425727 1.808584 12 H 2.417875 1.808589 3.047956 4.020225 2.192359 13 H 4.106333 4.247494 2.425521 3.725277 4.444307 14 H 3.468756 3.762159 3.047971 4.020299 3.373194 15 H 2.708189 4.443593 4.020314 3.047924 2.561811 16 H 3.376516 4.955799 3.726687 2.425635 3.762004 11 12 13 14 15 11 H 0.000000 12 H 2.978142 0.000000 13 H 4.955057 3.761926 0.000000 14 H 4.444683 2.561968 1.808603 0.000000 15 H 3.761920 3.370826 2.978096 2.192694 0.000000 16 H 4.247514 4.443339 2.552130 2.977440 1.808613 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 1.069736 1.206478 0.178684 2 6 0 1.389867 0.000419 -0.413916 3 6 0 1.070300 -1.206143 0.178053 4 6 0 -1.069691 -1.206447 0.178723 5 6 0 -1.389872 -0.000418 -0.413937 6 6 0 -1.070348 1.206142 0.178023 7 1 0 1.276080 2.124165 -0.339564 8 1 0 1.567241 0.000737 -1.475605 9 1 0 -1.567205 -0.000845 -1.475628 10 1 0 -1.096773 1.281127 1.249345 11 1 0 -1.276680 2.123389 -0.341002 12 1 0 1.095586 1.280679 1.250074 13 1 0 1.276352 -2.123329 -0.341197 14 1 0 1.096959 -1.281289 1.249348 15 1 0 -1.095735 -1.280684 1.250095 16 1 0 -1.275777 -2.124125 -0.339645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353689 3.7584162 2.3802093 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 228.8329603874 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) = -234.540463670 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.69D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.99D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.92D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -10.17904 -10.17904 -10.17904 -10.17903 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80360 -0.75962 -0.69097 -0.63895 Alpha occ. eigenvalues -- -0.56782 -0.52634 -0.48257 -0.45116 -0.43955 Alpha occ. eigenvalues -- -0.39943 -0.38160 -0.37377 -0.35300 -0.34427 Alpha occ. eigenvalues -- -0.33462 -0.23463 -0.20694 Alpha virt. eigenvalues -- 0.00096 0.02220 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14514 0.14696 0.17901 0.18954 0.19803 Alpha virt. eigenvalues -- 0.20296 0.23940 0.24199 0.26937 0.33064 Alpha virt. eigenvalues -- 0.36954 0.41460 0.48177 0.50554 0.54230 Alpha virt. eigenvalues -- 0.55708 0.55982 0.57931 0.61238 0.62069 Alpha virt. eigenvalues -- 0.64047 0.64996 0.67851 0.72207 0.74155 Alpha virt. eigenvalues -- 0.78734 0.80565 0.84658 0.86292 0.88311 Alpha virt. eigenvalues -- 0.88541 0.89229 0.90475 0.91756 0.93643 Alpha virt. eigenvalues -- 0.95240 0.96984 0.99361 1.02545 1.13154 Alpha virt. eigenvalues -- 1.15348 1.22148 1.24552 1.29270 1.42469 Alpha virt. eigenvalues -- 1.52174 1.55527 1.56344 1.63383 1.66390 Alpha virt. eigenvalues -- 1.73493 1.77612 1.82357 1.86833 1.91863 Alpha virt. eigenvalues -- 1.97181 2.03284 2.05905 2.07545 2.10063 Alpha virt. eigenvalues -- 2.10211 2.17878 2.19782 2.27050 2.27210 Alpha virt. eigenvalues -- 2.32443 2.33692 2.38861 2.52129 2.53129 Alpha virt. eigenvalues -- 2.59520 2.61015 2.77422 2.82975 2.87288 Alpha virt. eigenvalues -- 2.92561 4.14229 4.27745 4.31850 4.40356 Alpha virt. eigenvalues -- 4.43179 4.54720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096445 0.575938 -0.041947 -0.025126 -0.029071 0.108868 2 C 0.575938 4.717949 0.575866 -0.029080 -0.050078 -0.029053 3 C -0.041947 0.575866 5.096550 0.108893 -0.029061 -0.025142 4 C -0.025126 -0.029080 0.108893 5.096472 0.575895 -0.041944 5 C -0.029071 -0.050078 -0.029061 0.575895 4.717945 0.575908 6 C 0.108868 -0.029053 -0.025142 -0.041944 0.575908 5.096518 7 H 0.366572 -0.025946 0.005724 0.000257 0.000408 -0.008866 8 H -0.056215 0.380610 -0.056212 0.000438 -0.001402 0.000433 9 H 0.000436 -0.001403 0.000435 -0.056219 0.380611 -0.056210 10 H -0.014690 -0.001677 0.001409 -0.009743 -0.035272 0.372688 11 H -0.008858 0.000406 0.000257 0.005723 -0.025950 0.366570 12 H 0.372689 -0.035290 -0.009739 0.001412 -0.001680 -0.014693 13 H 0.005724 -0.025952 0.366570 -0.008864 0.000406 0.000257 14 H -0.009741 -0.035264 0.372691 -0.014683 -0.001675 0.001407 15 H 0.001411 -0.001679 -0.014686 0.372691 -0.035283 -0.009741 16 H 0.000257 0.000408 -0.008873 0.366574 -0.025950 0.005724 7 8 9 10 11 12 1 C 0.366572 -0.056215 0.000436 -0.014690 -0.008858 0.372689 2 C -0.025946 0.380610 -0.001403 -0.001677 0.000406 -0.035290 3 C 0.005724 -0.056212 0.000435 0.001409 0.000257 -0.009739 4 C 0.000257 0.000438 -0.056219 -0.009743 0.005723 0.001412 5 C 0.000408 -0.001402 0.380611 -0.035272 -0.025950 -0.001680 6 C -0.008866 0.000433 -0.056210 0.372688 0.366570 -0.014693 7 H 0.567317 -0.007525 0.000077 0.001113 -0.002163 -0.042043 8 H -0.007525 0.619691 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619689 0.006185 -0.007526 -0.000072 10 H 0.001113 -0.000072 0.006185 0.574879 -0.042043 -0.005134 11 H -0.002163 0.000077 -0.007526 -0.042043 0.567325 0.001115 12 H -0.042043 0.006187 -0.000072 -0.005134 0.001115 0.574913 13 H -0.000240 -0.007530 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006185 -0.000072 -0.000226 -0.000011 0.005325 15 H -0.000011 -0.000072 0.006187 0.005327 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007526 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005724 -0.009741 0.001411 0.000257 2 C -0.025952 -0.035264 -0.001679 0.000408 3 C 0.366570 0.372691 -0.014686 -0.008873 4 C -0.008864 -0.014683 0.372691 0.366574 5 C 0.000406 -0.001675 -0.035283 -0.025950 6 C 0.000257 0.001407 -0.009741 0.005724 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007530 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007526 10 H -0.000011 -0.000226 0.005327 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005325 -0.000226 -0.000011 13 H 0.567335 -0.042040 0.001115 -0.002166 14 H -0.042040 0.574845 -0.005133 0.001113 15 H 0.001115 -0.005133 0.574884 -0.042039 16 H -0.002166 0.001113 -0.042039 0.567325 Mulliken charges: 1 1 C -0.342690 2 C -0.015755 3 C -0.342733 4 C -0.342695 5 C -0.015752 6 C -0.342724 7 H 0.145381 8 H 0.115788 9 H 0.115788 10 H 0.147320 11 H 0.145373 12 H 0.147299 13 H 0.145374 14 H 0.147333 15 H 0.147309 16 H 0.145384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050010 2 C 0.100033 3 C -0.050027 4 C -0.050002 5 C 0.100036 6 C -0.050031 APT charges: 1 1 C -0.861436 2 C -0.425124 3 C -0.861470 4 C -0.861393 5 C -0.425100 6 C -0.861497 7 H 0.496226 8 H 0.400090 9 H 0.400079 10 H 0.377867 11 H 0.496128 12 H 0.377722 13 H 0.496027 14 H 0.377962 15 H 0.377778 16 H 0.496142 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012512 2 C -0.025034 3 C 0.012519 4 C 0.012527 5 C -0.025021 6 C 0.012497 Electronic spatial extent (au): = 585.5481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6452 YY= -35.5387 ZZ= -35.4727 XY= -0.0006 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7596 YY= 2.3468 ZZ= 2.4128 XY= -0.0006 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0008 ZZZ= 1.1655 XYY= -0.0001 XXY= 0.0014 XXZ= -2.1645 XZZ= 0.0001 YZZ= -0.0012 YYZ= -1.5949 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3812 YYYY= -311.9638 ZZZZ= -93.7895 XXXY= -0.0033 XXXZ= -0.0002 YYYX= 0.0064 YYYZ= 0.0010 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -115.8635 XXZZ= -75.5339 YYZZ= -68.7170 XXYZ= -0.0017 YYXZ= 0.0002 ZZXY= -0.0048 N-N= 2.288329603874D+02 E-N=-1.000086036640D+03 KE= 2.325256341802D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.751 -0.009 133.381 0.000 0.002 79.732 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002432419 0.002175572 0.001105607 2 6 -0.009551818 -0.000002735 -0.002178547 3 6 0.002458643 -0.002178099 0.001130595 4 6 -0.002455603 -0.002183587 0.001120856 5 6 0.009548478 0.000009541 -0.002179673 6 6 -0.002436597 0.002173551 0.001111361 7 1 -0.002847195 0.008267684 0.003795399 8 1 -0.000983361 0.000004653 0.010208349 9 1 0.000986318 0.000003448 0.010211057 10 1 0.000724800 0.001030812 -0.008920088 11 1 0.002857952 0.008266805 0.003799955 12 1 -0.000725484 0.001028153 -0.008923967 13 1 -0.002869845 -0.008267187 0.003790325 14 1 -0.000718621 -0.001029986 -0.008926986 15 1 0.000721789 -0.001029870 -0.008931419 16 1 0.002858125 -0.008268755 0.003787178 ------------------------------------------------------------------- Cartesian Forces: Max 0.010211057 RMS 0.004870954 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012971266 RMS 0.003914568 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03096 0.00194 0.00573 0.00807 0.01037 Eigenvalues --- 0.01109 0.01239 0.01525 0.02295 0.02570 Eigenvalues --- 0.02676 0.02724 0.02809 0.02834 0.03106 Eigenvalues --- 0.04173 0.04587 0.05267 0.05328 0.05429 Eigenvalues --- 0.05991 0.06162 0.06811 0.07154 0.09782 Eigenvalues --- 0.12169 0.12369 0.17179 0.32740 0.33747 Eigenvalues --- 0.37573 0.37958 0.38522 0.38735 0.38790 Eigenvalues --- 0.38819 0.38835 0.39083 0.40185 0.42255 Eigenvalues --- 0.46014 0.54891 Eigenvectors required to have negative eigenvalues: R2 R7 D44 D16 D34 1 0.50990 -0.50989 -0.15709 0.15708 0.15707 D53 D24 D50 D40 D6 1 -0.15706 -0.11667 0.11659 0.11654 -0.11647 RFO step: Lambda0=1.098830856D-09 Lambda=-4.84752944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02540454 RMS(Int)= 0.00011230 Iteration 2 RMS(Cart)= 0.00009175 RMS(Int)= 0.00004773 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.01296 0.00000 0.02255 0.02255 2.63299 R2 4.04417 0.00525 0.00000 0.08633 0.08643 4.13060 R3 2.02942 0.00944 0.00000 0.02368 0.02368 2.05310 R4 2.03007 0.00896 0.00000 0.02274 0.02274 2.05281 R5 2.61052 0.01296 0.00000 0.02250 0.02250 2.63302 R6 2.03411 0.01023 0.00000 0.02634 0.02634 2.06044 R7 4.04400 0.00524 0.00000 0.08654 0.08664 4.13064 R8 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R9 2.03005 0.00897 0.00000 0.02275 0.02275 2.05281 R10 2.61047 0.01297 0.00000 0.02252 0.02252 2.63299 R11 2.03005 0.00897 0.00000 0.02276 0.02276 2.05281 R12 2.02942 0.00944 0.00000 0.02368 0.02368 2.05310 R13 2.61049 0.01295 0.00000 0.02253 0.02253 2.63302 R14 2.03410 0.01023 0.00000 0.02634 0.02634 2.06044 R15 2.03007 0.00896 0.00000 0.02273 0.02273 2.05281 R16 2.02941 0.00945 0.00000 0.02369 0.02369 2.05310 R17 4.14296 0.00116 0.00000 0.03991 0.03981 4.18277 R18 4.14359 0.00116 0.00000 0.03953 0.03943 4.18302 A1 1.80439 0.00072 0.00000 0.00564 0.00555 1.80994 A2 2.08807 -0.00007 0.00000 0.00039 0.00030 2.08837 A3 2.07438 0.00007 0.00000 0.00004 0.00004 2.07442 A4 1.76412 0.00084 0.00000 0.01454 0.01450 1.77862 A5 1.59518 -0.00111 0.00000 -0.01170 -0.01162 1.58356 A6 2.00164 -0.00028 0.00000 -0.00536 -0.00532 1.99632 A7 2.12365 0.00029 0.00000 0.00674 0.00669 2.13035 A8 2.04998 -0.00031 0.00000 -0.00486 -0.00486 2.04512 A9 2.04996 -0.00031 0.00000 -0.00485 -0.00485 2.04511 A10 1.80451 0.00072 0.00000 0.00555 0.00547 1.80997 A11 2.08790 -0.00007 0.00000 0.00047 0.00037 2.08827 A12 2.07452 0.00007 0.00000 0.00000 0.00000 2.07452 A13 1.76389 0.00086 0.00000 0.01483 0.01479 1.77868 A14 1.59529 -0.00112 0.00000 -0.01188 -0.01180 1.58350 A15 2.00168 -0.00029 0.00000 -0.00541 -0.00537 1.99631 A16 1.80444 0.00072 0.00000 0.00559 0.00550 1.80994 A17 1.59536 -0.00111 0.00000 -0.01184 -0.01175 1.58361 A18 1.76386 0.00085 0.00000 0.01473 0.01469 1.77855 A19 2.07441 0.00007 0.00000 0.00002 0.00001 2.07442 A20 2.08801 -0.00007 0.00000 0.00046 0.00036 2.08838 A21 2.00169 -0.00029 0.00000 -0.00540 -0.00536 1.99633 A22 2.12361 0.00029 0.00000 0.00676 0.00672 2.13033 A23 2.04992 -0.00030 0.00000 -0.00480 -0.00480 2.04512 A24 2.05005 -0.00032 0.00000 -0.00492 -0.00492 2.04513 A25 1.80449 0.00072 0.00000 0.00558 0.00550 1.80999 A26 1.59508 -0.00112 0.00000 -0.01172 -0.01164 1.58344 A27 1.76414 0.00085 0.00000 0.01464 0.01460 1.77874 A28 2.07444 0.00008 0.00000 0.00006 0.00006 2.07449 A29 2.08801 -0.00007 0.00000 0.00038 0.00029 2.08830 A30 2.00163 -0.00028 0.00000 -0.00537 -0.00533 1.99630 A31 1.54651 0.00112 0.00000 0.01172 0.01164 1.55815 A32 1.54641 0.00111 0.00000 0.01170 0.01162 1.55803 A33 1.54630 0.00112 0.00000 0.01188 0.01180 1.55810 A34 1.54623 0.00111 0.00000 0.01183 0.01175 1.55798 D1 -1.13047 0.00167 0.00000 0.01551 0.01550 -1.11497 D2 1.63775 0.00060 0.00000 0.00540 0.00537 1.64312 D3 -3.07231 0.00015 0.00000 -0.00674 -0.00672 -3.07903 D4 -0.30409 -0.00093 0.00000 -0.01685 -0.01684 -0.32093 D5 0.60073 0.00081 0.00000 0.00498 0.00501 0.60574 D6 -2.91424 -0.00027 0.00000 -0.00513 -0.00511 -2.91935 D7 0.00069 0.00000 0.00000 -0.00018 -0.00018 0.00051 D8 2.09743 -0.00013 0.00000 -0.00258 -0.00260 2.09483 D9 -2.16997 -0.00057 0.00000 -0.00901 -0.00909 -2.17907 D10 2.17138 0.00057 0.00000 0.00865 0.00873 2.18011 D11 -2.01507 0.00044 0.00000 0.00624 0.00631 -2.00876 D12 0.00071 0.00000 0.00000 -0.00018 -0.00018 0.00053 D13 -2.09600 0.00012 0.00000 0.00222 0.00224 -2.09376 D14 0.00074 0.00000 0.00000 -0.00018 -0.00018 0.00056 D15 2.01652 -0.00045 0.00000 -0.00661 -0.00667 2.00985 D16 -1.85266 -0.00020 0.00000 0.00035 0.00039 -1.85227 D17 -0.00036 0.00000 0.00000 0.00009 0.00009 -0.00028 D18 1.79504 0.00037 0.00000 0.00992 0.00996 1.80500 D19 1.12981 -0.00167 0.00000 -0.01536 -0.01534 1.11447 D20 3.07137 -0.00013 0.00000 0.00723 0.00720 3.07857 D21 -0.60163 -0.00080 0.00000 -0.00455 -0.00458 -0.60621 D22 -1.63841 -0.00060 0.00000 -0.00524 -0.00522 -1.64362 D23 0.30315 0.00094 0.00000 0.01734 0.01733 0.32048 D24 2.91333 0.00027 0.00000 0.00556 0.00555 2.91888 D25 0.00074 0.00000 0.00000 -0.00020 -0.00020 0.00054 D26 -2.09604 0.00012 0.00000 0.00227 0.00230 -2.09375 D27 2.17127 0.00057 0.00000 0.00875 0.00883 2.18010 D28 -2.16971 -0.00058 0.00000 -0.00919 -0.00928 -2.17898 D29 2.01670 -0.00045 0.00000 -0.00672 -0.00678 2.00992 D30 0.00082 0.00000 0.00000 -0.00024 -0.00024 0.00058 D31 2.09764 -0.00013 0.00000 -0.00271 -0.00273 2.09490 D32 0.00086 0.00000 0.00000 -0.00024 -0.00024 0.00062 D33 -2.01502 0.00044 0.00000 0.00624 0.00630 -2.00872 D34 1.85211 0.00020 0.00000 -0.00036 -0.00040 1.85171 D35 -0.00042 0.00000 0.00000 0.00012 0.00012 -0.00030 D36 -1.79562 -0.00038 0.00000 -0.00994 -0.00999 -1.80561 D37 -1.13051 0.00167 0.00000 0.01554 0.01553 -1.11498 D38 1.63769 0.00060 0.00000 0.00545 0.00542 1.64311 D39 0.60094 0.00080 0.00000 0.00481 0.00484 0.60578 D40 -2.91405 -0.00027 0.00000 -0.00528 -0.00527 -2.91931 D41 -3.07204 0.00014 0.00000 -0.00694 -0.00692 -3.07895 D42 -0.30383 -0.00094 0.00000 -0.01704 -0.01702 -0.32086 D43 -0.00042 0.00000 0.00000 0.00012 0.00012 -0.00030 D44 -1.85289 -0.00020 0.00000 0.00052 0.00056 -1.85233 D45 1.79479 0.00037 0.00000 0.01009 0.01013 1.80492 D46 1.12982 -0.00167 0.00000 -0.01535 -0.01533 1.11449 D47 -0.60133 -0.00080 0.00000 -0.00477 -0.00479 -0.60612 D48 3.07173 -0.00014 0.00000 0.00699 0.00696 3.07869 D49 -1.63835 -0.00060 0.00000 -0.00527 -0.00525 -1.64360 D50 2.91368 0.00027 0.00000 0.00530 0.00529 2.91898 D51 0.30356 0.00093 0.00000 0.01706 0.01704 0.32060 D52 -0.00036 0.00000 0.00000 0.00009 0.00009 -0.00028 D53 1.85200 0.00020 0.00000 -0.00025 -0.00029 1.85172 D54 -1.79574 -0.00037 0.00000 -0.00984 -0.00989 -1.80563 D55 0.00072 0.00000 0.00000 -0.00017 -0.00017 0.00055 D56 0.00083 0.00000 0.00000 -0.00022 -0.00022 0.00061 Item Value Threshold Converged? Maximum Force 0.012971 0.000450 NO RMS Force 0.003915 0.000300 NO Maximum Displacement 0.079498 0.001800 NO RMS Displacement 0.025414 0.001200 NO Predicted change in Energy=-2.500759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092611 1.219153 -0.176864 2 6 0 -1.422983 0.000381 0.412028 3 6 0 -1.093223 -1.218814 -0.176358 4 6 0 1.092618 -1.219160 -0.176856 5 6 0 1.422982 -0.000387 0.412033 6 6 0 1.093210 1.218794 -0.176380 7 1 0 -1.316747 2.146015 0.343782 8 1 0 -1.609285 0.000651 1.486334 9 1 0 1.609273 -0.000648 1.486340 10 1 0 1.107200 1.298989 -1.259623 11 1 0 1.317545 2.145286 0.344842 12 1 0 -1.106226 1.298745 -1.260159 13 1 0 -1.317483 -2.145278 0.344950 14 1 0 -1.107278 -1.299086 -1.259594 15 1 0 1.106281 -1.298765 -1.260149 16 1 0 1.316686 -2.146020 0.343823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393321 0.000000 3 C 2.437967 1.393333 0.000000 4 C 3.274231 2.856976 2.185841 0.000000 5 C 2.856971 2.845965 2.856931 1.393319 0.000000 6 C 2.185821 2.856918 3.274511 2.437953 1.393334 7 H 1.086455 2.149346 3.412124 4.171391 3.481065 8 H 2.125541 1.090340 2.125549 3.399178 3.216949 9 H 3.399167 3.216944 3.398821 2.125541 1.090339 10 H 2.453143 3.298883 3.514920 2.741107 2.140685 11 H 2.634151 3.480751 4.171406 3.412075 2.149312 12 H 1.086300 2.140629 2.740967 3.514015 3.298615 13 H 3.412074 2.149298 1.086457 2.634115 3.480690 14 H 2.741176 2.140702 1.086298 2.453212 3.298965 15 H 3.514049 3.298656 2.453327 1.086300 2.140626 16 H 4.171356 3.481017 2.634001 1.086455 2.149347 6 7 8 9 10 6 C 0.000000 7 H 2.634047 0.000000 8 H 3.398818 2.448181 0.000000 9 H 2.125558 3.804628 3.218558 0.000000 10 H 1.086298 3.027191 4.074954 3.079196 0.000000 11 H 1.086456 2.634292 3.803787 2.448093 1.826136 12 H 2.453261 1.826147 3.079178 4.074999 2.213426 13 H 4.171355 4.291293 2.448043 3.803697 4.507407 14 H 3.514999 3.805708 3.079195 4.075015 3.413782 15 H 2.740954 4.506681 4.075039 3.079174 2.597755 16 H 3.412114 5.035527 3.804580 2.448177 3.805655 11 12 13 14 15 11 H 0.000000 12 H 3.027760 0.000000 13 H 5.035108 3.805561 0.000000 14 H 4.507514 2.597831 1.826140 0.000000 15 H 3.805538 3.412073 3.027797 2.213559 0.000000 16 H 4.291306 4.506625 2.634169 3.027185 1.826154 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 1.092579 1.219186 0.177215 2 6 0 1.422982 0.000423 -0.411676 3 6 0 1.093251 -1.218781 0.176709 4 6 0 -1.092590 -1.219179 0.177208 5 6 0 -1.422983 -0.000414 -0.411682 6 6 0 -1.093242 1.218774 0.176731 7 1 0 1.316693 2.146054 -0.343431 8 1 0 1.609283 0.000697 -1.485982 9 1 0 -1.609275 -0.000680 -1.485989 10 1 0 -1.107234 1.298969 1.259975 11 1 0 -1.317599 2.145261 -0.344491 12 1 0 1.106193 1.298779 1.260510 13 1 0 1.317533 -2.145239 -0.344598 14 1 0 1.107308 -1.299052 1.259946 15 1 0 -1.106251 -1.298786 1.260500 16 1 0 -1.316636 -2.146045 -0.343472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495496 3.6104130 2.2996094 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 225.7251514666 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= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 5 boat freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000001 -0.000010 Ang= 0.00 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) = -234.543040088 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286890 0.000039479 0.000232513 2 6 -0.000820356 -0.000002385 -0.000432523 3 6 -0.000284377 -0.000040074 0.000237954 4 6 0.000285426 -0.000039867 0.000235950 5 6 0.000819573 0.000001647 -0.000433022 6 6 0.000285447 0.000039719 0.000233909 7 1 -0.000270860 0.000376183 0.000110412 8 1 0.000030403 0.000000692 0.000523875 9 1 -0.000029633 0.000000206 0.000524013 10 1 0.000179145 0.000050307 -0.000388514 11 1 0.000272485 0.000377523 0.000107936 12 1 -0.000180167 0.000054431 -0.000388785 13 1 -0.000275531 -0.000377751 0.000105636 14 1 -0.000175395 -0.000049154 -0.000389056 15 1 0.000177004 -0.000054906 -0.000389350 16 1 0.000273724 -0.000376050 0.000109053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820356 RMS 0.000305497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863547 RMS 0.000220437 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03096 0.00194 0.00573 0.00804 0.01047 Eigenvalues --- 0.01109 0.01239 0.01526 0.02294 0.02570 Eigenvalues --- 0.02676 0.02729 0.02809 0.02833 0.03106 Eigenvalues --- 0.04173 0.04587 0.05266 0.05328 0.05415 Eigenvalues --- 0.05990 0.06140 0.06810 0.06944 0.09781 Eigenvalues --- 0.12168 0.12368 0.17143 0.32739 0.33746 Eigenvalues --- 0.37573 0.37827 0.38520 0.38735 0.38790 Eigenvalues --- 0.38799 0.38819 0.38872 0.40184 0.42250 Eigenvalues --- 0.46012 0.54604 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D16 D34 1 -0.51177 0.51175 -0.15636 0.15636 0.15635 D53 D24 D50 D40 D6 1 -0.15634 -0.11659 0.11651 0.11646 -0.11639 RFO step: Lambda0=1.251422403D-11 Lambda=-6.45965658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00504701 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 0.00052 0.00000 0.00015 0.00015 2.63315 R2 4.13060 0.00086 0.00000 0.03098 0.03098 4.16159 R3 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R4 2.05281 0.00039 0.00000 0.00110 0.00110 2.05391 R5 2.63302 0.00052 0.00000 0.00013 0.00013 2.63315 R6 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R7 4.13064 0.00086 0.00000 0.03095 0.03095 4.16159 R8 2.05311 0.00043 0.00000 0.00107 0.00107 2.05417 R9 2.05281 0.00039 0.00000 0.00110 0.00110 2.05391 R10 2.63299 0.00052 0.00000 0.00015 0.00015 2.63315 R11 2.05281 0.00039 0.00000 0.00110 0.00110 2.05391 R12 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R13 2.63302 0.00052 0.00000 0.00013 0.00013 2.63315 R14 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R15 2.05281 0.00039 0.00000 0.00110 0.00110 2.05391 R16 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R17 4.18277 0.00027 0.00000 0.01933 0.01933 4.20210 R18 4.18302 0.00027 0.00000 0.01911 0.01911 4.20213 A1 1.80994 0.00009 0.00000 -0.00287 -0.00287 1.80707 A2 2.08837 -0.00002 0.00000 0.00118 0.00117 2.08954 A3 2.07442 0.00000 0.00000 0.00097 0.00096 2.07538 A4 1.77862 0.00013 0.00000 0.00053 0.00053 1.77915 A5 1.58356 -0.00015 0.00000 -0.00289 -0.00289 1.58067 A6 1.99632 -0.00002 0.00000 0.00057 0.00056 1.99688 A7 2.13035 0.00001 0.00000 0.00287 0.00287 2.13321 A8 2.04512 -0.00002 0.00000 -0.00055 -0.00056 2.04456 A9 2.04511 -0.00002 0.00000 -0.00054 -0.00055 2.04456 A10 1.80997 0.00009 0.00000 -0.00290 -0.00289 1.80708 A11 2.08827 -0.00002 0.00000 0.00127 0.00126 2.08954 A12 2.07452 0.00000 0.00000 0.00088 0.00087 2.07539 A13 1.77868 0.00013 0.00000 0.00049 0.00049 1.77917 A14 1.58350 -0.00015 0.00000 -0.00284 -0.00284 1.58065 A15 1.99631 -0.00002 0.00000 0.00057 0.00057 1.99688 A16 1.80994 0.00009 0.00000 -0.00287 -0.00287 1.80707 A17 1.58361 -0.00015 0.00000 -0.00294 -0.00294 1.58068 A18 1.77855 0.00013 0.00000 0.00059 0.00059 1.77914 A19 2.07442 0.00000 0.00000 0.00097 0.00096 2.07538 A20 2.08838 -0.00002 0.00000 0.00117 0.00117 2.08955 A21 1.99633 -0.00002 0.00000 0.00056 0.00055 1.99689 A22 2.13033 0.00001 0.00000 0.00289 0.00289 2.13321 A23 2.04512 -0.00002 0.00000 -0.00055 -0.00056 2.04456 A24 2.04513 -0.00002 0.00000 -0.00056 -0.00056 2.04457 A25 1.80999 0.00009 0.00000 -0.00291 -0.00290 1.80708 A26 1.58344 -0.00015 0.00000 -0.00280 -0.00280 1.58065 A27 1.77874 0.00013 0.00000 0.00043 0.00043 1.77918 A28 2.07449 0.00000 0.00000 0.00091 0.00090 2.07539 A29 2.08830 -0.00002 0.00000 0.00125 0.00124 2.08954 A30 1.99630 -0.00002 0.00000 0.00058 0.00058 1.99688 A31 1.55815 0.00015 0.00000 0.00280 0.00280 1.56095 A32 1.55803 0.00015 0.00000 0.00289 0.00289 1.56092 A33 1.55810 0.00015 0.00000 0.00284 0.00284 1.56094 A34 1.55798 0.00015 0.00000 0.00294 0.00294 1.56092 D1 -1.11497 0.00020 0.00000 -0.00428 -0.00428 -1.11925 D2 1.64312 0.00008 0.00000 0.00078 0.00078 1.64390 D3 -3.07903 -0.00001 0.00000 -0.00347 -0.00347 -3.08250 D4 -0.32093 -0.00014 0.00000 0.00159 0.00159 -0.31935 D5 0.60574 0.00009 0.00000 -0.00911 -0.00911 0.59663 D6 -2.91935 -0.00004 0.00000 -0.00405 -0.00405 -2.92340 D7 0.00051 0.00000 0.00000 -0.00044 -0.00044 0.00008 D8 2.09483 -0.00003 0.00000 -0.00075 -0.00075 2.09409 D9 -2.17907 -0.00007 0.00000 -0.00077 -0.00077 -2.17984 D10 2.18011 0.00007 0.00000 -0.00012 -0.00012 2.17999 D11 -2.00876 0.00004 0.00000 -0.00043 -0.00043 -2.00919 D12 0.00053 0.00000 0.00000 -0.00045 -0.00046 0.00007 D13 -2.09376 0.00003 0.00000 -0.00017 -0.00017 -2.09393 D14 0.00056 0.00000 0.00000 -0.00048 -0.00048 0.00008 D15 2.00985 -0.00005 0.00000 -0.00050 -0.00051 2.00934 D16 -1.85227 -0.00002 0.00000 0.00506 0.00505 -1.84722 D17 -0.00028 0.00000 0.00000 0.00024 0.00024 -0.00004 D18 1.80500 0.00007 0.00000 -0.00047 -0.00047 1.80454 D19 1.11447 -0.00020 0.00000 0.00471 0.00471 1.11918 D20 3.07857 0.00002 0.00000 0.00388 0.00388 3.08245 D21 -0.60621 -0.00008 0.00000 0.00952 0.00952 -0.59669 D22 -1.64362 -0.00008 0.00000 -0.00035 -0.00035 -1.64397 D23 0.32048 0.00014 0.00000 -0.00118 -0.00118 0.31929 D24 2.91888 0.00004 0.00000 0.00446 0.00446 2.92335 D25 0.00054 0.00000 0.00000 -0.00046 -0.00046 0.00008 D26 -2.09375 0.00003 0.00000 -0.00018 -0.00018 -2.09393 D27 2.18010 0.00007 0.00000 -0.00011 -0.00012 2.17999 D28 -2.17898 -0.00007 0.00000 -0.00085 -0.00085 -2.17983 D29 2.00992 -0.00005 0.00000 -0.00057 -0.00057 2.00935 D30 0.00058 0.00000 0.00000 -0.00050 -0.00050 0.00008 D31 2.09490 -0.00003 0.00000 -0.00082 -0.00081 2.09409 D32 0.00062 0.00000 0.00000 -0.00053 -0.00053 0.00008 D33 -2.00872 0.00004 0.00000 -0.00047 -0.00047 -2.00919 D34 1.85171 0.00002 0.00000 -0.00457 -0.00457 1.84714 D35 -0.00030 0.00000 0.00000 0.00026 0.00026 -0.00004 D36 -1.80561 -0.00007 0.00000 0.00099 0.00099 -1.80462 D37 -1.11498 0.00021 0.00000 -0.00427 -0.00427 -1.11925 D38 1.64311 0.00008 0.00000 0.00079 0.00079 1.64390 D39 0.60578 0.00009 0.00000 -0.00914 -0.00915 0.59663 D40 -2.91931 -0.00004 0.00000 -0.00408 -0.00408 -2.92340 D41 -3.07895 -0.00002 0.00000 -0.00354 -0.00354 -3.08249 D42 -0.32086 -0.00014 0.00000 0.00152 0.00152 -0.31934 D43 -0.00030 0.00000 0.00000 0.00026 0.00026 -0.00004 D44 -1.85233 -0.00002 0.00000 0.00510 0.00510 -1.84723 D45 1.80492 0.00007 0.00000 -0.00039 -0.00039 1.80453 D46 1.11449 -0.00020 0.00000 0.00469 0.00469 1.11918 D47 -0.60612 -0.00009 0.00000 0.00944 0.00944 -0.59668 D48 3.07869 0.00001 0.00000 0.00377 0.00377 3.08246 D49 -1.64360 -0.00008 0.00000 -0.00037 -0.00037 -1.64397 D50 2.91898 0.00004 0.00000 0.00438 0.00438 2.92335 D51 0.32060 0.00014 0.00000 -0.00129 -0.00129 0.31930 D52 -0.00028 0.00000 0.00000 0.00024 0.00024 -0.00004 D53 1.85172 0.00002 0.00000 -0.00458 -0.00458 1.84714 D54 -1.80563 -0.00007 0.00000 0.00100 0.00100 -1.80463 D55 0.00055 0.00000 0.00000 -0.00047 -0.00047 0.00008 D56 0.00061 0.00000 0.00000 -0.00053 -0.00053 0.00008 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.016919 0.001800 NO RMS Displacement 0.005049 0.001200 NO Predicted change in Energy=-3.241056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100835 1.220241 -0.176696 2 6 0 -1.427290 0.000325 0.412202 3 6 0 -1.101389 -1.219791 -0.176593 4 6 0 1.100831 -1.220262 -0.176672 5 6 0 1.427288 -0.000332 0.412194 6 6 0 1.101382 1.219769 -0.176630 7 1 0 -1.325505 2.147446 0.344295 8 1 0 -1.612804 0.000414 1.487464 9 1 0 1.612809 -0.000394 1.487455 10 1 0 1.112137 1.299647 -1.260519 11 1 0 1.326442 2.146836 0.344438 12 1 0 -1.111519 1.300037 -1.260592 13 1 0 -1.326436 -2.146844 0.344506 14 1 0 -1.112158 -1.299700 -1.260479 15 1 0 1.111514 -1.300084 -1.260566 16 1 0 1.325494 -2.147454 0.344342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393401 0.000000 3 C 2.440032 1.393404 0.000000 4 C 3.286851 2.868449 2.202219 0.000000 5 C 2.868449 2.854578 2.868441 1.393401 0.000000 6 C 2.202217 2.868440 3.286891 2.440031 1.393404 7 H 1.087022 2.150604 3.414650 4.183296 3.492195 8 H 2.125915 1.091148 2.125918 3.409283 3.224650 9 H 3.409283 3.224650 3.409230 2.125916 1.091148 10 H 2.465406 3.306799 3.524508 2.743135 2.141783 11 H 2.649874 3.492154 4.183301 3.414645 2.150603 12 H 1.086882 2.141775 2.743116 3.524383 3.306767 13 H 3.414646 2.150602 1.087022 2.649869 3.492147 14 H 2.743140 2.141784 1.086882 2.465414 3.306808 15 H 3.524387 3.306772 2.465438 1.086882 2.141774 16 H 4.183292 3.492189 2.649848 1.087022 2.150605 6 7 8 9 10 6 C 0.000000 7 H 2.649854 0.000000 8 H 3.409228 2.449310 0.000000 9 H 2.125919 3.814933 3.225613 0.000000 10 H 1.086882 3.039126 4.082244 3.080931 0.000000 11 H 1.087022 2.651946 3.814813 2.449303 1.827442 12 H 2.465430 1.827444 3.080928 4.082259 2.223656 13 H 4.183296 4.294290 2.449301 3.814805 4.516751 14 H 3.524516 3.808364 3.080931 4.082252 3.421125 15 H 2.743115 4.516647 4.082263 3.080927 2.599731 16 H 3.414650 5.047174 3.814927 2.449311 3.808361 11 12 13 14 15 11 H 0.000000 12 H 3.039217 0.000000 13 H 5.047122 3.808348 0.000000 14 H 4.516762 2.599737 1.827442 0.000000 15 H 3.808345 3.420892 3.039220 2.223672 0.000000 16 H 4.294291 4.516641 2.651931 3.039127 1.827445 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 1.101067 1.220038 0.177069 2 6 0 1.427288 0.000060 -0.411828 3 6 0 1.101152 -1.219994 0.176966 4 6 0 -1.101068 -1.220042 0.177046 5 6 0 -1.427290 -0.000049 -0.411821 6 6 0 -1.101150 1.219989 0.177003 7 1 0 1.325915 2.147200 -0.343921 8 1 0 1.612802 0.000113 -1.487090 9 1 0 -1.612811 -0.000075 -1.487081 10 1 0 -1.111890 1.299869 1.260892 11 1 0 -1.326031 2.147099 -0.344065 12 1 0 1.111766 1.299832 1.260965 13 1 0 1.326021 -2.147090 -0.344133 14 1 0 1.111906 -1.299905 1.260853 15 1 0 -1.111766 -1.299862 1.260940 16 1 0 -1.325910 -2.147191 -0.343969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427176 3.5762395 2.2842522 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 225.2518568603 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: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 5 boat freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000109 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) = -234.543077441 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 -0.000097654 -0.000014553 0.000004400 2 6 -0.000123462 -0.000000906 -0.000004778 3 6 -0.000097439 0.000015119 0.000004020 4 6 0.000097476 0.000014413 0.000004538 5 6 0.000123431 0.000001307 -0.000004898 6 6 0.000097583 -0.000015272 0.000003904 7 1 -0.000029382 -0.000022678 -0.000014842 8 1 0.000008996 -0.000000061 -0.000012708 9 1 -0.000008973 0.000000055 -0.000012693 10 1 0.000029449 0.000000100 0.000019580 11 1 0.000029373 -0.000022720 -0.000014941 12 1 -0.000029268 0.000000776 0.000019479 13 1 -0.000029766 0.000022729 -0.000015108 14 1 -0.000028966 -0.000000098 0.000019550 15 1 0.000028838 -0.000000896 0.000019457 16 1 0.000029763 0.000022686 -0.000014959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123462 RMS 0.000041179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168124 RMS 0.000029787 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03096 0.00194 0.00573 0.00738 0.01045 Eigenvalues --- 0.01109 0.01239 0.01526 0.02294 0.02570 Eigenvalues --- 0.02676 0.02701 0.02809 0.02833 0.03106 Eigenvalues --- 0.04173 0.04587 0.05267 0.05328 0.05362 Eigenvalues --- 0.05990 0.06080 0.06698 0.06810 0.09781 Eigenvalues --- 0.12169 0.12369 0.17062 0.32738 0.33746 Eigenvalues --- 0.37573 0.37831 0.38518 0.38735 0.38790 Eigenvalues --- 0.38801 0.38819 0.38874 0.40184 0.42250 Eigenvalues --- 0.46011 0.54604 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D16 1 -0.51162 0.51158 -0.15660 0.15659 0.15658 D53 D24 D50 D40 D6 1 -0.15658 -0.11678 0.11670 0.11665 -0.11658 RFO step: Lambda0=1.322397053D-13 Lambda=-2.65554345D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121095 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00002 0.00000 -0.00025 -0.00025 2.63289 R2 4.16159 0.00017 0.00000 0.00785 0.00785 4.16943 R3 2.05417 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R4 2.05391 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R5 2.63315 -0.00002 0.00000 -0.00026 -0.00026 2.63289 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16159 0.00017 0.00000 0.00784 0.00784 4.16943 R8 2.05417 -0.00002 0.00000 -0.00008 -0.00008 2.05410 R9 2.05391 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R10 2.63315 -0.00002 0.00000 -0.00025 -0.00025 2.63289 R11 2.05391 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R12 2.05417 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R13 2.63315 -0.00002 0.00000 -0.00026 -0.00026 2.63289 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R16 2.05417 -0.00002 0.00000 -0.00008 -0.00008 2.05410 R17 4.20210 0.00005 0.00000 0.00414 0.00414 4.20624 R18 4.20213 0.00005 0.00000 0.00411 0.00411 4.20624 A1 1.80707 0.00003 0.00000 -0.00075 -0.00075 1.80632 A2 2.08954 -0.00001 0.00000 0.00023 0.00023 2.08978 A3 2.07538 0.00000 0.00000 0.00032 0.00032 2.07570 A4 1.77915 0.00002 0.00000 0.00000 0.00000 1.77915 A5 1.58067 -0.00003 0.00000 -0.00092 -0.00092 1.57976 A6 1.99688 0.00000 0.00000 0.00031 0.00031 1.99720 A7 2.13321 -0.00005 0.00000 0.00045 0.00045 2.13367 A8 2.04456 0.00002 0.00000 0.00010 0.00009 2.04466 A9 2.04456 0.00002 0.00000 0.00009 0.00009 2.04466 A10 1.80708 0.00003 0.00000 -0.00076 -0.00076 1.80632 A11 2.08954 -0.00002 0.00000 0.00024 0.00024 2.08978 A12 2.07539 0.00000 0.00000 0.00031 0.00031 2.07570 A13 1.77917 0.00002 0.00000 -0.00002 -0.00002 1.77915 A14 1.58065 -0.00003 0.00000 -0.00090 -0.00090 1.57976 A15 1.99688 0.00000 0.00000 0.00032 0.00032 1.99720 A16 1.80707 0.00003 0.00000 -0.00075 -0.00075 1.80632 A17 1.58068 -0.00003 0.00000 -0.00092 -0.00092 1.57976 A18 1.77914 0.00002 0.00000 0.00001 0.00001 1.77915 A19 2.07538 0.00000 0.00000 0.00032 0.00032 2.07570 A20 2.08955 -0.00001 0.00000 0.00023 0.00023 2.08978 A21 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A22 2.13321 -0.00005 0.00000 0.00046 0.00046 2.13367 A23 2.04456 0.00002 0.00000 0.00009 0.00009 2.04466 A24 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A25 1.80708 0.00003 0.00000 -0.00076 -0.00076 1.80632 A26 1.58065 -0.00003 0.00000 -0.00089 -0.00089 1.57976 A27 1.77918 0.00002 0.00000 -0.00003 -0.00003 1.77915 A28 2.07539 0.00000 0.00000 0.00031 0.00031 2.07570 A29 2.08954 -0.00002 0.00000 0.00024 0.00024 2.08978 A30 1.99688 0.00000 0.00000 0.00032 0.00032 1.99720 A31 1.56095 0.00003 0.00000 0.00089 0.00089 1.56184 A32 1.56092 0.00003 0.00000 0.00092 0.00092 1.56184 A33 1.56094 0.00003 0.00000 0.00090 0.00090 1.56184 A34 1.56092 0.00003 0.00000 0.00092 0.00092 1.56184 D1 -1.11925 0.00003 0.00000 -0.00131 -0.00131 -1.12056 D2 1.64390 0.00002 0.00000 0.00063 0.00063 1.64453 D3 -3.08250 -0.00001 0.00000 -0.00088 -0.00088 -3.08338 D4 -0.31935 -0.00002 0.00000 0.00106 0.00106 -0.31829 D5 0.59663 0.00002 0.00000 -0.00274 -0.00274 0.59389 D6 -2.92340 0.00000 0.00000 -0.00080 -0.00080 -2.92420 D7 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 2.09409 0.00000 0.00000 -0.00013 -0.00013 2.09396 D9 -2.17984 -0.00001 0.00000 -0.00001 -0.00001 -2.17985 D10 2.17999 0.00000 0.00000 -0.00014 -0.00014 2.17985 D11 -2.00919 0.00000 0.00000 -0.00019 -0.00019 -2.00938 D12 0.00007 0.00000 0.00000 -0.00008 -0.00008 0.00000 D13 -2.09393 0.00000 0.00000 -0.00004 -0.00004 -2.09397 D14 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D15 2.00934 0.00000 0.00000 0.00003 0.00003 2.00937 D16 -1.84722 -0.00002 0.00000 0.00138 0.00138 -1.84584 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 1.80454 0.00001 0.00000 -0.00035 -0.00035 1.80418 D19 1.11918 -0.00003 0.00000 0.00138 0.00138 1.12056 D20 3.08245 0.00001 0.00000 0.00094 0.00094 3.08338 D21 -0.59669 -0.00002 0.00000 0.00280 0.00280 -0.59389 D22 -1.64397 -0.00002 0.00000 -0.00055 -0.00055 -1.64453 D23 0.31929 0.00002 0.00000 -0.00100 -0.00100 0.31829 D24 2.92335 0.00000 0.00000 0.00086 0.00086 2.92421 D25 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D26 -2.09393 0.00000 0.00000 -0.00004 -0.00004 -2.09397 D27 2.17999 0.00000 0.00000 -0.00014 -0.00014 2.17985 D28 -2.17983 -0.00001 0.00000 -0.00002 -0.00002 -2.17985 D29 2.00935 0.00000 0.00000 0.00002 0.00002 2.00937 D30 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D31 2.09409 0.00000 0.00000 -0.00013 -0.00013 2.09396 D32 0.00008 0.00000 0.00000 -0.00009 -0.00009 0.00000 D33 -2.00919 0.00000 0.00000 -0.00019 -0.00019 -2.00938 D34 1.84714 0.00002 0.00000 -0.00130 -0.00130 1.84584 D35 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D36 -1.80462 -0.00001 0.00000 0.00045 0.00045 -1.80418 D37 -1.11925 0.00003 0.00000 -0.00131 -0.00131 -1.12056 D38 1.64390 0.00002 0.00000 0.00063 0.00063 1.64453 D39 0.59663 0.00002 0.00000 -0.00274 -0.00274 0.59389 D40 -2.92340 0.00000 0.00000 -0.00081 -0.00081 -2.92420 D41 -3.08249 -0.00001 0.00000 -0.00089 -0.00089 -3.08338 D42 -0.31934 -0.00002 0.00000 0.00105 0.00105 -0.31829 D43 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D44 -1.84723 -0.00002 0.00000 0.00139 0.00139 -1.84584 D45 1.80453 0.00001 0.00000 -0.00035 -0.00035 1.80418 D46 1.11918 -0.00003 0.00000 0.00138 0.00138 1.12056 D47 -0.59668 -0.00002 0.00000 0.00279 0.00279 -0.59389 D48 3.08246 0.00001 0.00000 0.00092 0.00092 3.08338 D49 -1.64397 -0.00002 0.00000 -0.00055 -0.00055 -1.64453 D50 2.92335 0.00000 0.00000 0.00085 0.00085 2.92421 D51 0.31930 0.00002 0.00000 -0.00101 -0.00101 0.31829 D52 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D53 1.84714 0.00002 0.00000 -0.00129 -0.00129 1.84584 D54 -1.80463 -0.00001 0.00000 0.00045 0.00045 -1.80418 D55 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D56 0.00008 0.00000 0.00000 -0.00009 -0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003931 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-1.327772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102916 1.220287 -0.176685 2 6 0 -1.428314 0.000315 0.412365 3 6 0 -1.103459 -1.219814 -0.176657 4 6 0 1.102910 -1.220308 -0.176660 5 6 0 1.428312 -0.000322 0.412356 6 6 0 1.103454 1.219793 -0.176696 7 1 0 -1.327547 2.147468 0.344281 8 1 0 -1.614048 0.000369 1.487576 9 1 0 1.614053 -0.000347 1.487566 10 1 0 1.113204 1.299450 -1.260577 11 1 0 1.328504 2.146876 0.344265 12 1 0 -1.112641 1.299952 -1.260566 13 1 0 -1.328507 -2.146884 0.344329 14 1 0 -1.113217 -1.299499 -1.260537 15 1 0 1.112628 -1.300003 -1.260539 16 1 0 1.327544 -2.147476 0.344329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.440101 1.393267 0.000000 4 C 3.289707 2.871231 2.206369 0.000000 5 C 2.871231 2.856626 2.871231 1.393267 0.000000 6 C 2.206370 2.871231 3.289703 2.440101 1.393267 7 H 1.086982 2.150594 3.414701 4.185740 3.494623 8 H 2.125846 1.091135 2.125846 3.411979 3.226771 9 H 3.411979 3.226771 3.411981 2.125846 1.091135 10 H 2.468254 3.308444 3.526354 2.743021 2.141823 11 H 2.653631 3.494625 4.185738 3.414701 2.150594 12 H 1.086848 2.141823 2.743022 3.526362 3.308447 13 H 3.414701 2.150594 1.086982 2.653631 3.494625 14 H 2.743020 2.141823 1.086848 2.468254 3.308444 15 H 3.526362 3.308447 2.468253 1.086848 2.141823 16 H 4.185740 3.494623 2.653632 1.086982 2.150594 6 7 8 9 10 6 C 0.000000 7 H 2.653632 0.000000 8 H 3.411981 2.449334 0.000000 9 H 2.125846 3.817489 3.228101 0.000000 10 H 1.086848 3.041705 4.083854 3.081009 0.000000 11 H 1.086982 2.656051 3.817494 2.449335 1.827568 12 H 2.468253 1.827568 3.081009 4.083855 2.225845 13 H 4.185739 4.294352 2.449335 3.817495 4.518284 14 H 3.526354 3.808275 3.081009 4.083854 3.422205 15 H 2.743022 4.518291 4.083855 3.081009 2.599452 16 H 3.414701 5.049361 3.817488 2.449334 3.808276 11 12 13 14 15 11 H 0.000000 12 H 3.041702 0.000000 13 H 5.049364 3.808276 0.000000 14 H 4.518284 2.599452 1.827568 0.000000 15 H 3.808276 3.422219 3.041701 2.225845 0.000000 16 H 4.294352 4.518291 2.656051 3.041706 1.827568 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 1.103190 1.220045 0.177082 2 6 0 1.428312 0.000000 -0.411968 3 6 0 1.103180 -1.220056 0.177054 4 6 0 -1.103189 -1.220049 0.177057 5 6 0 -1.428314 0.000011 -0.411959 6 6 0 -1.103179 1.220052 0.177093 7 1 0 1.328032 2.147175 -0.343884 8 1 0 1.614046 0.000011 -1.487179 9 1 0 -1.614055 0.000027 -1.487169 10 1 0 -1.112912 1.299711 1.260974 11 1 0 -1.328019 2.147186 -0.343868 12 1 0 1.112933 1.299708 1.260963 13 1 0 1.328017 -2.147177 -0.343932 14 1 0 1.112919 -1.299743 1.260934 15 1 0 -1.112925 -1.299742 1.260936 16 1 0 -1.328034 -2.147166 -0.343932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424314 3.5678106 2.2808217 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 225.1567145280 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: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 5 boat freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 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) = -234.543078824 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 -0.000005195 0.000000866 -0.000003192 2 6 -0.000007807 -0.000000157 0.000008686 3 6 -0.000005244 -0.000000859 -0.000003238 4 6 0.000005181 -0.000000844 -0.000003222 5 6 0.000007795 -0.000000082 0.000008697 6 6 0.000005275 0.000000828 -0.000003203 7 1 -0.000000058 -0.000006295 -0.000003184 8 1 0.000001544 0.000000015 -0.000009059 9 1 -0.000001547 0.000000025 -0.000009065 10 1 0.000001046 -0.000000546 0.000006551 11 1 0.000000024 -0.000006307 -0.000003165 12 1 -0.000001006 -0.000000571 0.000006549 13 1 -0.000000002 0.000006393 -0.000003184 14 1 -0.000001057 0.000000558 0.000006624 15 1 0.000001013 0.000000592 0.000006616 16 1 0.000000039 0.000006385 -0.000003212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009065 RMS 0.000004509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009196 RMS 0.000002908 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03096 0.00194 0.00573 0.00735 0.01045 Eigenvalues --- 0.01109 0.01239 0.01525 0.02294 0.02570 Eigenvalues --- 0.02676 0.02700 0.02809 0.02833 0.03106 Eigenvalues --- 0.04173 0.04587 0.05267 0.05328 0.05369 Eigenvalues --- 0.05990 0.06090 0.06725 0.06810 0.09781 Eigenvalues --- 0.12169 0.12369 0.17067 0.32738 0.33746 Eigenvalues --- 0.37573 0.37823 0.38518 0.38735 0.38788 Eigenvalues --- 0.38790 0.38819 0.38865 0.40184 0.42249 Eigenvalues --- 0.46011 0.54586 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D16 1 -0.51153 0.51151 -0.15668 0.15667 0.15667 D53 D24 D50 D40 D6 1 -0.15666 -0.11683 0.11675 0.11670 -0.11663 RFO step: Lambda0=5.898059818D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 -0.00002 -0.00002 2.63288 R2 4.16943 0.00001 0.00000 0.00035 0.00035 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00002 -0.00002 2.63288 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16943 0.00001 0.00000 0.00035 0.00035 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00002 -0.00002 2.63288 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00002 -0.00002 2.63288 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R17 4.20624 0.00000 0.00000 0.00015 0.00015 4.20639 R18 4.20624 0.00000 0.00000 0.00015 0.00015 4.20639 A1 1.80632 0.00000 0.00000 -0.00003 -0.00003 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A6 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A7 2.13367 -0.00001 0.00000 0.00000 0.00000 2.13367 A8 2.04466 0.00000 0.00000 0.00002 0.00002 2.04467 A9 2.04466 0.00000 0.00000 0.00002 0.00002 2.04467 A10 1.80632 0.00000 0.00000 -0.00003 -0.00003 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A15 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A16 1.80632 0.00000 0.00000 -0.00003 -0.00003 1.80630 A17 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A22 2.13367 -0.00001 0.00000 0.00000 0.00000 2.13367 A23 2.04466 0.00000 0.00000 0.00002 0.00002 2.04467 A24 2.04466 0.00000 0.00000 0.00002 0.00002 2.04467 A25 1.80632 0.00000 0.00000 -0.00003 -0.00003 1.80630 A26 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A31 1.56184 0.00000 0.00000 0.00005 0.00005 1.56188 A32 1.56184 0.00000 0.00000 0.00005 0.00005 1.56188 A33 1.56184 0.00000 0.00000 0.00005 0.00005 1.56188 A34 1.56184 0.00000 0.00000 0.00005 0.00005 1.56188 D1 -1.12056 0.00000 0.00000 -0.00006 -0.00006 -1.12062 D2 1.64453 0.00000 0.00000 0.00003 0.00003 1.64456 D3 -3.08338 0.00000 0.00000 -0.00004 -0.00004 -3.08342 D4 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 D5 0.59389 0.00000 0.00000 -0.00013 -0.00013 0.59376 D6 -2.92420 0.00000 0.00000 -0.00003 -0.00003 -2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D9 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D10 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D11 -2.00938 0.00000 0.00000 0.00000 0.00000 -2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09397 0.00000 0.00000 0.00001 0.00001 -2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D16 -1.84584 0.00000 0.00000 0.00006 0.00006 -1.84578 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80418 0.00000 0.00000 -0.00002 -0.00002 1.80416 D19 1.12056 0.00000 0.00000 0.00006 0.00006 1.12062 D20 3.08338 0.00000 0.00000 0.00004 0.00004 3.08342 D21 -0.59389 0.00000 0.00000 0.00013 0.00013 -0.59376 D22 -1.64453 0.00000 0.00000 -0.00004 -0.00004 -1.64456 D23 0.31829 0.00000 0.00000 -0.00006 -0.00006 0.31824 D24 2.92421 0.00000 0.00000 0.00003 0.00003 2.92424 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.09397 0.00000 0.00000 0.00001 0.00001 -2.09396 D27 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D28 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D29 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00938 0.00000 0.00000 0.00000 0.00000 -2.00938 D34 1.84584 0.00000 0.00000 -0.00006 -0.00006 1.84578 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80418 0.00000 0.00000 0.00002 0.00002 -1.80416 D37 -1.12056 0.00000 0.00000 -0.00006 -0.00006 -1.12062 D38 1.64453 0.00000 0.00000 0.00003 0.00003 1.64456 D39 0.59389 0.00000 0.00000 -0.00013 -0.00013 0.59376 D40 -2.92420 0.00000 0.00000 -0.00004 -0.00004 -2.92424 D41 -3.08338 0.00000 0.00000 -0.00004 -0.00004 -3.08342 D42 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.84584 0.00000 0.00000 0.00006 0.00006 -1.84578 D45 1.80418 0.00000 0.00000 -0.00003 -0.00003 1.80416 D46 1.12056 0.00000 0.00000 0.00006 0.00006 1.12062 D47 -0.59389 0.00000 0.00000 0.00013 0.00013 -0.59376 D48 3.08338 0.00000 0.00000 0.00004 0.00004 3.08342 D49 -1.64453 0.00000 0.00000 -0.00004 -0.00004 -1.64456 D50 2.92421 0.00000 0.00000 0.00003 0.00003 2.92424 D51 0.31829 0.00000 0.00000 -0.00006 -0.00006 0.31824 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.84584 0.00000 0.00000 -0.00006 -0.00006 1.84578 D54 -1.80418 0.00000 0.00000 0.00002 0.00002 -1.80416 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-3.516530D-09 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) 2.2064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2064 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -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) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2258 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2258 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4948 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7354 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9288 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9378 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5133 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2501 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1502 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1502 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4948 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7355 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9288 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9377 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5134 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.431 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4948 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5133 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9378 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9288 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7354 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.431 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2501 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1502 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1502 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4948 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5134 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9377 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9288 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7355 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.431 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4866 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4867 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4866 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4867 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.2034 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.2246 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6647 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.2367 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0275 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5446 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9751 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8964 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8959 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1288 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9755 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0002 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1283 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) -105.7587 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0001 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) 103.372 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 64.2036 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 176.6649 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) -34.0273 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -94.2243 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) 18.237 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) 167.5448 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) -119.9755 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) 124.8959 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) -124.8964 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) 115.1283 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0003 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 119.975 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) -0.0003 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) -115.1288 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) 105.759 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0001 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) -103.3717 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -64.2033 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) 94.2246 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) 34.0275 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) -167.5446 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -176.6647 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) -18.2367 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0001 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) -105.7587 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) 103.372 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 64.2036 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -34.0273 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 176.6649 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) -94.2244 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) 167.5448 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) 18.2369 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0001 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) 105.7589 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) -103.3717 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) -0.0002 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102916 1.220287 -0.176685 2 6 0 -1.428314 0.000315 0.412365 3 6 0 -1.103459 -1.219814 -0.176657 4 6 0 1.102910 -1.220308 -0.176660 5 6 0 1.428312 -0.000322 0.412356 6 6 0 1.103454 1.219793 -0.176696 7 1 0 -1.327547 2.147468 0.344281 8 1 0 -1.614048 0.000369 1.487576 9 1 0 1.614053 -0.000347 1.487566 10 1 0 1.113204 1.299450 -1.260577 11 1 0 1.328504 2.146876 0.344265 12 1 0 -1.112641 1.299952 -1.260566 13 1 0 -1.328507 -2.146884 0.344329 14 1 0 -1.113217 -1.299499 -1.260537 15 1 0 1.112628 -1.300003 -1.260539 16 1 0 1.327544 -2.147476 0.344329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.440101 1.393267 0.000000 4 C 3.289707 2.871231 2.206369 0.000000 5 C 2.871231 2.856626 2.871231 1.393267 0.000000 6 C 2.206370 2.871231 3.289703 2.440101 1.393267 7 H 1.086982 2.150594 3.414701 4.185740 3.494623 8 H 2.125846 1.091135 2.125846 3.411979 3.226771 9 H 3.411979 3.226771 3.411981 2.125846 1.091135 10 H 2.468254 3.308444 3.526354 2.743021 2.141823 11 H 2.653631 3.494625 4.185738 3.414701 2.150594 12 H 1.086848 2.141823 2.743022 3.526362 3.308447 13 H 3.414701 2.150594 1.086982 2.653631 3.494625 14 H 2.743020 2.141823 1.086848 2.468254 3.308444 15 H 3.526362 3.308447 2.468253 1.086848 2.141823 16 H 4.185740 3.494623 2.653632 1.086982 2.150594 6 7 8 9 10 6 C 0.000000 7 H 2.653632 0.000000 8 H 3.411981 2.449334 0.000000 9 H 2.125846 3.817489 3.228101 0.000000 10 H 1.086848 3.041705 4.083854 3.081009 0.000000 11 H 1.086982 2.656051 3.817494 2.449335 1.827568 12 H 2.468253 1.827568 3.081009 4.083855 2.225845 13 H 4.185739 4.294352 2.449335 3.817495 4.518284 14 H 3.526354 3.808275 3.081009 4.083854 3.422205 15 H 2.743022 4.518291 4.083855 3.081009 2.599452 16 H 3.414701 5.049361 3.817488 2.449334 3.808276 11 12 13 14 15 11 H 0.000000 12 H 3.041702 0.000000 13 H 5.049364 3.808276 0.000000 14 H 4.518284 2.599452 1.827568 0.000000 15 H 3.808276 3.422219 3.041701 2.225845 0.000000 16 H 4.294352 4.518291 2.656051 3.041706 1.827568 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 1.103190 1.220045 0.177082 2 6 0 1.428312 0.000000 -0.411968 3 6 0 1.103180 -1.220056 0.177054 4 6 0 -1.103189 -1.220049 0.177057 5 6 0 -1.428314 0.000011 -0.411959 6 6 0 -1.103179 1.220052 0.177093 7 1 0 1.328032 2.147175 -0.343884 8 1 0 1.614046 0.000011 -1.487179 9 1 0 -1.614055 0.000027 -1.487169 10 1 0 -1.112912 1.299711 1.260974 11 1 0 -1.328019 2.147186 -0.343868 12 1 0 1.112933 1.299708 1.260963 13 1 0 1.328017 -2.147177 -0.343932 14 1 0 1.112919 -1.299743 1.260934 15 1 0 -1.112925 -1.299742 1.260936 16 1 0 -1.328034 -2.147166 -0.343932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424314 3.5678106 2.2808217 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79551 -0.75756 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22866 -0.21274 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26872 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55121 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67152 0.70491 0.72812 Alpha virt. eigenvalues -- 0.78198 0.79569 0.83972 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89974 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98044 1.01381 1.09319 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21896 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53117 1.53265 1.60725 1.64537 Alpha virt. eigenvalues -- 1.73585 1.78178 1.81237 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05794 2.06427 Alpha virt. eigenvalues -- 2.07104 2.13716 2.17969 2.25918 2.25971 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35461 2.50895 2.51905 Alpha virt. eigenvalues -- 2.56673 2.58130 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89318 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092711 0.566535 -0.042806 -0.021214 -0.023335 0.107700 2 C 0.566535 4.723845 0.566535 -0.023335 -0.041589 -0.023335 3 C -0.042806 0.566535 5.092710 0.107700 -0.023335 -0.021214 4 C -0.021214 -0.023335 0.107700 5.092710 0.566535 -0.042806 5 C -0.023335 -0.041589 -0.023335 0.566535 4.723845 0.566535 6 C 0.107700 -0.023335 -0.021214 -0.042806 0.566535 5.092711 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054234 0.377118 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054234 0.377118 -0.054234 10 H -0.013115 -0.001340 0.001184 -0.008942 -0.035405 0.370460 11 H -0.007200 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008942 0.001184 -0.001340 -0.013115 13 H 0.005211 -0.025870 0.364840 -0.007200 0.000374 0.000207 14 H -0.008942 -0.035405 0.370460 -0.013115 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013115 0.370460 -0.035405 -0.008942 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054234 0.000339 -0.013115 -0.007200 0.370460 2 C -0.025870 0.377118 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054234 0.000339 0.001184 0.000207 -0.008942 4 C 0.000207 0.000339 -0.054234 -0.008942 0.005211 0.001184 5 C 0.000374 -0.001130 0.377118 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054234 0.370460 0.364840 -0.013115 7 H 0.567511 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617627 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617627 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575630 -0.041528 -0.003861 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003861 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008942 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013115 -0.007199 4 C -0.007200 -0.013115 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008942 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567511 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003861 0.000862 15 H 0.000862 -0.003861 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567511 Mulliken charges: 1 1 C -0.338341 2 C -0.020160 3 C -0.338340 4 C -0.338341 5 C -0.020160 6 C -0.338341 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145584 11 H 0.144314 12 H 0.145584 13 H 0.144314 14 H 0.145584 15 H 0.145584 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048444 2 C 0.096887 3 C -0.048443 4 C -0.048443 5 C 0.096886 6 C -0.048444 Electronic spatial extent (au): = 605.4478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4903 YY= -35.5682 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6005 YY= 2.3216 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2120 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5225 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0519 YYYY= -319.0640 ZZZZ= -94.8461 XXXY= 0.0002 XXXZ= 0.0006 YYYX= 0.0000 YYYZ= -0.0014 ZZZX= 0.0004 ZZZY= -0.0015 XXYY= -119.4641 XXZZ= -79.0089 YYZZ= -70.2700 XXYZ= -0.0005 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.251567145280D+02 E-N=-9.924608158769D+02 KE= 2.321694260869D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RB3LYP|6-31G(d)|C6H10|RW1813|12-Dec -2015|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine||Title Card Required||0,1|C,-1.102915809,1.22028650 48,-0.1766853186|C,-1.4283139148,0.0003153778,0.4123651022|C,-1.103459 4994,-1.2198142312,-0.1766572259|C,1.1029097965,-1.2203082607,-0.17666 04273|C,1.4283118056,-0.0003216319,0.4123559275|C,1.1034536831,1.21979 26784,-0.1766959791|H,-1.327546878,2.147467758,0.3442814265|H,-1.61404 80773,0.0003690832,1.4875764016|H,1.6140528549,-0.0003474116,1.4875660 528|H,1.11320412,1.2994496723,-1.2605774136|H,1.3285039904,2.146875562 2,0.3442648861|H,-1.1126406545,1.2999524024,-1.2605663108|H,-1.3285066 861,-2.1468837832,0.3443287953|H,-1.1132167493,-1.2994991225,-1.260536 608|H,1.1126277523,-1.3000026664,-1.2605394361|H,1.3275442656,-2.14747 59316,0.3443291273||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430788 |RMSD=8.692e-009|RMSF=4.509e-006|Dipole=-0.0000002,-0.0000028,-0.02407 15|Quadrupole=-3.4203757,1.7260714,1.6943043,0.0011498,0.0000163,-0.00 00001|PG=C01 [X(C6H10)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 4 minutes 22.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 20:13:49 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 5 boat freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.102915809,1.2202865048,-0.1766853186 C,0,-1.4283139148,0.0003153778,0.4123651022 C,0,-1.1034594994,-1.2198142312,-0.1766572259 C,0,1.1029097965,-1.2203082607,-0.1766604273 C,0,1.4283118056,-0.0003216319,0.4123559275 C,0,1.1034536831,1.2197926784,-0.1766959791 H,0,-1.327546878,2.147467758,0.3442814265 H,0,-1.6140480773,0.0003690832,1.4875764016 H,0,1.6140528549,-0.0003474116,1.4875660528 H,0,1.11320412,1.2994496723,-1.2605774136 H,0,1.3285039904,2.1468755622,0.3442648861 H,0,-1.1126406545,1.2999524024,-1.2605663108 H,0,-1.3285066861,-2.1468837832,0.3443287953 H,0,-1.1132167493,-1.2994991225,-1.260536608 H,0,1.1126277523,-1.3000026664,-1.2605394361 H,0,1.3275442656,-2.1474759316,0.3443291273 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) 2.2064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2064 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 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) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2258 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2258 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4948 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7354 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9288 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9378 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5133 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.431 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2501 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1502 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1502 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4948 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7355 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9288 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9377 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5134 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.431 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4948 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5133 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9378 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9288 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7354 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.431 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2501 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1502 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1502 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4948 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5134 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9377 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9288 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7355 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.431 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4866 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4867 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4866 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4867 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.2034 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 94.2246 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.6647 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -18.2367 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.0275 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -167.5446 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 119.9751 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.8964 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.8959 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.1288 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -119.9755 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0002 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.1283 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) -105.7587 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) 103.372 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 64.2036 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) 176.6649 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) -34.0273 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -94.2243 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) 18.237 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) 167.5448 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) -119.9755 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) 124.8959 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) -124.8964 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) 115.1283 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) -0.0003 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 119.975 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) -0.0003 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) -115.1288 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) 105.759 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) -103.3717 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -64.2033 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) 94.2246 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) 34.0275 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) -167.5446 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -176.6647 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) -18.2367 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0001 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) -105.7587 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) 103.372 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 64.2036 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -34.0273 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 176.6649 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) -94.2244 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) 167.5448 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) 18.2369 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0001 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) 105.7589 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) -103.3717 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) -0.0002 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) -0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102916 1.220287 -0.176685 2 6 0 -1.428314 0.000315 0.412365 3 6 0 -1.103459 -1.219814 -0.176657 4 6 0 1.102910 -1.220308 -0.176660 5 6 0 1.428312 -0.000322 0.412356 6 6 0 1.103454 1.219793 -0.176696 7 1 0 -1.327547 2.147468 0.344281 8 1 0 -1.614048 0.000369 1.487576 9 1 0 1.614053 -0.000347 1.487566 10 1 0 1.113204 1.299450 -1.260577 11 1 0 1.328504 2.146876 0.344265 12 1 0 -1.112641 1.299952 -1.260566 13 1 0 -1.328507 -2.146884 0.344329 14 1 0 -1.113217 -1.299499 -1.260537 15 1 0 1.112628 -1.300003 -1.260539 16 1 0 1.327544 -2.147476 0.344329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.440101 1.393267 0.000000 4 C 3.289707 2.871231 2.206369 0.000000 5 C 2.871231 2.856626 2.871231 1.393267 0.000000 6 C 2.206370 2.871231 3.289703 2.440101 1.393267 7 H 1.086982 2.150594 3.414701 4.185740 3.494623 8 H 2.125846 1.091135 2.125846 3.411979 3.226771 9 H 3.411979 3.226771 3.411981 2.125846 1.091135 10 H 2.468254 3.308444 3.526354 2.743021 2.141823 11 H 2.653631 3.494625 4.185738 3.414701 2.150594 12 H 1.086848 2.141823 2.743022 3.526362 3.308447 13 H 3.414701 2.150594 1.086982 2.653631 3.494625 14 H 2.743020 2.141823 1.086848 2.468254 3.308444 15 H 3.526362 3.308447 2.468253 1.086848 2.141823 16 H 4.185740 3.494623 2.653632 1.086982 2.150594 6 7 8 9 10 6 C 0.000000 7 H 2.653632 0.000000 8 H 3.411981 2.449334 0.000000 9 H 2.125846 3.817489 3.228101 0.000000 10 H 1.086848 3.041705 4.083854 3.081009 0.000000 11 H 1.086982 2.656051 3.817494 2.449335 1.827568 12 H 2.468253 1.827568 3.081009 4.083855 2.225845 13 H 4.185739 4.294352 2.449335 3.817495 4.518284 14 H 3.526354 3.808275 3.081009 4.083854 3.422205 15 H 2.743022 4.518291 4.083855 3.081009 2.599452 16 H 3.414701 5.049361 3.817488 2.449334 3.808276 11 12 13 14 15 11 H 0.000000 12 H 3.041702 0.000000 13 H 5.049364 3.808276 0.000000 14 H 4.518284 2.599452 1.827568 0.000000 15 H 3.808276 3.422219 3.041701 2.225845 0.000000 16 H 4.294352 4.518291 2.656051 3.041706 1.827568 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 1.103190 1.220045 0.177082 2 6 0 1.428312 0.000000 -0.411968 3 6 0 1.103180 -1.220056 0.177054 4 6 0 -1.103189 -1.220049 0.177057 5 6 0 -1.428314 0.000011 -0.411959 6 6 0 -1.103179 1.220052 0.177093 7 1 0 1.328032 2.147175 -0.343884 8 1 0 1.614046 0.000011 -1.487179 9 1 0 -1.614055 0.000027 -1.487169 10 1 0 -1.112912 1.299711 1.260974 11 1 0 -1.328019 2.147186 -0.343868 12 1 0 1.112933 1.299708 1.260963 13 1 0 1.328017 -2.147177 -0.343932 14 1 0 1.112919 -1.299743 1.260934 15 1 0 -1.112925 -1.299742 1.260936 16 1 0 -1.328034 -2.147166 -0.343932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424314 3.5678106 2.2808217 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 225.1567145280 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: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\11-12\attempt 5 boat freq.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) = -234.543078824 A.U. after 2 cycles NFock= 2 Conv=0.80D-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 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-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= 7.75D-08 6.27D-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= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.66 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79551 -0.75756 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22866 -0.21274 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26872 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55121 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67152 0.70491 0.72812 Alpha virt. eigenvalues -- 0.78198 0.79569 0.83972 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89974 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98044 1.01381 1.09319 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21896 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53117 1.53265 1.60725 1.64537 Alpha virt. eigenvalues -- 1.73585 1.78178 1.81237 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05794 2.06427 Alpha virt. eigenvalues -- 2.07104 2.13716 2.17969 2.25918 2.25971 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35461 2.50895 2.51905 Alpha virt. eigenvalues -- 2.56673 2.58130 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89318 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092711 0.566535 -0.042806 -0.021214 -0.023335 0.107700 2 C 0.566535 4.723845 0.566535 -0.023335 -0.041589 -0.023335 3 C -0.042806 0.566535 5.092710 0.107700 -0.023335 -0.021214 4 C -0.021214 -0.023335 0.107700 5.092711 0.566535 -0.042806 5 C -0.023335 -0.041589 -0.023335 0.566535 4.723845 0.566535 6 C 0.107700 -0.023335 -0.021214 -0.042806 0.566535 5.092710 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054234 0.377118 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054234 0.377118 -0.054234 10 H -0.013115 -0.001340 0.001184 -0.008942 -0.035405 0.370460 11 H -0.007200 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008942 0.001184 -0.001340 -0.013115 13 H 0.005211 -0.025870 0.364840 -0.007200 0.000374 0.000207 14 H -0.008942 -0.035405 0.370460 -0.013115 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013115 0.370460 -0.035405 -0.008942 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054234 0.000339 -0.013115 -0.007200 0.370460 2 C -0.025870 0.377118 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054234 0.000339 0.001184 0.000207 -0.008942 4 C 0.000207 0.000339 -0.054234 -0.008942 0.005211 0.001184 5 C 0.000374 -0.001130 0.377118 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054234 0.370460 0.364840 -0.013115 7 H 0.567511 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617627 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617627 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575630 -0.041528 -0.003861 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003861 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008942 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013115 -0.007199 4 C -0.007200 -0.013115 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008942 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567511 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003861 0.000862 15 H 0.000862 -0.003861 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567511 Mulliken charges: 1 1 C -0.338341 2 C -0.020160 3 C -0.338341 4 C -0.338341 5 C -0.020160 6 C -0.338341 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145584 11 H 0.144314 12 H 0.145584 13 H 0.144314 14 H 0.145584 15 H 0.145584 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048443 2 C 0.096886 3 C -0.048443 4 C -0.048443 5 C 0.096886 6 C -0.048443 APT charges: 1 1 C 0.081413 2 C -0.122224 3 C 0.081414 4 C 0.081414 5 C -0.122224 6 C 0.081414 7 H -0.008535 8 H 0.004252 9 H 0.004252 10 H -0.013893 11 H -0.008535 12 H -0.013893 13 H -0.008535 14 H -0.013893 15 H -0.013893 16 H -0.008535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058986 2 C -0.117971 3 C 0.058986 4 C 0.058986 5 C -0.117971 6 C 0.058986 Electronic spatial extent (au): = 605.4478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4903 YY= -35.5682 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6005 YY= 2.3216 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2120 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5225 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0520 YYYY= -319.0640 ZZZZ= -94.8461 XXXY= 0.0002 XXXZ= 0.0006 YYYX= 0.0000 YYYZ= -0.0014 ZZZX= 0.0004 ZZZY= -0.0015 XXYY= -119.4641 XXZZ= -79.0089 YYZZ= -70.2700 XXYZ= -0.0005 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.251567145280D+02 E-N=-9.924608152084D+02 KE= 2.321694259327D+02 Exact polarizability: 72.787 0.000 80.952 0.000 0.000 55.246 Approx polarizability: 124.870 0.000 140.133 0.000 0.001 81.679 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 --- -532.1937 -11.2422 -0.0005 -0.0004 -0.0003 2.2326 Low frequencies --- 7.7508 133.9004 260.0259 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5947434 1.2032370 0.5232235 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 -- -532.1937 133.9004 260.0259 Red. masses -- 9.1925 2.2395 6.7955 Frc consts -- 1.5340 0.0237 0.2707 IR Inten -- 0.3284 0.0000 0.2926 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 -0.01 9 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 -0.04 -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 -0.04 -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 -0.04 0.02 0.11 -0.22 -0.17 0.14 0.02 0.01 15 1 -0.15 -0.04 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 -- 339.0126 382.9715 400.7553 Red. masses -- 4.4924 2.0922 2.0882 Frc consts -- 0.3042 0.1808 0.1976 IR Inten -- 0.0000 5.5584 0.1581 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.05 0.08 0.01 0.09 -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 0.09 -0.04 -0.04 -0.05 4 6 -0.21 -0.16 0.05 0.08 0.01 -0.09 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 -0.09 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 -- 403.3030 436.5650 747.0043 Red. masses -- 1.7300 1.8299 1.4155 Frc consts -- 0.1658 0.2055 0.4654 IR Inten -- 2.7557 0.0485 0.0120 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 0.07 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 -- 767.7975 783.9334 833.6586 Red. masses -- 1.4568 1.1048 1.0999 Frc consts -- 0.5060 0.4000 0.4504 IR Inten -- 39.9779 2.2729 22.7150 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 -0.20 0.37 0.06 0.01 14 1 0.14 -0.03 0.02 0.28 -0.19 0.03 0.32 -0.06 0.02 15 1 0.14 0.03 -0.02 -0.28 -0.19 0.03 -0.32 -0.06 0.02 16 1 -0.39 0.01 0.06 0.30 0.07 -0.20 -0.37 0.06 0.01 13 14 15 A A A Frequencies -- 864.3036 961.6188 981.5197 Red. masses -- 1.1931 1.0613 1.2479 Frc consts -- 0.5251 0.5782 0.7083 IR Inten -- 0.0000 0.0000 2.4839 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 -0.17 -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 0.17 0.05 -0.22 0.28 0.01 0.27 -0.03 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 0.17 -0.05 0.22 0.28 -0.01 0.27 0.03 0.00 15 1 -0.29 -0.17 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 -- 991.1561 1013.1937 1020.9435 Red. masses -- 1.0817 1.3831 1.2404 Frc consts -- 0.6261 0.8366 0.7618 IR Inten -- 0.0904 0.2620 0.0000 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 -0.37 0.15 0.03 0.33 -0.06 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 -0.25 -0.01 -0.01 0.36 0.01 -0.01 11 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.06 -0.03 12 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 13 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -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 -0.33 0.06 0.03 19 20 21 A A A Frequencies -- 1037.5942 1039.9166 1079.9795 Red. masses -- 1.4054 1.4104 1.3605 Frc consts -- 0.8914 0.8986 0.9349 IR Inten -- 0.1327 42.6185 0.0439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.02 0.00 -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 0.00 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 0.16 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 0.16 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 -0.16 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 0.20 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 -- 1080.9810 1284.7964 1287.3439 Red. masses -- 1.3338 1.3791 2.1691 Frc consts -- 0.9183 1.3412 2.1180 IR Inten -- 7.0969 0.8800 0.2188 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 0.04 -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 -0.04 -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 -0.04 -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 -0.37 -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 -- 1294.3147 1304.3715 1447.5826 Red. masses -- 2.0119 1.2588 1.3221 Frc consts -- 1.9858 1.2618 1.6324 IR Inten -- 0.5649 0.0000 4.0076 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.09 0.02 -0.04 -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 0.04 0.05 0.01 -0.01 0.03 7 1 -0.09 0.04 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 0.04 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 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 15 1 -0.16 0.41 -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 -- 1459.3683 1543.2039 1557.0640 Red. masses -- 1.1887 1.3402 1.2930 Frc consts -- 1.4916 1.8804 1.8469 IR Inten -- 0.0000 0.3481 5.4730 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 0.15 0.33 -0.02 0.15 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 -0.15 -0.33 0.02 0.15 0.33 12 1 0.05 0.28 -0.03 0.05 0.31 -0.07 0.07 0.31 -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 0.15 -0.33 0.02 -0.15 0.33 31 32 33 A A A Frequencies -- 1574.8603 1638.6019 3133.6450 Red. masses -- 1.8746 3.4676 1.0846 Frc consts -- 2.7393 5.4857 6.2748 IR Inten -- 0.1990 0.0000 8.7251 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 0.67 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 -- 3136.9854 3147.4175 3151.5394 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2946 6.1763 6.2106 IR Inten -- 33.3183 0.0000 10.5798 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 -0.26 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 0.26 -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 0.25 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 -0.39 0.01 -0.02 0.39 16 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 -0.06 -0.25 -0.15 37 38 39 A A A Frequencies -- 3156.5624 3162.3016 3225.7554 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1948 6.2429 6.8455 IR Inten -- 31.5306 5.2803 0.0000 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 0.33 -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 0.02 0.31 11 1 0.07 -0.29 0.17 -0.06 0.28 -0.17 0.08 -0.33 0.19 12 1 0.00 -0.02 -0.37 -0.01 0.02 0.36 0.00 -0.02 -0.31 13 1 0.07 -0.29 -0.17 0.06 -0.28 -0.17 -0.08 0.33 0.19 14 1 0.00 -0.02 0.37 -0.01 -0.02 0.36 0.00 -0.02 0.31 15 1 0.00 -0.02 0.37 0.01 -0.02 0.36 0.00 0.02 -0.31 16 1 -0.07 -0.29 -0.17 -0.06 -0.28 -0.17 -0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3226.8909 3236.8869 3240.6917 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8444 6.8824 6.8952 IR Inten -- 1.1628 14.5340 48.3825 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 -0.33 0.18 -0.07 -0.31 0.17 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 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -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 -- 406.25078 505.83997 791.26800 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17123 0.10946 Rotational constants (GHZ): 4.44243 3.56781 2.28082 1 imaginary frequencies ignored. Zero-point vibrational energy 369468.5 (Joules/Mol) 88.30510 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.65 374.12 487.76 551.01 576.60 (Kelvin) 580.26 628.12 1074.77 1104.69 1127.90 1199.45 1243.54 1383.55 1412.19 1426.05 1457.76 1468.91 1492.86 1496.21 1553.85 1555.29 1848.53 1852.20 1862.23 1876.70 2082.75 2099.70 2220.32 2240.27 2265.87 2357.58 4508.61 4513.42 4528.43 4534.36 4541.58 4549.84 4641.14 4642.77 4657.15 4662.63 Zero-point correction= 0.140723 (Hartree/Particle) Thermal correction to Energy= 0.147067 Thermal correction to Enthalpy= 0.148011 Thermal correction to Gibbs Free Energy= 0.111299 Sum of electronic and zero-point Energies= -234.402356 Sum of electronic and thermal Energies= -234.396012 Sum of electronic and thermal Enthalpies= -234.395068 Sum of electronic and thermal Free Energies= -234.431780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.286 24.530 77.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.508 18.568 11.548 Vibration 1 0.613 1.919 2.889 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.027 Vibration 5 0.767 1.468 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.639903D-51 -51.193886 -117.878279 Total V=0 0.342079D+14 13.534126 31.163477 Vib (Bot) 0.151672D-63 -63.819095 -146.948898 Vib (Bot) 1 0.152101D+01 0.182131 0.419371 Vib (Bot) 2 0.746961D+00 -0.126702 -0.291742 Vib (Bot) 3 0.548065D+00 -0.261168 -0.601362 Vib (Bot) 4 0.471129D+00 -0.326860 -0.752623 Vib (Bot) 5 0.444505D+00 -0.352123 -0.810793 Vib (Bot) 6 0.440871D+00 -0.355689 -0.819004 Vib (Bot) 7 0.397061D+00 -0.401143 -0.923666 Vib (V=0) 0.810806D+01 0.908917 2.092858 Vib (V=0) 1 0.210108D+01 0.322443 0.742451 Vib (V=0) 2 0.139886D+01 0.145775 0.335658 Vib (V=0) 3 0.124187D+01 0.094077 0.216620 Vib (V=0) 4 0.118700D+01 0.074449 0.171425 Vib (V=0) 5 0.116902D+01 0.067821 0.156164 Vib (V=0) 6 0.116661D+01 0.066925 0.154101 Vib (V=0) 7 0.113848D+01 0.056326 0.129694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144348D+06 5.159412 11.879985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005189 0.000000864 -0.000003185 2 6 -0.000007805 -0.000000065 0.000008679 3 6 -0.000005242 -0.000000871 -0.000003243 4 6 0.000005177 -0.000000858 -0.000003228 5 6 0.000007794 0.000000009 0.000008691 6 6 0.000005267 0.000000828 -0.000003197 7 1 -0.000000053 -0.000006327 -0.000003199 8 1 0.000001542 0.000000001 -0.000009057 9 1 -0.000001546 0.000000011 -0.000009062 10 1 0.000001047 -0.000000553 0.000006573 11 1 0.000000019 -0.000006337 -0.000003179 12 1 -0.000001006 -0.000000578 0.000006571 13 1 -0.000000009 0.000006371 -0.000003175 14 1 -0.000001057 0.000000553 0.000006610 15 1 0.000001013 0.000000587 0.000006602 16 1 0.000000046 0.000006364 -0.000003203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009062 RMS 0.000004509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009193 RMS 0.000002908 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03063 0.00177 0.00550 0.00694 0.00939 Eigenvalues --- 0.01015 0.01238 0.01504 0.02161 0.02420 Eigenvalues --- 0.02445 0.02533 0.02640 0.02648 0.02871 Eigenvalues --- 0.04081 0.04517 0.05142 0.05195 0.05269 Eigenvalues --- 0.05794 0.05837 0.06274 0.06326 0.09630 Eigenvalues --- 0.12028 0.12220 0.16251 0.30644 0.31624 Eigenvalues --- 0.34557 0.34897 0.35760 0.35972 0.35984 Eigenvalues --- 0.36067 0.36099 0.36356 0.37265 0.39950 Eigenvalues --- 0.42932 0.51418 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D16 D34 1 -0.51647 0.51647 -0.15724 0.15724 0.15724 D44 D40 D6 D50 D24 1 -0.15723 0.11613 -0.11613 0.11613 -0.11613 Angle between quadratic step and forces= 68.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 -0.00002 -0.00002 2.63288 R2 4.16943 0.00001 0.00000 0.00035 0.00035 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00002 -0.00002 2.63288 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16943 0.00001 0.00000 0.00035 0.00035 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00002 -0.00002 2.63288 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00002 -0.00002 2.63288 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R17 4.20624 0.00000 0.00000 0.00015 0.00015 4.20638 R18 4.20624 0.00000 0.00000 0.00015 0.00015 4.20638 A1 1.80632 0.00000 0.00000 -0.00003 -0.00003 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A6 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A7 2.13367 -0.00001 0.00000 0.00000 0.00000 2.13366 A8 2.04466 0.00000 0.00000 0.00002 0.00002 2.04467 A9 2.04466 0.00000 0.00000 0.00002 0.00002 2.04467 A10 1.80632 0.00000 0.00000 -0.00003 -0.00003 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A15 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A16 1.80632 0.00000 0.00000 -0.00003 -0.00003 1.80630 A17 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A22 2.13367 -0.00001 0.00000 0.00000 0.00000 2.13366 A23 2.04466 0.00000 0.00000 0.00002 0.00002 2.04467 A24 2.04466 0.00000 0.00000 0.00002 0.00002 2.04467 A25 1.80632 0.00000 0.00000 -0.00003 -0.00003 1.80630 A26 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A31 1.56184 0.00000 0.00000 0.00005 0.00005 1.56189 A32 1.56184 0.00000 0.00000 0.00005 0.00005 1.56189 A33 1.56184 0.00000 0.00000 0.00005 0.00005 1.56189 A34 1.56184 0.00000 0.00000 0.00005 0.00005 1.56189 D1 -1.12056 0.00000 0.00000 -0.00006 -0.00006 -1.12062 D2 1.64453 0.00000 0.00000 0.00003 0.00003 1.64456 D3 -3.08338 0.00000 0.00000 -0.00004 -0.00004 -3.08342 D4 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 D5 0.59389 0.00000 0.00000 -0.00013 -0.00013 0.59376 D6 -2.92420 0.00000 0.00000 -0.00003 -0.00003 -2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D9 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D10 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D11 -2.00938 0.00000 0.00000 0.00000 0.00000 -2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09397 0.00000 0.00000 0.00001 0.00001 -2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D16 -1.84584 0.00000 0.00000 0.00005 0.00005 -1.84578 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80418 0.00000 0.00000 -0.00003 -0.00003 1.80416 D19 1.12056 0.00000 0.00000 0.00005 0.00005 1.12062 D20 3.08338 0.00000 0.00000 0.00004 0.00004 3.08342 D21 -0.59389 0.00000 0.00000 0.00012 0.00012 -0.59376 D22 -1.64453 0.00000 0.00000 -0.00004 -0.00004 -1.64456 D23 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D24 2.92421 0.00000 0.00000 0.00003 0.00003 2.92424 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.09397 0.00000 0.00000 0.00001 0.00001 -2.09396 D27 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D28 -2.17985 0.00000 0.00000 0.00001 0.00001 -2.17985 D29 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00938 0.00000 0.00000 0.00000 0.00000 -2.00938 D34 1.84584 0.00000 0.00000 -0.00006 -0.00006 1.84578 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80418 0.00000 0.00000 0.00002 0.00002 -1.80416 D37 -1.12056 0.00000 0.00000 -0.00006 -0.00006 -1.12062 D38 1.64453 0.00000 0.00000 0.00003 0.00003 1.64456 D39 0.59389 0.00000 0.00000 -0.00013 -0.00013 0.59376 D40 -2.92420 0.00000 0.00000 -0.00003 -0.00003 -2.92424 D41 -3.08338 0.00000 0.00000 -0.00004 -0.00004 -3.08342 D42 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.84584 0.00000 0.00000 0.00005 0.00005 -1.84578 D45 1.80418 0.00000 0.00000 -0.00003 -0.00003 1.80416 D46 1.12056 0.00000 0.00000 0.00006 0.00006 1.12062 D47 -0.59389 0.00000 0.00000 0.00013 0.00013 -0.59376 D48 3.08338 0.00000 0.00000 0.00004 0.00004 3.08342 D49 -1.64453 0.00000 0.00000 -0.00004 -0.00004 -1.64456 D50 2.92421 0.00000 0.00000 0.00003 0.00003 2.92424 D51 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.84584 0.00000 0.00000 -0.00006 -0.00006 1.84578 D54 -1.80418 0.00000 0.00000 0.00002 0.00002 -1.80416 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-3.585159D-09 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) 2.2064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2064 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -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) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2258 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2258 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4948 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7354 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9288 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9378 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5133 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2501 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1502 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1502 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4948 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7355 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9288 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9377 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5134 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.431 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4948 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5133 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9378 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9288 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7354 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.431 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2501 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1502 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1502 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4948 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5134 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9377 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9288 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7355 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.431 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4866 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4867 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4866 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4867 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.2034 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.2246 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6647 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.2367 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0275 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5446 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9751 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8964 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8959 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1288 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9755 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0002 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1283 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) -105.7587 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0001 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) 103.372 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 64.2036 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 176.6649 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) -34.0273 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -94.2243 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) 18.237 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) 167.5448 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) -119.9755 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) 124.8959 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) -124.8964 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) 115.1283 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0003 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 119.975 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) -0.0003 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) -115.1288 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) 105.759 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0001 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) -103.3717 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -64.2033 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) 94.2246 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) 34.0275 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) -167.5446 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -176.6647 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) -18.2367 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0001 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) -105.7587 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) 103.372 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 64.2036 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -34.0273 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 176.6649 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) -94.2244 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) 167.5448 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) 18.2369 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0001 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) 105.7589 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) -103.3717 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) -0.0002 -DE/DX = 0.0 ! ! 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SMITH Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 20:16:50 2015.