Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7600. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-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=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.03163 2.148 0.00222 H 0.06197 3.12257 0.45642 C 1.24056 1.52449 -0.2767 H 2.17725 1.99404 -0.0491 H 1.27165 0.55122 -0.72971 C -1.21388 1.59617 -0.26664 H -1.30541 0.62648 -0.71915 H -2.11968 2.11951 -0.0315 C -0.0255 -1.10226 0.1854 H -0.05584 -2.07682 -0.26881 C -1.23443 -0.47875 0.46431 H -1.2626 0.493 0.91664 H -2.17404 -0.94678 0.23739 C 1.22001 -0.55043 0.45425 H 1.31154 0.41926 0.90677 H 2.12581 -1.07377 0.21911 Add virtual bond connecting atoms C11 and H7 Dist= 3.06D+00. Add virtual bond connecting atoms H12 and C6 Dist= 3.06D+00. Add virtual bond connecting atoms H12 and H7 Dist= 3.10D+00. Add virtual bond connecting atoms C14 and H5 Dist= 3.06D+00. Add virtual bond connecting atoms H15 and C3 Dist= 3.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,15) 1.6208 calculate D2E/DX2 analytically ! ! R7 R(5,14) 1.618 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.6185 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.6208 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.6418 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 101.3999 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 96.0481 calculate D2E/DX2 analytically ! ! A9 A(5,3,15) 71.8671 calculate D2E/DX2 analytically ! ! A10 A(3,5,14) 107.9049 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A13 A(1,6,12) 98.9934 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A15 A(8,6,12) 98.4486 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 107.7155 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A20 A(7,11,9) 101.3999 calculate D2E/DX2 analytically ! ! A21 A(7,11,13) 96.0024 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 120.9685 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.5734 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A25 A(6,12,11) 107.9697 calculate D2E/DX2 analytically ! ! A26 A(5,14,9) 99.0634 calculate D2E/DX2 analytically ! ! A27 A(5,14,15) 71.9918 calculate D2E/DX2 analytically ! ! A28 A(5,14,16) 98.3308 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! A32 A(3,15,14) 107.7155 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) 104.4259 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,15) -75.5741 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,12) -105.7238 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,12) 74.2762 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) -88.0345 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) 91.9655 calculate D2E/DX2 analytically ! ! D15 D(15,3,5,14) 4.5578 calculate D2E/DX2 analytically ! ! D16 D(1,3,15,14) 112.3921 calculate D2E/DX2 analytically ! ! D17 D(4,3,15,14) -123.8187 calculate D2E/DX2 analytically ! ! D18 D(5,3,15,14) -6.8686 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,9) 113.0167 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,15) -6.883 calculate D2E/DX2 analytically ! ! D21 D(3,5,14,16) -123.1409 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,11) 85.2915 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,11) -94.7085 calculate D2E/DX2 analytically ! ! D24 D(1,6,12,11) -113.1958 calculate D2E/DX2 analytically ! ! D25 D(8,6,12,11) 122.9475 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,9) -112.3921 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) 123.6714 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,7) -104.4259 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,7) 75.5741 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,5) 105.6277 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,5) -74.3723 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,6) 88.191 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,6) -91.809 calculate D2E/DX2 analytically ! ! D42 D(5,14,15,3) 4.5497 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,3) -85.2915 calculate D2E/DX2 analytically ! ! D44 D(16,14,15,3) 94.7085 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031631 2.147999 0.002217 2 1 0 0.061973 3.122565 0.456418 3 6 0 1.240557 1.524488 -0.276698 4 1 0 2.177253 1.994039 -0.049096 5 1 0 1.271648 0.551224 -0.729709 6 6 0 -1.213876 1.596172 -0.266641 7 1 0 -1.305408 0.626481 -0.719154 8 1 0 -2.119684 2.119513 -0.031501 9 6 0 -0.025500 -1.102258 0.185395 10 1 0 -0.055842 -2.076824 -0.268806 11 6 0 -1.234427 -0.478747 0.464310 12 1 0 -1.262596 0.492996 0.916641 13 1 0 -2.174044 -0.946778 0.237389 14 6 0 1.220007 -0.550431 0.454253 15 1 0 1.311539 0.419260 0.906766 16 1 0 2.125815 -1.073772 0.219113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 3.255916 4.234411 2.952325 3.807120 2.292164 10 H 4.234411 5.251046 3.827553 4.648324 2.980151 11 C 2.952325 3.827553 3.269187 4.244740 2.960901 12 H 2.291338 2.980088 2.958684 3.875351 3.022623 13 H 3.807617 4.648365 4.246285 5.259683 3.879701 14 C 2.982968 3.851227 2.200000 2.764780 1.618047 15 H 2.333433 3.011991 1.620850 2.035452 1.642271 16 H 3.848695 4.682414 2.789348 3.079942 2.066513 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.982968 2.333433 3.848695 0.000000 10 H 3.851227 3.011991 4.682414 1.075639 0.000000 11 C 2.200000 1.620850 2.789348 1.388547 2.116689 12 H 1.618495 1.641790 2.068605 2.147082 3.076608 13 H 2.764518 2.035840 3.078537 2.154789 2.453572 14 C 3.324361 3.023198 4.303265 1.388555 2.116715 15 H 3.023198 3.087874 3.942651 2.150131 3.079308 16 H 4.303265 3.942651 5.318283 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 2.732373 3.423989 0.000000 15 H 2.735712 2.575210 3.803079 1.073986 0.000000 16 H 3.421315 3.797715 4.301772 1.072224 1.834409 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 -1.621963 -0.065120 -0.123456 2 1 0 -2.527350 -0.112771 -0.702251 3 6 0 -1.012939 -1.262519 0.227808 4 1 0 -1.426808 -2.207215 -0.065352 5 1 0 -0.107275 -1.276302 0.804878 6 6 0 -1.139082 1.189735 0.223315 7 1 0 -0.239711 1.298466 0.800166 8 1 0 -1.647623 2.085908 -0.073204 9 6 0 1.621963 0.065120 0.123456 10 1 0 2.527350 0.112771 0.702251 11 6 0 1.012939 1.262519 -0.227808 12 1 0 0.108759 1.273409 -0.804021 13 1 0 1.425324 2.210108 0.064495 14 6 0 1.139082 -1.189735 -0.223315 15 1 0 0.239711 -1.298466 -0.800166 16 1 0 1.647623 -2.085908 0.073204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8613163 3.4168497 2.1127439 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0762410100 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=4724204. 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(RHF) = -231.414493631 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.9996 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700417. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-02 1.47D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-03 3.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-04 2.72D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-07 1.86D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-09 1.52D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-11 1.02D-06. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-13 7.95D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-16 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 304 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17689 -11.17681 -11.17582 -11.17576 -11.17218 Alpha occ. eigenvalues -- -11.17209 -1.12163 -1.04721 -1.00150 -0.87943 Alpha occ. eigenvalues -- -0.82558 -0.71921 -0.67694 -0.65240 -0.64025 Alpha occ. eigenvalues -- -0.58678 -0.56143 -0.54268 -0.53600 -0.53004 Alpha occ. eigenvalues -- -0.41952 -0.32718 -0.22824 Alpha virt. eigenvalues -- 0.07653 0.17954 0.27200 0.27777 0.29571 Alpha virt. eigenvalues -- 0.34163 0.34609 0.34936 0.36049 0.38291 Alpha virt. eigenvalues -- 0.39011 0.39809 0.40447 0.49337 0.53684 Alpha virt. eigenvalues -- 0.56790 0.63739 0.80963 0.90429 0.91197 Alpha virt. eigenvalues -- 0.93012 1.00354 1.02500 1.05229 1.05249 Alpha virt. eigenvalues -- 1.06121 1.07423 1.14085 1.17911 1.19418 Alpha virt. eigenvalues -- 1.22280 1.24082 1.26432 1.30417 1.33830 Alpha virt. eigenvalues -- 1.33937 1.34694 1.39065 1.42615 1.43420 Alpha virt. eigenvalues -- 1.44706 1.60906 1.61358 1.65670 1.69911 Alpha virt. eigenvalues -- 1.82833 1.84945 2.05629 2.06859 2.11080 Alpha virt. eigenvalues -- 2.32407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265414 0.408656 0.417846 -0.043433 -0.044861 0.417342 2 H 0.408656 0.437317 -0.037811 -0.001549 0.001635 -0.037781 3 C 0.417846 -0.037811 5.599265 0.387345 0.399677 -0.101317 4 H -0.043433 -0.001549 0.387345 0.435544 -0.016583 0.002157 5 H -0.044861 0.001635 0.399677 -0.016583 0.443309 0.002716 6 C 0.417342 -0.037781 -0.101317 0.002157 0.002716 5.597041 7 H -0.044709 0.001633 0.002854 -0.000019 0.001413 0.399264 8 H -0.043680 -0.001568 0.002163 -0.000030 -0.000018 0.387073 9 C 0.006563 -0.000094 -0.031195 0.000856 -0.018391 -0.028050 10 H -0.000094 0.000000 -0.000153 -0.000003 -0.000397 -0.000158 11 C -0.031191 -0.000153 -0.004030 0.000049 -0.000269 -0.021935 12 H -0.018361 -0.000395 -0.000257 -0.000003 -0.000155 -0.050838 13 H 0.000855 -0.000003 0.000049 0.000000 -0.000003 -0.003436 14 C -0.028039 -0.000157 -0.021901 -0.003424 -0.050706 -0.003104 15 H -0.016302 -0.000389 -0.051161 0.000510 -0.046671 -0.000242 16 H 0.000736 -0.000002 -0.002590 -0.000052 0.000813 0.000038 7 8 9 10 11 12 1 C -0.044709 -0.043680 0.006563 -0.000094 -0.031191 -0.018361 2 H 0.001633 -0.001568 -0.000094 0.000000 -0.000153 -0.000395 3 C 0.002854 0.002163 -0.031195 -0.000153 -0.004030 -0.000257 4 H -0.000019 -0.000030 0.000856 -0.000003 0.000049 -0.000003 5 H 0.001413 -0.000018 -0.018391 -0.000397 -0.000269 -0.000155 6 C 0.399264 0.387073 -0.028050 -0.000158 -0.021935 -0.050838 7 H 0.443399 -0.016651 -0.016278 -0.000392 -0.051169 -0.046668 8 H -0.016651 0.434346 0.000735 -0.000002 -0.002547 0.000815 9 C -0.016278 0.000735 5.265359 0.408563 0.417865 -0.045276 10 H -0.000392 -0.000002 0.408563 0.437415 -0.037764 0.001649 11 C -0.051169 -0.002547 0.417865 -0.037764 5.599224 0.399859 12 H -0.046668 0.000815 -0.045276 0.001649 0.399859 0.443419 13 H 0.000507 -0.000051 -0.043050 -0.001540 0.387204 -0.016587 14 C -0.000239 0.000038 0.417241 -0.037799 -0.101268 0.002720 15 H -0.000170 -0.000001 -0.044707 0.001633 0.002865 0.001414 16 H -0.000001 0.000000 -0.043677 -0.001568 0.002163 -0.000018 13 14 15 16 1 C 0.000855 -0.028039 -0.016302 0.000736 2 H -0.000003 -0.000157 -0.000389 -0.000002 3 C 0.000049 -0.021901 -0.051161 -0.002590 4 H 0.000000 -0.003424 0.000510 -0.000052 5 H -0.000003 -0.050706 -0.046671 0.000813 6 C -0.003436 -0.003104 -0.000242 0.000038 7 H 0.000507 -0.000239 -0.000170 -0.000001 8 H -0.000051 0.000038 -0.000001 0.000000 9 C -0.043050 0.417241 -0.044707 -0.043677 10 H -0.001540 -0.037799 0.001633 -0.001568 11 C 0.387204 -0.101268 0.002865 0.002163 12 H -0.016587 0.002720 0.001414 -0.000018 13 H 0.435537 0.002137 -0.000019 -0.000030 14 C 0.002137 5.597399 0.399213 0.387081 15 H -0.000019 0.399213 0.443426 -0.016634 16 H -0.000030 0.387081 -0.016634 0.434240 Mulliken charges: 1 1 C -0.246741 2 H 0.230660 3 C -0.558782 4 H 0.238636 5 H 0.328491 6 C -0.558771 7 H 0.327227 8 H 0.239380 9 C -0.246465 10 H 0.230610 11 C -0.558903 12 H 0.328681 13 H 0.238431 14 C -0.559192 15 H 0.327235 16 H 0.239503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016080 3 C 0.008344 6 C 0.007837 9 C -0.015855 11 C 0.008209 14 C 0.007546 APT charges: 1 1 C -0.607551 2 H 0.602424 3 C -0.910414 4 H 0.605555 5 H 0.308583 6 C -0.917363 7 H 0.304618 8 H 0.614075 9 C -0.608307 10 H 0.602263 11 C -0.909146 12 H 0.307716 13 H 0.606066 14 C -0.917318 15 H 0.304672 16 H 0.614126 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005128 3 C 0.003724 6 C 0.001330 9 C -0.006044 11 C 0.004636 14 C 0.001480 Electronic spatial extent (au): = 617.2108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= -0.0013 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3978 YY= -34.3543 ZZ= -43.9841 XY= -0.3370 XZ= 6.0073 YZ= 0.2890 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8191 YY= 5.2244 ZZ= -4.4054 XY= -0.3370 XZ= 6.0073 YZ= 0.2890 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0224 YYY= 0.0217 ZZZ= -0.0042 XYY= 0.0130 XXY= -0.0078 XXZ= -0.0048 XZZ= 0.0003 YZZ= -0.0017 YYZ= 0.0010 XYZ= -0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.6885 YYYY= -304.2771 ZZZZ= -70.9526 XXXY= -1.8216 XXXZ= 30.4624 YYYX= -0.6218 YYYZ= 1.3651 ZZZX= 9.4056 ZZZY= 0.4653 XXYY= -119.8029 XXZZ= -95.0316 YYZZ= -74.5472 XXYZ= 0.3487 YYXZ= 9.9824 ZZXY= -0.0515 N-N= 2.280762410100D+02 E-N=-9.937937055276D+02 KE= 2.315034076731D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.758 -0.649 84.563 0.486 0.236 30.550 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 0.000550134 -0.002773623 -0.013837866 2 1 -0.000060255 -0.002812824 0.004281069 3 6 -0.013990195 0.033489458 -0.037768246 4 1 0.000832848 -0.003757809 0.004469731 5 1 0.004938740 0.035429987 -0.054884320 6 6 0.015894282 0.032032181 -0.037778606 7 1 -0.003773635 0.034810519 -0.054685038 8 1 -0.001113833 -0.004444350 0.005832498 9 6 -0.000925588 0.002436500 0.013655215 10 1 0.000104537 0.002802325 -0.004291875 11 6 0.013242124 -0.034774636 0.037055500 12 1 -0.005190639 -0.034343439 0.055477166 13 1 0.000490236 0.004130621 -0.004178842 14 6 -0.015877746 -0.031876840 0.037729301 15 1 0.003763996 -0.034776011 0.054715956 16 1 0.001114994 0.004427940 -0.005791643 ------------------------------------------------------------------- Cartesian Forces: Max 0.055477166 RMS 0.024381201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054886594 RMS 0.011082081 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 --- -0.04820 0.00758 0.01064 0.01201 0.01425 Eigenvalues --- 0.01519 0.01725 0.01843 0.02345 0.02466 Eigenvalues --- 0.02622 0.02784 0.02829 0.03207 0.03718 Eigenvalues --- 0.03930 0.04832 0.05179 0.06975 0.07230 Eigenvalues --- 0.07869 0.08693 0.09199 0.10046 0.14879 Eigenvalues --- 0.14936 0.15086 0.17631 0.27896 0.29149 Eigenvalues --- 0.30855 0.34918 0.37542 0.38716 0.39064 Eigenvalues --- 0.39964 0.40334 0.40399 0.40423 0.45353 Eigenvalues --- 0.46519 0.54596 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R6 R12 1 0.24040 0.23762 -0.21322 -0.20956 -0.20679 A16 A25 A27 A9 A32 1 0.20505 0.20440 0.19725 0.19548 -0.19529 RFO step: Lambda0=1.329758067D-04 Lambda=-7.87418197D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02168489 RMS(Int)= 0.00018942 Iteration 2 RMS(Cart)= 0.00015948 RMS(Int)= 0.00008716 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00074 0.00000 -0.00004 -0.00004 2.03263 R2 2.62397 -0.01081 0.00000 -0.01116 -0.01112 2.61286 R3 2.62399 -0.01048 0.00000 -0.00672 -0.00676 2.61723 R4 2.02622 0.00003 0.00000 0.00048 0.00048 2.02670 R5 2.02952 -0.00034 0.00000 -0.00950 -0.00945 2.02007 R6 3.06296 0.05448 0.00000 0.15095 0.15095 3.21391 R7 3.05767 0.05489 0.00000 0.15172 0.15173 3.20940 R8 2.02954 -0.00535 0.00000 -0.00999 -0.01012 2.01942 R9 2.02621 0.00005 0.00000 0.00039 0.00039 2.02660 R10 3.05851 0.04321 0.00000 0.11598 0.11578 3.17429 R11 3.06296 0.04280 0.00000 0.11569 0.11546 3.17843 R12 3.10253 0.02912 0.00000 0.11400 0.11452 3.21705 R13 2.03266 -0.00073 0.00000 -0.00002 -0.00002 2.03265 R14 2.62397 -0.01188 0.00000 -0.00714 -0.00718 2.61679 R15 2.62399 -0.00951 0.00000 -0.01075 -0.01071 2.61328 R16 2.02622 -0.00527 0.00000 -0.00920 -0.00933 2.01690 R17 2.02952 -0.00135 0.00000 -0.00084 -0.00084 2.02869 R18 2.02954 0.00054 0.00000 -0.00903 -0.00899 2.02055 R19 2.02621 0.00005 0.00000 0.00056 0.00056 2.02677 A1 2.05681 0.00026 0.00000 0.00140 0.00139 2.05820 A2 2.05684 0.00026 0.00000 -0.00080 -0.00081 2.05603 A3 2.16954 -0.00052 0.00000 -0.00061 -0.00062 2.16892 A4 2.11918 0.00089 0.00000 -0.00050 -0.00062 2.11856 A5 2.11398 0.00080 0.00000 0.00202 0.00214 2.11612 A6 1.76976 -0.00358 0.00000 -0.01167 -0.01166 1.75810 A7 2.05003 -0.00169 0.00000 -0.00152 -0.00152 2.04851 A8 1.67636 -0.00392 0.00000 -0.01126 -0.01129 1.66506 A9 1.25432 0.00730 0.00000 0.02260 0.02258 1.27690 A10 1.88329 -0.00708 0.00000 -0.02265 -0.02263 1.86067 A11 2.11396 0.00129 0.00000 0.00287 0.00280 2.11676 A12 2.11920 0.00122 0.00000 0.00105 0.00107 2.12027 A13 1.72776 0.00240 0.00000 0.00128 0.00134 1.72910 A14 2.05002 -0.00252 0.00000 -0.00392 -0.00388 2.04615 A15 1.71825 -0.00448 0.00000 -0.01958 -0.01958 1.69868 A16 1.87999 0.00147 0.00000 -0.01386 -0.01368 1.86631 A17 2.05681 0.00037 0.00000 -0.00059 -0.00060 2.05621 A18 2.05684 0.00028 0.00000 0.00094 0.00093 2.05777 A19 2.16954 -0.00065 0.00000 -0.00034 -0.00036 2.16918 A20 1.76976 0.00025 0.00000 -0.00418 -0.00413 1.76563 A21 1.67556 -0.00268 0.00000 -0.01407 -0.01407 1.66149 A22 2.11130 0.00081 0.00000 0.00225 0.00223 2.11352 A23 2.12186 0.00132 0.00000 0.00082 0.00082 2.12268 A24 2.05003 -0.00213 0.00000 -0.00307 -0.00306 2.04697 A25 1.88443 0.00117 0.00000 -0.01455 -0.01436 1.87007 A26 1.72898 -0.00136 0.00000 -0.00669 -0.00668 1.72231 A27 1.25649 0.00699 0.00000 0.02226 0.02223 1.27872 A28 1.71620 -0.00551 0.00000 -0.01541 -0.01545 1.70075 A29 2.11396 0.00194 0.00000 0.00354 0.00360 2.11756 A30 2.11920 0.00034 0.00000 -0.00113 -0.00125 2.11796 A31 2.05002 -0.00228 0.00000 -0.00241 -0.00236 2.04766 A32 1.87999 -0.00723 0.00000 -0.02232 -0.02229 1.85770 D1 0.00000 0.00138 0.00000 0.00411 0.00411 0.00411 D2 3.14159 0.00099 0.00000 0.00201 0.00202 -3.13957 D3 1.82257 -0.00555 0.00000 -0.01786 -0.01781 1.80477 D4 3.14159 0.00434 0.00000 0.01247 0.01248 -3.12911 D5 0.00000 0.00395 0.00000 0.01037 0.01039 0.01039 D6 -1.31902 -0.00259 0.00000 -0.00950 -0.00944 -1.32846 D7 3.14159 0.00335 0.00000 0.00275 0.00285 -3.13874 D8 0.00000 -0.00042 0.00000 -0.00280 -0.00278 -0.00278 D9 -1.84523 0.00300 0.00000 0.01985 0.01979 -1.82543 D10 0.00000 0.00039 0.00000 -0.00561 -0.00550 -0.00550 D11 3.14159 -0.00339 0.00000 -0.01116 -0.01114 3.13045 D12 1.29636 0.00003 0.00000 0.01150 0.01144 1.30780 D13 -1.53649 -0.00043 0.00000 -0.00062 -0.00061 -1.53710 D14 1.60510 -0.00081 0.00000 -0.00264 -0.00262 1.60248 D15 0.07955 -0.00068 0.00000 -0.00198 -0.00190 0.07765 D16 1.96161 0.00104 0.00000 0.00273 0.00270 1.96431 D17 -2.16104 -0.00019 0.00000 -0.00439 -0.00427 -2.16532 D18 -0.11988 -0.00110 0.00000 -0.00354 -0.00353 -0.12341 D19 1.97251 0.00131 0.00000 0.00204 0.00207 1.97459 D20 -0.12013 -0.00110 0.00000 -0.00351 -0.00350 -0.12363 D21 -2.14921 -0.00032 0.00000 -0.00551 -0.00536 -2.15457 D22 1.48862 0.00119 0.00000 0.00887 0.00885 1.49746 D23 -1.65298 0.00482 0.00000 0.01421 0.01425 -1.63872 D24 -1.97564 0.00186 0.00000 0.00271 0.00283 -1.97281 D25 2.14584 0.00119 0.00000 0.00693 0.00690 2.15274 D26 -1.96161 0.00184 0.00000 0.00119 0.00136 -1.96026 D27 2.15847 0.00122 0.00000 0.00584 0.00583 2.16430 D28 -1.82257 0.00191 0.00000 0.01669 0.01663 -1.80595 D29 3.14159 0.00333 0.00000 0.00268 0.00280 -3.13880 D30 0.00000 -0.00073 0.00000 -0.00319 -0.00317 -0.00317 D31 1.31902 -0.00106 0.00000 0.00851 0.00845 1.32747 D32 0.00000 0.00036 0.00000 -0.00550 -0.00538 -0.00538 D33 3.14159 -0.00370 0.00000 -0.01136 -0.01134 3.13025 D34 1.84355 -0.00650 0.00000 -0.02022 -0.02017 1.82338 D35 3.14159 0.00086 0.00000 0.00188 0.00191 -3.13968 D36 0.00000 0.00103 0.00000 0.00349 0.00350 0.00350 D37 -1.29804 -0.00353 0.00000 -0.01204 -0.01199 -1.31003 D38 0.00000 0.00384 0.00000 0.01006 0.01009 0.01009 D39 3.14159 0.00400 0.00000 0.01166 0.01168 -3.12991 D40 1.53922 -0.00113 0.00000 0.00228 0.00224 1.54147 D41 -1.60237 0.00277 0.00000 0.00790 0.00795 -1.59442 D42 0.07941 -0.00071 0.00000 -0.00197 -0.00189 0.07752 D43 -1.48862 -0.00265 0.00000 -0.00616 -0.00616 -1.49478 D44 1.65298 -0.00281 0.00000 -0.00771 -0.00769 1.64529 Item Value Threshold Converged? Maximum Force 0.054887 0.000450 NO RMS Force 0.011082 0.000300 NO Maximum Displacement 0.075185 0.001800 NO RMS Displacement 0.021693 0.001200 NO Predicted change in Energy=-2.921154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033969 2.160626 -0.010957 2 1 0 0.063090 3.126745 0.460979 3 6 0 1.237589 1.544291 -0.299383 4 1 0 2.174272 2.008085 -0.059086 5 1 0 1.270562 0.584804 -0.769495 6 6 0 -1.208174 1.611013 -0.281463 7 1 0 -1.301886 0.653421 -0.746441 8 1 0 -2.114990 2.124929 -0.029113 9 6 0 -0.025621 -1.114774 0.198514 10 1 0 -0.055536 -2.080884 -0.273413 11 6 0 -1.231815 -0.495550 0.479900 12 1 0 -1.263251 0.464560 0.945000 13 1 0 -2.170831 -0.955263 0.236200 14 6 0 1.213998 -0.568276 0.476122 15 1 0 1.307535 0.387784 0.945639 16 1 0 2.120134 -1.085582 0.227895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075619 0.000000 3 C 1.382664 2.112287 0.000000 4 H 2.146272 2.445191 1.072485 0.000000 5 H 2.141905 3.071403 1.068975 1.829508 0.000000 6 C 1.384979 2.113002 2.446739 3.412926 2.726795 7 H 2.144088 3.072191 2.728084 3.793580 2.573466 8 H 2.149332 2.447011 3.413205 4.290958 3.792376 9 C 3.282632 4.250557 2.985670 3.828594 2.346422 10 H 4.250565 5.260494 3.848992 4.662365 3.018365 11 C 2.983023 3.846838 3.296390 4.261470 2.998340 12 H 2.339502 3.013417 2.994746 3.899644 3.061725 13 H 3.825048 4.658725 4.260509 5.267688 3.902103 14 C 3.012744 3.870142 2.250534 2.801109 1.698339 15 H 2.383279 3.047203 1.700729 2.094297 1.726809 16 H 3.866136 4.693555 2.823675 3.107421 2.122911 6 7 8 9 10 6 C 0.000000 7 H 1.068629 0.000000 8 H 1.072430 1.827849 0.000000 9 C 3.009771 2.376617 3.861729 0.000000 10 H 3.867653 3.041968 4.689339 1.075630 0.000000 11 C 2.240054 1.681951 2.811762 1.384746 2.112912 12 H 1.679761 1.702390 2.105037 2.140856 3.069592 13 H 2.789346 2.075695 3.092101 2.151462 2.449735 14 C 3.345169 3.052356 4.311703 1.382889 2.112227 15 H 3.054646 3.121342 3.959987 2.143170 3.072193 16 H 4.313781 3.960264 5.320688 2.146155 2.444479 11 12 13 14 15 11 C 0.000000 12 H 1.067295 0.000000 13 H 1.073534 1.828113 0.000000 14 C 2.446897 2.724585 3.415317 0.000000 15 H 2.728643 2.571932 3.795538 1.069227 0.000000 16 H 3.412801 3.790050 4.292952 1.072523 1.829284 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 -1.635338 -0.053937 -0.129936 2 1 0 -2.523868 -0.092060 -0.734930 3 6 0 -1.048709 -1.251543 0.235257 4 1 0 -1.459717 -2.192306 -0.075001 5 1 0 -0.165569 -1.275580 0.837082 6 6 0 -1.148193 1.193149 0.224514 7 1 0 -0.268062 1.295799 0.821842 8 1 0 -1.634227 2.095067 -0.092378 9 6 0 1.635274 0.052056 0.129943 10 1 0 2.523785 0.090973 0.734932 11 6 0 1.044746 1.252135 -0.228676 12 1 0 0.160297 1.274583 -0.825639 13 1 0 1.451195 2.195145 0.084384 14 6 0 1.152187 -1.192401 -0.231075 15 1 0 0.274215 -1.294816 -0.832676 16 1 0 1.642152 -2.093557 0.082224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8695954 3.3296518 2.0876936 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0569539751 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000306 0.002804 0.004081 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724204. 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(RHF) = -231.443808198 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.9998 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 -0.000077860 -0.000570022 -0.010707586 2 1 -0.000011998 -0.002343827 0.003752371 3 6 -0.009458873 0.025031100 -0.030689524 4 1 0.000542722 -0.003001953 0.003752704 5 1 0.004162986 0.028949787 -0.046009752 6 6 0.011470135 0.025526747 -0.031111653 7 1 -0.003170419 0.028637515 -0.048852077 8 1 -0.000678571 -0.003586218 0.005092090 9 6 -0.001044183 0.000355237 0.010557093 10 1 0.000122891 0.002331455 -0.003753947 11 6 0.009410300 -0.027428228 0.030615469 12 1 -0.004446545 -0.028211055 0.049448035 13 1 0.000387560 0.003207689 -0.003729161 14 6 -0.010947009 -0.023867801 0.030686334 15 1 0.002991947 -0.028610960 0.045824898 16 1 0.000746917 0.003580537 -0.004875297 ------------------------------------------------------------------- Cartesian Forces: Max 0.049448035 RMS 0.020200259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044630517 RMS 0.009080223 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 --- -0.04823 0.00758 0.01064 0.01201 0.01425 Eigenvalues --- 0.01519 0.01704 0.01821 0.02330 0.02467 Eigenvalues --- 0.02622 0.02784 0.02829 0.03155 0.03715 Eigenvalues --- 0.03929 0.04795 0.05178 0.06923 0.07123 Eigenvalues --- 0.07868 0.08647 0.09176 0.10044 0.14877 Eigenvalues --- 0.14934 0.15086 0.17625 0.27883 0.29131 Eigenvalues --- 0.30845 0.34916 0.37419 0.38716 0.39063 Eigenvalues --- 0.39964 0.40334 0.40399 0.40423 0.45353 Eigenvalues --- 0.46518 0.54586 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R6 A16 1 -0.24364 -0.24100 0.20716 0.20369 -0.20349 A25 A27 R12 A9 A32 1 -0.20277 -0.19825 0.19753 -0.19659 0.19635 RFO step: Lambda0=1.885165189D-04 Lambda=-6.30098374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.02097120 RMS(Int)= 0.00017807 Iteration 2 RMS(Cart)= 0.00019556 RMS(Int)= 0.00007240 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03263 -0.00046 0.00000 0.00008 0.00008 2.03271 R2 2.61286 -0.00658 0.00000 -0.00881 -0.00877 2.60408 R3 2.61723 -0.00701 0.00000 -0.00349 -0.00352 2.61371 R4 2.02670 0.00002 0.00000 0.00037 0.00037 2.02708 R5 2.02007 -0.00024 0.00000 -0.00799 -0.00796 2.01211 R6 3.21391 0.04433 0.00000 0.14640 0.14640 3.36031 R7 3.20940 0.04463 0.00000 0.14709 0.14710 3.35649 R8 2.01942 -0.00364 0.00000 -0.00816 -0.00826 2.01116 R9 2.02660 0.00005 0.00000 0.00029 0.00029 2.02688 R10 3.17429 0.03537 0.00000 0.11116 0.11101 3.28530 R11 3.17843 0.03507 0.00000 0.11097 0.11079 3.28922 R12 3.21705 0.02653 0.00000 0.12888 0.12927 3.34632 R13 2.03265 -0.00045 0.00000 0.00010 0.00010 2.03274 R14 2.61679 -0.00790 0.00000 -0.00364 -0.00367 2.61312 R15 2.61328 -0.00576 0.00000 -0.00864 -0.00861 2.60467 R16 2.01690 -0.00356 0.00000 -0.00746 -0.00755 2.00934 R17 2.02869 -0.00087 0.00000 -0.00057 -0.00057 2.02811 R18 2.02055 0.00032 0.00000 -0.00782 -0.00779 2.01276 R19 2.02677 0.00003 0.00000 0.00044 0.00044 2.02721 A1 2.05820 0.00011 0.00000 0.00129 0.00129 2.05949 A2 2.05603 0.00015 0.00000 -0.00113 -0.00114 2.05489 A3 2.16892 -0.00028 0.00000 -0.00022 -0.00024 2.16868 A4 2.11856 0.00049 0.00000 -0.00107 -0.00119 2.11737 A5 2.11612 0.00073 0.00000 0.00173 0.00183 2.11795 A6 1.75810 -0.00310 0.00000 -0.01299 -0.01299 1.74511 A7 2.04851 -0.00123 0.00000 -0.00065 -0.00065 2.04786 A8 1.66506 -0.00344 0.00000 -0.01150 -0.01155 1.65352 A9 1.27690 0.00666 0.00000 0.02607 0.02606 1.30296 A10 1.86067 -0.00654 0.00000 -0.02623 -0.02621 1.83446 A11 2.11676 0.00088 0.00000 0.00308 0.00302 2.11977 A12 2.12027 0.00088 0.00000 -0.00007 -0.00008 2.12019 A13 1.72910 0.00156 0.00000 -0.00053 -0.00047 1.72863 A14 2.04615 -0.00177 0.00000 -0.00301 -0.00294 2.04320 A15 1.69868 -0.00397 0.00000 -0.02213 -0.02216 1.67652 A16 1.86631 0.00027 0.00000 -0.02232 -0.02218 1.84413 A17 2.05621 0.00024 0.00000 -0.00106 -0.00106 2.05515 A18 2.05777 0.00012 0.00000 0.00087 0.00087 2.05864 A19 2.16918 -0.00038 0.00000 0.00013 0.00011 2.16928 A20 1.76563 -0.00015 0.00000 -0.00598 -0.00594 1.75969 A21 1.66149 -0.00249 0.00000 -0.01646 -0.01649 1.64500 A22 2.11352 0.00055 0.00000 0.00272 0.00273 2.11625 A23 2.12268 0.00093 0.00000 -0.00042 -0.00044 2.12224 A24 2.04697 -0.00149 0.00000 -0.00231 -0.00229 2.04467 A25 1.87007 0.00004 0.00000 -0.02290 -0.02274 1.84732 A26 1.72231 -0.00136 0.00000 -0.00816 -0.00816 1.71414 A27 1.27872 0.00645 0.00000 0.02580 0.02578 1.30450 A28 1.70075 -0.00476 0.00000 -0.01562 -0.01567 1.68508 A29 2.11756 0.00152 0.00000 0.00278 0.00283 2.12039 A30 2.11796 0.00012 0.00000 -0.00150 -0.00161 2.11635 A31 2.04766 -0.00164 0.00000 -0.00128 -0.00122 2.04645 A32 1.85770 -0.00659 0.00000 -0.02581 -0.02579 1.83190 D1 0.00411 0.00111 0.00000 0.00309 0.00309 0.00720 D2 -3.13957 0.00105 0.00000 0.00310 0.00311 -3.13646 D3 1.80477 -0.00499 0.00000 -0.02000 -0.01995 1.78482 D4 -3.12911 0.00353 0.00000 0.01160 0.01160 -3.11751 D5 0.01039 0.00347 0.00000 0.01161 0.01162 0.02201 D6 -1.32846 -0.00258 0.00000 -0.01149 -0.01144 -1.33990 D7 -3.13874 0.00247 0.00000 -0.00118 -0.00111 -3.13985 D8 -0.00278 -0.00044 0.00000 -0.00254 -0.00253 -0.00531 D9 -1.82543 0.00305 0.00000 0.02475 0.02470 -1.80073 D10 -0.00550 0.00006 0.00000 -0.00967 -0.00959 -0.01509 D11 3.13045 -0.00285 0.00000 -0.01103 -0.01101 3.11944 D12 1.30780 0.00064 0.00000 0.01626 0.01622 1.32403 D13 -1.53710 -0.00055 0.00000 -0.00095 -0.00096 -1.53806 D14 1.60248 -0.00061 0.00000 -0.00095 -0.00094 1.60154 D15 0.07765 -0.00053 0.00000 -0.00155 -0.00149 0.07615 D16 1.96431 0.00095 0.00000 0.00241 0.00234 1.96665 D17 -2.16532 -0.00026 0.00000 -0.00513 -0.00502 -2.17034 D18 -0.12341 -0.00087 0.00000 -0.00372 -0.00372 -0.12713 D19 1.97459 0.00109 0.00000 0.00138 0.00137 1.97596 D20 -0.12363 -0.00086 0.00000 -0.00368 -0.00368 -0.12731 D21 -2.15457 -0.00041 0.00000 -0.00649 -0.00633 -2.16090 D22 1.49746 0.00114 0.00000 0.01166 0.01164 1.50910 D23 -1.63872 0.00393 0.00000 0.01296 0.01300 -1.62573 D24 -1.97281 0.00156 0.00000 0.00179 0.00191 -1.97090 D25 2.15274 0.00133 0.00000 0.00814 0.00806 2.16080 D26 -1.96026 0.00147 0.00000 -0.00017 0.00002 -1.96024 D27 2.16430 0.00127 0.00000 0.00661 0.00657 2.17088 D28 -1.80595 0.00217 0.00000 0.02158 0.02153 -1.78442 D29 -3.13880 0.00246 0.00000 -0.00125 -0.00116 -3.13995 D30 -0.00317 -0.00066 0.00000 -0.00279 -0.00277 -0.00593 D31 1.32747 -0.00025 0.00000 0.01335 0.01330 1.34077 D32 -0.00538 0.00005 0.00000 -0.00948 -0.00938 -0.01476 D33 3.13025 -0.00308 0.00000 -0.01102 -0.01099 3.11926 D34 1.82338 -0.00577 0.00000 -0.02229 -0.02225 1.80113 D35 -3.13968 0.00098 0.00000 0.00312 0.00314 -3.13655 D36 0.00350 0.00086 0.00000 0.00256 0.00256 0.00606 D37 -1.31003 -0.00336 0.00000 -0.01404 -0.01400 -1.32403 D38 0.01009 0.00340 0.00000 0.01136 0.01139 0.02148 D39 -3.12991 0.00328 0.00000 0.01081 0.01081 -3.11910 D40 1.54147 -0.00075 0.00000 0.00490 0.00487 1.54634 D41 -1.59442 0.00223 0.00000 0.00637 0.00641 -1.58800 D42 0.07752 -0.00054 0.00000 -0.00153 -0.00147 0.07605 D43 -1.49478 -0.00236 0.00000 -0.00653 -0.00654 -1.50132 D44 1.64529 -0.00225 0.00000 -0.00599 -0.00599 1.63930 Item Value Threshold Converged? Maximum Force 0.044631 0.000450 NO RMS Force 0.009080 0.000300 NO Maximum Displacement 0.077462 0.001800 NO RMS Displacement 0.020965 0.001200 NO Predicted change in Energy=-2.375078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036276 2.170121 -0.023306 2 1 0 0.063606 3.127179 0.466940 3 6 0 1.236108 1.561597 -0.321708 4 1 0 2.172103 2.020649 -0.069055 5 1 0 1.271343 0.616307 -0.810486 6 6 0 -1.203850 1.621703 -0.295945 7 1 0 -1.299798 0.677432 -0.777392 8 1 0 -2.110997 2.126224 -0.025812 9 6 0 -0.025588 -1.124086 0.210830 10 1 0 -0.055778 -2.081146 -0.279288 11 6 0 -1.230473 -0.508025 0.495206 12 1 0 -1.265542 0.439219 0.976974 13 1 0 -2.168365 -0.959802 0.234281 14 6 0 1.209573 -0.583736 0.497526 15 1 0 1.305077 0.358151 0.985562 16 1 0 2.115351 -1.095859 0.236570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075661 0.000000 3 C 1.378021 2.108975 0.000000 4 H 2.141539 2.440791 1.072683 0.000000 5 H 2.135271 3.065114 1.064763 1.825723 0.000000 6 C 1.383116 2.110663 2.440835 3.407007 2.720690 7 H 2.140529 3.067327 2.724008 3.789468 2.572080 8 H 2.147724 2.444098 3.407268 4.284620 3.786263 9 C 3.303097 4.259907 3.014692 3.846757 2.398768 10 H 4.259962 5.262866 3.865274 4.672512 3.052814 11 C 3.007653 3.858775 3.321853 4.276693 3.037768 12 H 2.385647 3.041693 3.033902 3.925875 3.108401 13 H 3.837084 4.662535 4.272823 5.273970 3.925206 14 C 3.038358 3.883950 2.296585 2.833778 1.776179 15 H 2.431235 3.078593 1.778200 2.151244 1.814821 16 H 3.880299 4.700722 2.854263 3.131972 2.177198 6 7 8 9 10 6 C 0.000000 7 H 1.064258 0.000000 8 H 1.072581 1.822612 0.000000 9 C 3.030590 2.417780 3.869037 0.000000 10 H 3.876781 3.066830 4.689364 1.075681 0.000000 11 C 2.272085 1.740580 2.825960 1.382805 2.110559 12 H 1.738504 1.770796 2.136904 2.137378 3.064957 13 H 2.806349 2.111498 3.097498 2.149193 2.446260 14 C 3.364248 3.084299 4.317864 1.378331 2.108741 15 H 3.087643 3.161538 3.977251 2.137266 3.066258 16 H 4.322709 3.979438 5.320967 2.141280 2.439406 11 12 13 14 15 11 C 0.000000 12 H 1.063297 0.000000 13 H 1.073231 1.823168 0.000000 14 C 2.441221 2.720754 3.408986 0.000000 15 H 2.723917 2.571911 3.790280 1.065106 0.000000 16 H 3.406902 3.786173 4.285877 1.072755 1.825289 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 -1.645408 -0.045444 -0.136616 2 1 0 -2.515949 -0.075293 -0.767738 3 6 0 -1.079763 -1.243484 0.242448 4 1 0 -1.486985 -2.180479 -0.084444 5 1 0 -0.220107 -1.276265 0.869853 6 6 0 -1.155452 1.196121 0.225968 7 1 0 -0.296770 1.294571 0.846949 8 1 0 -1.620219 2.101984 -0.111426 9 6 0 1.645218 0.041680 0.136592 10 1 0 2.515757 0.074390 0.767608 11 6 0 1.069937 1.244597 -0.229728 12 1 0 0.207279 1.277139 -0.850505 13 1 0 1.468690 2.183366 0.104239 14 6 0 1.165345 -1.194743 -0.238611 15 1 0 0.310023 -1.292674 -0.865736 16 1 0 1.639017 -2.099104 0.090888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8671890 3.2587023 2.0666393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1292076100 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000297 0.002688 0.003163 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724173. 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(RHF) = -231.467818739 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0001 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 -0.000768119 0.000844531 -0.008373376 2 1 0.000047422 -0.002012049 0.003293113 3 6 -0.006138914 0.018466284 -0.023984754 4 1 0.000348650 -0.002383838 0.002940684 5 1 0.003576557 0.022938220 -0.039145530 6 6 0.008347280 0.019920853 -0.024848935 7 1 -0.002731199 0.023159840 -0.043976032 8 1 -0.000349270 -0.002839283 0.004264259 9 6 -0.001423800 -0.000970142 0.008258742 10 1 0.000147133 0.001997222 -0.003289865 11 6 0.006777558 -0.021211445 0.024528262 12 1 -0.003842094 -0.022812341 0.044406304 13 1 0.000327089 0.002446438 -0.003151536 14 6 -0.007313743 -0.017625849 0.023999329 15 1 0.002502759 -0.022802429 0.038967735 16 1 0.000492691 0.002883986 -0.003888399 ------------------------------------------------------------------- Cartesian Forces: Max 0.044406304 RMS 0.016726509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035973167 RMS 0.007433517 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04835 0.00757 0.01064 0.01200 0.01423 Eigenvalues --- 0.01518 0.01612 0.01793 0.02292 0.02468 Eigenvalues --- 0.02620 0.02783 0.02828 0.03023 0.03708 Eigenvalues --- 0.03927 0.04715 0.05175 0.06708 0.07054 Eigenvalues --- 0.07865 0.08584 0.09149 0.10039 0.14873 Eigenvalues --- 0.14930 0.15084 0.17609 0.27843 0.29094 Eigenvalues --- 0.30813 0.34913 0.37216 0.38715 0.39063 Eigenvalues --- 0.39963 0.40334 0.40398 0.40422 0.45351 Eigenvalues --- 0.46517 0.54568 Eigenvectors required to have negative eigenvalues: R10 R11 A27 A16 A9 1 0.24971 0.24715 0.20120 0.20033 0.19964 A25 A32 A10 R7 R6 1 0.19951 -0.19936 -0.19813 -0.19687 -0.19362 RFO step: Lambda0=3.381833097D-04 Lambda=-5.17758099D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.02059305 RMS(Int)= 0.00020331 Iteration 2 RMS(Cart)= 0.00026974 RMS(Int)= 0.00005779 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 -0.00029 0.00000 0.00012 0.00012 2.03282 R2 2.60408 -0.00353 0.00000 -0.00766 -0.00765 2.59644 R3 2.61371 -0.00464 0.00000 0.00026 0.00025 2.61396 R4 2.02708 -0.00002 0.00000 0.00019 0.00019 2.02727 R5 2.01211 0.00044 0.00000 -0.00480 -0.00479 2.00732 R6 3.36031 0.03575 0.00000 0.14152 0.14150 3.50182 R7 3.35649 0.03597 0.00000 0.14220 0.14220 3.49869 R8 2.01116 -0.00214 0.00000 -0.00568 -0.00573 2.00542 R9 2.02688 0.00003 0.00000 0.00007 0.00007 2.02696 R10 3.28530 0.02863 0.00000 0.10182 0.10175 3.38705 R11 3.28922 0.02841 0.00000 0.10156 0.10147 3.39069 R12 3.34632 0.02416 0.00000 0.14539 0.14560 3.49192 R13 2.03274 -0.00028 0.00000 0.00013 0.00013 2.03288 R14 2.61312 -0.00520 0.00000 0.00026 0.00025 2.61337 R15 2.60467 -0.00300 0.00000 -0.00760 -0.00759 2.59708 R16 2.00934 -0.00209 0.00000 -0.00519 -0.00525 2.00409 R17 2.02811 -0.00055 0.00000 -0.00048 -0.00048 2.02763 R18 2.01276 0.00079 0.00000 -0.00480 -0.00479 2.00797 R19 2.02721 -0.00001 0.00000 0.00023 0.00023 2.02745 A1 2.05949 -0.00004 0.00000 0.00126 0.00126 2.06075 A2 2.05489 0.00007 0.00000 -0.00175 -0.00175 2.05315 A3 2.16868 -0.00005 0.00000 0.00037 0.00034 2.16902 A4 2.11737 0.00032 0.00000 -0.00061 -0.00070 2.11666 A5 2.11795 0.00058 0.00000 0.00088 0.00097 2.11892 A6 1.74511 -0.00279 0.00000 -0.01499 -0.01501 1.73010 A7 2.04786 -0.00090 0.00000 -0.00026 -0.00026 2.04760 A8 1.65352 -0.00303 0.00000 -0.01059 -0.01062 1.64289 A9 1.30296 0.00629 0.00000 0.02985 0.02986 1.33282 A10 1.83446 -0.00623 0.00000 -0.03011 -0.03010 1.80436 A11 2.11977 0.00060 0.00000 0.00364 0.00357 2.12335 A12 2.12019 0.00060 0.00000 -0.00090 -0.00095 2.11924 A13 1.72863 0.00092 0.00000 -0.00219 -0.00214 1.72649 A14 2.04320 -0.00122 0.00000 -0.00271 -0.00260 2.04060 A15 1.67652 -0.00352 0.00000 -0.02511 -0.02519 1.65133 A16 1.84413 -0.00083 0.00000 -0.03382 -0.03372 1.81041 A17 2.05515 0.00013 0.00000 -0.00184 -0.00183 2.05331 A18 2.05864 -0.00003 0.00000 0.00092 0.00092 2.05957 A19 2.16928 -0.00013 0.00000 0.00081 0.00077 2.17006 A20 1.75969 -0.00045 0.00000 -0.00768 -0.00766 1.75203 A21 1.64500 -0.00232 0.00000 -0.01930 -0.01937 1.62563 A22 2.11625 0.00039 0.00000 0.00350 0.00354 2.11979 A23 2.12224 0.00062 0.00000 -0.00130 -0.00136 2.12087 A24 2.04467 -0.00102 0.00000 -0.00216 -0.00215 2.04252 A25 1.84732 -0.00099 0.00000 -0.03432 -0.03421 1.81312 A26 1.71414 -0.00141 0.00000 -0.01032 -0.01033 1.70381 A27 1.30450 0.00614 0.00000 0.02960 0.02959 1.33409 A28 1.68508 -0.00411 0.00000 -0.01452 -0.01456 1.67052 A29 2.12039 0.00111 0.00000 0.00161 0.00163 2.12202 A30 2.11635 0.00008 0.00000 -0.00092 -0.00101 2.11534 A31 2.04645 -0.00119 0.00000 -0.00069 -0.00063 2.04582 A32 1.83190 -0.00623 0.00000 -0.02962 -0.02962 1.80228 D1 0.00720 0.00081 0.00000 0.00107 0.00106 0.00826 D2 -3.13646 0.00119 0.00000 0.00445 0.00446 -3.13201 D3 1.78482 -0.00458 0.00000 -0.02181 -0.02177 1.76305 D4 -3.11751 0.00275 0.00000 0.00962 0.00961 -3.10791 D5 0.02201 0.00313 0.00000 0.01301 0.01301 0.03501 D6 -1.33990 -0.00265 0.00000 -0.01325 -0.01322 -1.35312 D7 -3.13985 0.00161 0.00000 -0.00736 -0.00733 3.13601 D8 -0.00531 -0.00037 0.00000 -0.00109 -0.00107 -0.00639 D9 -1.80073 0.00309 0.00000 0.03105 0.03103 -1.76970 D10 -0.01509 -0.00032 0.00000 -0.01586 -0.01582 -0.03091 D11 3.11944 -0.00231 0.00000 -0.00960 -0.00956 3.10988 D12 1.32403 0.00116 0.00000 0.02254 0.02254 1.34657 D13 -1.53806 -0.00066 0.00000 -0.00057 -0.00059 -1.53866 D14 1.60154 -0.00030 0.00000 0.00269 0.00268 1.60421 D15 0.07615 -0.00038 0.00000 -0.00088 -0.00085 0.07530 D16 1.96665 0.00080 0.00000 0.00121 0.00108 1.96774 D17 -2.17034 -0.00026 0.00000 -0.00541 -0.00532 -2.17565 D18 -0.12713 -0.00068 0.00000 -0.00427 -0.00427 -0.13140 D19 1.97596 0.00084 0.00000 0.00003 -0.00004 1.97592 D20 -0.12731 -0.00068 0.00000 -0.00423 -0.00423 -0.13154 D21 -2.16090 -0.00042 0.00000 -0.00688 -0.00674 -2.16764 D22 1.50910 0.00115 0.00000 0.01637 0.01637 1.52548 D23 -1.62573 0.00305 0.00000 0.01037 0.01038 -1.61535 D24 -1.97090 0.00126 0.00000 0.00020 0.00031 -1.97059 D25 2.16080 0.00133 0.00000 0.00817 0.00803 2.16883 D26 -1.96024 0.00114 0.00000 -0.00212 -0.00191 -1.96215 D27 2.17088 0.00123 0.00000 0.00623 0.00617 2.17705 D28 -1.78442 0.00238 0.00000 0.02786 0.02783 -1.75660 D29 -3.13995 0.00161 0.00000 -0.00750 -0.00746 3.13578 D30 -0.00593 -0.00054 0.00000 -0.00121 -0.00118 -0.00712 D31 1.34077 0.00045 0.00000 0.01973 0.01971 1.36048 D32 -0.01476 -0.00033 0.00000 -0.01563 -0.01557 -0.03033 D33 3.11926 -0.00247 0.00000 -0.00934 -0.00930 3.10996 D34 1.80113 -0.00523 0.00000 -0.02399 -0.02396 1.77718 D35 -3.13655 0.00115 0.00000 0.00459 0.00460 -3.13194 D36 0.00606 0.00063 0.00000 0.00053 0.00052 0.00658 D37 -1.32403 -0.00329 0.00000 -0.01582 -0.01579 -1.33982 D38 0.02148 0.00308 0.00000 0.01276 0.01277 0.03425 D39 -3.11910 0.00257 0.00000 0.00870 0.00869 -3.11041 D40 1.54634 -0.00038 0.00000 0.00947 0.00947 1.55581 D41 -1.58800 0.00166 0.00000 0.00344 0.00347 -1.58454 D42 0.07605 -0.00039 0.00000 -0.00085 -0.00083 0.07522 D43 -1.50132 -0.00214 0.00000 -0.00609 -0.00611 -1.50742 D44 1.63930 -0.00165 0.00000 -0.00218 -0.00218 1.63712 Item Value Threshold Converged? Maximum Force 0.035973 0.000450 NO RMS Force 0.007434 0.000300 NO Maximum Displacement 0.080479 0.001800 NO RMS Displacement 0.020597 0.001200 NO Predicted change in Energy=-1.942207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038669 2.175126 -0.034163 2 1 0 0.062821 3.122393 0.475034 3 6 0 1.236129 1.576527 -0.343318 4 1 0 2.170949 2.032278 -0.080128 5 1 0 1.274155 0.645379 -0.853074 6 6 0 -1.200729 1.625901 -0.309155 7 1 0 -1.298986 0.697061 -0.812941 8 1 0 -2.107917 2.120595 -0.021405 9 6 0 -0.025317 -1.128820 0.221652 10 1 0 -0.057308 -2.076088 -0.287173 11 6 0 -1.230161 -0.513898 0.509280 12 1 0 -1.269244 0.418266 1.013508 13 1 0 -2.166755 -0.957613 0.231459 14 6 0 1.206697 -0.596844 0.518100 15 1 0 1.304473 0.330848 1.026909 16 1 0 2.111569 -1.105180 0.246313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075724 0.000000 3 C 1.373975 2.106194 0.000000 4 H 2.137554 2.437367 1.072784 0.000000 5 H 2.130062 3.060523 1.062230 1.823506 0.000000 6 C 1.383248 2.109740 2.437597 3.403793 2.717042 7 H 2.140208 3.065231 2.724117 3.789495 2.573973 8 H 2.147316 2.441753 3.403275 4.280180 3.782373 9 C 3.314452 4.259669 3.037982 3.860983 2.447742 10 H 4.259817 5.255435 3.875271 4.678318 3.082113 11 C 3.022599 3.859480 3.343559 4.289284 3.077585 12 H 2.427922 3.062133 3.075620 3.954239 3.163003 13 H 3.840378 4.655835 4.281572 5.277520 3.947867 14 C 3.058284 3.891405 2.338044 2.863554 1.851428 15 H 2.475782 3.104672 1.853081 2.207074 1.906354 16 H 3.890500 4.703409 2.881946 3.154954 2.230330 6 7 8 9 10 6 C 0.000000 7 H 1.061225 0.000000 8 H 1.072620 1.818611 0.000000 9 C 3.041683 2.454884 3.867169 0.000000 10 H 3.874612 3.083594 4.678437 1.075752 0.000000 11 C 2.291166 1.794276 2.827125 1.382935 2.109588 12 H 1.792349 1.847844 2.161559 2.137257 3.063065 13 H 2.810697 2.140500 3.089137 2.148294 2.443304 14 C 3.379445 3.118382 4.319978 1.374314 2.105786 15 H 3.120619 3.208919 3.993315 2.132466 3.061796 16 H 4.328818 4.000248 5.318022 2.137159 2.435425 11 12 13 14 15 11 C 0.000000 12 H 1.060520 0.000000 13 H 1.072976 1.819388 0.000000 14 C 2.438285 2.721427 3.404776 0.000000 15 H 2.721379 2.575237 3.787123 1.062572 0.000000 16 H 3.403811 3.786737 4.280895 1.072878 1.822885 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 -1.650802 -0.038685 -0.143541 2 1 0 -2.502275 -0.060049 -0.800595 3 6 0 -1.107006 -1.237753 0.249306 4 1 0 -1.510901 -2.171041 -0.092322 5 1 0 -0.271340 -1.278597 0.903773 6 6 0 -1.157533 1.199222 0.227464 7 1 0 -0.323583 1.294704 0.876779 8 1 0 -1.601427 2.108019 -0.129692 9 6 0 1.650423 0.032962 0.143457 10 1 0 2.501933 0.062168 0.800207 11 6 0 1.086989 1.239203 -0.230755 12 1 0 0.249416 1.281055 -0.879926 13 1 0 1.476618 2.174120 0.123360 14 6 0 1.177648 -1.197350 -0.245843 15 1 0 0.345649 -1.292305 -0.899923 16 1 0 1.637598 -2.103671 0.097807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8543981 3.2082844 2.0519592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3499742007 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000290 0.002546 0.002583 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724084. 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(RHF) = -231.487486917 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0003 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 -0.001248690 0.001574429 -0.006766427 2 1 0.000093949 -0.001787171 0.002951010 3 6 -0.004111967 0.013102639 -0.018501704 4 1 0.000226402 -0.001843503 0.002195946 5 1 0.003139619 0.018320396 -0.033386882 6 6 0.006302574 0.014504706 -0.019484919 7 1 -0.002344074 0.019019592 -0.040017842 8 1 -0.000134408 -0.002197727 0.003463743 9 6 -0.001698037 -0.001646647 0.006689175 10 1 0.000166691 0.001770257 -0.002945768 11 6 0.005155259 -0.015393103 0.019272434 12 1 -0.003302220 -0.018727201 0.040333191 13 1 0.000276931 0.001826085 -0.002562243 14 6 -0.005016614 -0.012498131 0.018523153 15 1 0.002168064 -0.018298146 0.033229221 16 1 0.000326522 0.002273525 -0.002992088 ------------------------------------------------------------------- Cartesian Forces: Max 0.040333191 RMS 0.013959959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028914308 RMS 0.006135231 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04852 0.00757 0.01063 0.01199 0.01381 Eigenvalues --- 0.01455 0.01520 0.01783 0.02248 0.02466 Eigenvalues --- 0.02616 0.02781 0.02827 0.02869 0.03699 Eigenvalues --- 0.03923 0.04646 0.05168 0.06545 0.07038 Eigenvalues --- 0.07859 0.08549 0.09133 0.10030 0.14865 Eigenvalues --- 0.14922 0.15081 0.17587 0.27772 0.29034 Eigenvalues --- 0.30754 0.34910 0.37143 0.38715 0.39062 Eigenvalues --- 0.39963 0.40334 0.40398 0.40422 0.45349 Eigenvalues --- 0.46515 0.54562 Eigenvectors required to have negative eigenvalues: R10 R11 A27 A9 A32 1 -0.25461 -0.25208 -0.20453 -0.20306 0.20273 A10 A16 A25 R7 R6 1 0.20160 -0.19650 -0.19557 0.18707 0.18407 RFO step: Lambda0=3.808573537D-04 Lambda=-4.36799938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02076157 RMS(Int)= 0.00026033 Iteration 2 RMS(Cart)= 0.00036156 RMS(Int)= 0.00005857 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03282 -0.00017 0.00000 0.00015 0.00015 2.03297 R2 2.59644 -0.00174 0.00000 -0.00636 -0.00635 2.59008 R3 2.61396 -0.00322 0.00000 0.00202 0.00202 2.61598 R4 2.02727 -0.00005 0.00000 0.00002 0.00002 2.02729 R5 2.00732 0.00068 0.00000 -0.00265 -0.00264 2.00469 R6 3.50182 0.02874 0.00000 0.13317 0.13315 3.63496 R7 3.49869 0.02891 0.00000 0.13385 0.13384 3.63253 R8 2.00542 -0.00147 0.00000 -0.00491 -0.00492 2.00051 R9 2.02696 0.00003 0.00000 -0.00005 -0.00005 2.02691 R10 3.38705 0.02305 0.00000 0.09348 0.09350 3.48055 R11 3.39069 0.02289 0.00000 0.09308 0.09308 3.48377 R12 3.49192 0.02216 0.00000 0.16009 0.16012 3.65203 R13 2.03288 -0.00017 0.00000 0.00016 0.00016 2.03304 R14 2.61337 -0.00357 0.00000 0.00207 0.00206 2.61543 R15 2.59708 -0.00140 0.00000 -0.00637 -0.00636 2.59071 R16 2.00409 -0.00143 0.00000 -0.00457 -0.00459 1.99951 R17 2.02763 -0.00033 0.00000 -0.00039 -0.00039 2.02724 R18 2.00797 0.00090 0.00000 -0.00270 -0.00269 2.00528 R19 2.02745 -0.00004 0.00000 0.00004 0.00004 2.02748 A1 2.06075 -0.00015 0.00000 0.00087 0.00088 2.06163 A2 2.05315 0.00001 0.00000 -0.00192 -0.00191 2.05124 A3 2.16902 0.00011 0.00000 0.00087 0.00082 2.16984 A4 2.11666 0.00025 0.00000 -0.00009 -0.00018 2.11649 A5 2.11892 0.00041 0.00000 0.00036 0.00044 2.11935 A6 1.73010 -0.00258 0.00000 -0.01701 -0.01704 1.71306 A7 2.04760 -0.00065 0.00000 -0.00028 -0.00029 2.04731 A8 1.64289 -0.00265 0.00000 -0.01048 -0.01050 1.63239 A9 1.33282 0.00600 0.00000 0.03522 0.03523 1.36805 A10 1.80436 -0.00597 0.00000 -0.03553 -0.03553 1.76883 A11 2.12335 0.00044 0.00000 0.00393 0.00383 2.12718 A12 2.11924 0.00036 0.00000 -0.00173 -0.00183 2.11741 A13 1.72649 0.00039 0.00000 -0.00433 -0.00430 1.72219 A14 2.04060 -0.00080 0.00000 -0.00219 -0.00208 2.03852 A15 1.65133 -0.00317 0.00000 -0.02671 -0.02684 1.62449 A16 1.81041 -0.00190 0.00000 -0.04467 -0.04463 1.76578 A17 2.05331 0.00006 0.00000 -0.00204 -0.00203 2.05129 A18 2.05957 -0.00013 0.00000 0.00068 0.00070 2.06026 A19 2.17006 0.00004 0.00000 0.00120 0.00114 2.17120 A20 1.75203 -0.00069 0.00000 -0.00955 -0.00956 1.74248 A21 1.62563 -0.00220 0.00000 -0.02122 -0.02133 1.60430 A22 2.11979 0.00032 0.00000 0.00402 0.00405 2.12384 A23 2.12087 0.00036 0.00000 -0.00211 -0.00222 2.11866 A24 2.04252 -0.00068 0.00000 -0.00189 -0.00190 2.04062 A25 1.81312 -0.00202 0.00000 -0.04517 -0.04511 1.76800 A26 1.70381 -0.00149 0.00000 -0.01247 -0.01250 1.69132 A27 1.33409 0.00590 0.00000 0.03495 0.03495 1.36904 A28 1.67052 -0.00355 0.00000 -0.01435 -0.01437 1.65615 A29 2.12202 0.00076 0.00000 0.00077 0.00077 2.12279 A30 2.11534 0.00009 0.00000 -0.00025 -0.00033 2.11501 A31 2.04582 -0.00085 0.00000 -0.00054 -0.00048 2.04534 A32 1.80228 -0.00595 0.00000 -0.03504 -0.03505 1.76723 D1 0.00826 0.00053 0.00000 -0.00113 -0.00114 0.00712 D2 -3.13201 0.00128 0.00000 0.00649 0.00650 -3.12551 D3 1.76305 -0.00426 0.00000 -0.02477 -0.02473 1.73832 D4 -3.10791 0.00208 0.00000 0.00740 0.00738 -3.10053 D5 0.03501 0.00283 0.00000 0.01502 0.01502 0.05003 D6 -1.35312 -0.00271 0.00000 -0.01624 -0.01621 -1.36933 D7 3.13601 0.00078 0.00000 -0.01334 -0.01335 3.12266 D8 -0.00639 -0.00025 0.00000 0.00113 0.00116 -0.00523 D9 -1.76970 0.00321 0.00000 0.03662 0.03665 -1.73305 D10 -0.03091 -0.00077 0.00000 -0.02180 -0.02179 -0.05270 D11 3.10988 -0.00179 0.00000 -0.00733 -0.00728 3.10260 D12 1.34657 0.00167 0.00000 0.02816 0.02821 1.37478 D13 -1.53866 -0.00071 0.00000 -0.00108 -0.00112 -1.53978 D14 1.60421 0.00000 0.00000 0.00625 0.00623 1.61044 D15 0.07530 -0.00027 0.00000 -0.00027 -0.00026 0.07504 D16 1.96774 0.00060 0.00000 0.00033 0.00014 1.96788 D17 -2.17565 -0.00026 0.00000 -0.00545 -0.00537 -2.18102 D18 -0.13140 -0.00057 0.00000 -0.00479 -0.00479 -0.13619 D19 1.97592 0.00059 0.00000 -0.00102 -0.00114 1.97478 D20 -0.13154 -0.00056 0.00000 -0.00475 -0.00475 -0.13629 D21 -2.16764 -0.00041 0.00000 -0.00702 -0.00688 -2.17452 D22 1.52548 0.00127 0.00000 0.02034 0.02038 1.54585 D23 -1.61535 0.00225 0.00000 0.00649 0.00649 -1.60885 D24 -1.97059 0.00093 0.00000 -0.00130 -0.00119 -1.97178 D25 2.16883 0.00124 0.00000 0.00773 0.00754 2.17637 D26 -1.96215 0.00080 0.00000 -0.00368 -0.00343 -1.96558 D27 2.17705 0.00111 0.00000 0.00564 0.00556 2.18261 D28 -1.75660 0.00265 0.00000 0.03363 0.03363 -1.72296 D29 3.13578 0.00077 0.00000 -0.01352 -0.01351 3.12227 D30 -0.00712 -0.00037 0.00000 0.00106 0.00109 -0.00602 D31 1.36048 0.00110 0.00000 0.02556 0.02557 1.38606 D32 -0.03033 -0.00077 0.00000 -0.02160 -0.02157 -0.05190 D33 3.10996 -0.00191 0.00000 -0.00702 -0.00696 3.10300 D34 1.77718 -0.00478 0.00000 -0.02691 -0.02688 1.75030 D35 -3.13194 0.00126 0.00000 0.00664 0.00666 -3.12529 D36 0.00658 0.00040 0.00000 -0.00163 -0.00163 0.00495 D37 -1.33982 -0.00324 0.00000 -0.01877 -0.01875 -1.35857 D38 0.03425 0.00280 0.00000 0.01478 0.01479 0.04903 D39 -3.11041 0.00195 0.00000 0.00651 0.00650 -3.10391 D40 1.55581 0.00004 0.00000 0.01377 0.01382 1.56963 D41 -1.58454 0.00113 0.00000 -0.00018 -0.00016 -1.58470 D42 0.07522 -0.00027 0.00000 -0.00024 -0.00024 0.07498 D43 -1.50742 -0.00192 0.00000 -0.00653 -0.00656 -1.51398 D44 1.63712 -0.00110 0.00000 0.00143 0.00141 1.63853 Item Value Threshold Converged? Maximum Force 0.028914 0.000450 NO RMS Force 0.006135 0.000300 NO Maximum Displacement 0.083635 0.001800 NO RMS Displacement 0.020821 0.001200 NO Predicted change in Energy=-1.621327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040702 2.174283 -0.043338 2 1 0 0.061015 3.110824 0.485653 3 6 0 1.237049 1.587226 -0.363804 4 1 0 2.170395 2.040748 -0.091647 5 1 0 1.278417 0.671252 -0.897332 6 6 0 -1.198416 1.623240 -0.321312 7 1 0 -1.299095 0.713198 -0.852698 8 1 0 -2.105304 2.108370 -0.016911 9 6 0 -0.025139 -1.127744 0.230763 10 1 0 -0.059743 -2.064258 -0.297604 11 6 0 -1.230292 -0.512828 0.522338 12 1 0 -1.273712 0.400794 1.054289 13 1 0 -2.165466 -0.948743 0.228640 14 6 0 1.204897 -0.605809 0.537507 15 1 0 1.305153 0.306638 1.069883 16 1 0 2.108583 -1.111261 0.256471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075804 0.000000 3 C 1.370614 2.103802 0.000000 4 H 2.134423 2.434712 1.072794 0.000000 5 H 2.126111 3.057160 1.060835 1.822162 0.000000 6 C 1.384315 2.109565 2.436102 3.402344 2.715287 7 H 2.141235 3.064260 2.726714 3.791959 2.578240 8 H 2.147180 2.439348 3.400477 4.276887 3.780214 9 C 3.314037 4.247098 3.052488 3.868289 2.491634 10 H 4.247348 5.235412 3.875485 4.676217 3.103765 11 C 3.025885 3.847034 3.359054 4.296790 3.116268 12 H 2.465306 3.073940 3.118097 3.983026 3.224180 13 H 3.833332 4.637171 4.284768 5.276299 3.968945 14 C 3.069469 3.889025 2.371244 2.886570 1.922252 15 H 2.515193 3.122925 1.923539 2.259410 2.000898 16 H 3.893689 4.697984 2.902782 3.171776 2.279865 6 7 8 9 10 6 C 0.000000 7 H 1.058624 0.000000 8 H 1.072593 1.815218 0.000000 9 C 3.041263 2.487151 3.854978 0.000000 10 H 3.859375 3.091664 4.655526 1.075838 0.000000 11 C 2.296857 1.843529 2.815513 1.384027 2.109365 12 H 1.841826 1.932573 2.180557 2.138588 3.062321 13 H 2.802273 2.163779 3.067548 2.147801 2.440364 14 C 3.388531 3.153162 4.316431 1.370947 2.103283 15 H 3.152257 3.262471 4.007315 2.128673 3.058448 16 H 4.329846 4.021340 5.310141 2.133940 2.432455 11 12 13 14 15 11 C 0.000000 12 H 1.058093 0.000000 13 H 1.072768 1.816086 0.000000 14 C 2.437011 2.724668 3.401816 0.000000 15 H 2.720259 2.580631 3.785349 1.061147 0.000000 16 H 3.402483 3.789821 4.277228 1.072898 1.821421 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 -1.650164 -0.032939 -0.150812 2 1 0 -2.481160 -0.046050 -0.833914 3 6 0 -1.128974 -1.233656 0.255658 4 1 0 -1.529865 -2.163341 -0.099109 5 1 0 -0.319103 -1.282204 0.939122 6 6 0 -1.153815 1.202176 0.229266 7 1 0 -0.349225 1.295705 0.910861 8 1 0 -1.577782 2.113016 -0.146337 9 6 0 1.649607 0.025771 0.150692 10 1 0 2.480703 0.053178 0.833301 11 6 0 1.095994 1.235127 -0.232062 12 1 0 0.288170 1.285707 -0.913548 13 1 0 1.475821 2.166507 0.140892 14 6 0 1.186914 -1.200100 -0.252609 15 1 0 0.380127 -1.293191 -0.935590 16 1 0 1.634941 -2.107598 0.103524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8345268 3.1820206 2.0462634 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8123986510 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000281 0.002437 0.002147 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724056. 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(RHF) = -231.503923834 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0005 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 -0.001220222 0.001993953 -0.005714083 2 1 0.000124069 -0.001654447 0.002726197 3 6 -0.003078417 0.008805484 -0.014257580 4 1 0.000155096 -0.001376462 0.001588636 5 1 0.002814563 0.014921137 -0.028705231 6 6 0.004828289 0.009424736 -0.014872615 7 1 -0.002062749 0.015918403 -0.037105196 8 1 -0.000017105 -0.001653002 0.002694227 9 6 -0.001528773 -0.002051290 0.005675351 10 1 0.000178392 0.001637713 -0.002720957 11 6 0.004024523 -0.010043934 0.014720999 12 1 -0.002854701 -0.015662651 0.037345297 13 1 0.000221994 0.001321204 -0.001973821 14 6 -0.003751115 -0.008360694 0.014290909 15 1 0.001943950 -0.014966988 0.028565035 16 1 0.000222205 0.001746838 -0.002257168 ------------------------------------------------------------------- Cartesian Forces: Max 0.037345297 RMS 0.011860292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023358385 RMS 0.005151989 Search for a saddle point. Step number 5 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04851 0.00756 0.01063 0.01084 0.01199 Eigenvalues --- 0.01429 0.01519 0.01778 0.02210 0.02459 Eigenvalues --- 0.02612 0.02758 0.02778 0.02824 0.03685 Eigenvalues --- 0.03916 0.04589 0.05154 0.06497 0.07026 Eigenvalues --- 0.07847 0.08525 0.09114 0.10012 0.14854 Eigenvalues --- 0.14910 0.15076 0.17553 0.27661 0.29002 Eigenvalues --- 0.30655 0.34898 0.37130 0.38714 0.39062 Eigenvalues --- 0.39963 0.40334 0.40398 0.40422 0.45345 Eigenvalues --- 0.46511 0.54558 Eigenvectors required to have negative eigenvalues: R10 R11 A27 A9 A32 1 -0.25418 -0.25171 -0.20535 -0.20396 0.20359 A10 A16 A25 R7 R6 1 0.20252 -0.19483 -0.19383 0.18331 0.18051 RFO step: Lambda0=2.066211150D-04 Lambda=-3.83880625D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.02155700 RMS(Int)= 0.00032945 Iteration 2 RMS(Cart)= 0.00046110 RMS(Int)= 0.00007259 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 -0.00010 0.00000 0.00019 0.00019 2.03316 R2 2.59008 -0.00090 0.00000 -0.00372 -0.00371 2.58638 R3 2.61598 -0.00218 0.00000 0.00135 0.00135 2.61732 R4 2.02729 -0.00004 0.00000 -0.00014 -0.00014 2.02715 R5 2.00469 0.00062 0.00000 -0.00129 -0.00128 2.00341 R6 3.63496 0.02323 0.00000 0.12065 0.12063 3.75559 R7 3.63253 0.02336 0.00000 0.12128 0.12127 3.75380 R8 2.00051 -0.00120 0.00000 -0.00496 -0.00494 1.99557 R9 2.02691 0.00003 0.00000 -0.00008 -0.00008 2.02683 R10 3.48055 0.01851 0.00000 0.08838 0.08846 3.56900 R11 3.48377 0.01839 0.00000 0.08779 0.08784 3.57161 R12 3.65203 0.02067 0.00000 0.17103 0.17091 3.82294 R13 2.03304 -0.00010 0.00000 0.00018 0.00018 2.03322 R14 2.61543 -0.00239 0.00000 0.00140 0.00139 2.61683 R15 2.59071 -0.00069 0.00000 -0.00377 -0.00376 2.58695 R16 1.99951 -0.00116 0.00000 -0.00473 -0.00472 1.99479 R17 2.02724 -0.00019 0.00000 -0.00027 -0.00027 2.02697 R18 2.00528 0.00075 0.00000 -0.00135 -0.00134 2.00393 R19 2.02748 -0.00004 0.00000 -0.00013 -0.00013 2.02735 A1 2.06163 -0.00022 0.00000 -0.00015 -0.00013 2.06150 A2 2.05124 -0.00003 0.00000 -0.00136 -0.00133 2.04991 A3 2.16984 0.00022 0.00000 0.00127 0.00120 2.17104 A4 2.11649 0.00019 0.00000 0.00010 -0.00001 2.11648 A5 2.11935 0.00028 0.00000 0.00068 0.00075 2.12010 A6 1.71306 -0.00244 0.00000 -0.01889 -0.01893 1.69413 A7 2.04731 -0.00048 0.00000 -0.00088 -0.00091 2.04640 A8 1.63239 -0.00234 0.00000 -0.01242 -0.01243 1.61996 A9 1.36805 0.00579 0.00000 0.04417 0.04418 1.41223 A10 1.76883 -0.00578 0.00000 -0.04448 -0.04448 1.72434 A11 2.12718 0.00032 0.00000 0.00339 0.00324 2.13042 A12 2.11741 0.00019 0.00000 -0.00223 -0.00236 2.11505 A13 1.72219 -0.00007 0.00000 -0.00715 -0.00717 1.71503 A14 2.03852 -0.00051 0.00000 -0.00140 -0.00132 2.03720 A15 1.62449 -0.00292 0.00000 -0.02572 -0.02585 1.59864 A16 1.76578 -0.00297 0.00000 -0.05278 -0.05280 1.71298 A17 2.05129 0.00001 0.00000 -0.00137 -0.00134 2.04995 A18 2.06026 -0.00019 0.00000 -0.00010 -0.00007 2.06019 A19 2.17120 0.00015 0.00000 0.00125 0.00115 2.17235 A20 1.74248 -0.00091 0.00000 -0.01171 -0.01177 1.73071 A21 1.60430 -0.00216 0.00000 -0.02116 -0.02127 1.58303 A22 2.12384 0.00026 0.00000 0.00360 0.00358 2.12742 A23 2.11866 0.00018 0.00000 -0.00249 -0.00262 2.11603 A24 2.04062 -0.00044 0.00000 -0.00135 -0.00139 2.03923 A25 1.76800 -0.00306 0.00000 -0.05331 -0.05332 1.71468 A26 1.69132 -0.00157 0.00000 -0.01445 -0.01447 1.67685 A27 1.36904 0.00571 0.00000 0.04391 0.04392 1.41296 A28 1.65615 -0.00307 0.00000 -0.01646 -0.01649 1.63966 A29 2.12279 0.00049 0.00000 0.00075 0.00072 2.12350 A30 2.11501 0.00010 0.00000 0.00013 0.00002 2.11503 A31 2.04534 -0.00060 0.00000 -0.00102 -0.00095 2.04438 A32 1.76723 -0.00574 0.00000 -0.04404 -0.04405 1.72318 D1 0.00712 0.00029 0.00000 -0.00319 -0.00321 0.00391 D2 -3.12551 0.00134 0.00000 0.01053 0.01053 -3.11498 D3 1.73832 -0.00401 0.00000 -0.03006 -0.03001 1.70831 D4 -3.10053 0.00154 0.00000 0.00528 0.00524 -3.09529 D5 0.05003 0.00258 0.00000 0.01900 0.01898 0.06901 D6 -1.36933 -0.00277 0.00000 -0.02159 -0.02156 -1.39089 D7 3.12266 -0.00001 0.00000 -0.01768 -0.01771 3.10495 D8 -0.00523 -0.00007 0.00000 0.00429 0.00432 -0.00092 D9 -1.73305 0.00343 0.00000 0.04022 0.04026 -1.69279 D10 -0.05270 -0.00126 0.00000 -0.02608 -0.02609 -0.07878 D11 3.10260 -0.00131 0.00000 -0.00411 -0.00406 3.09854 D12 1.37478 0.00218 0.00000 0.03182 0.03189 1.40667 D13 -1.53978 -0.00073 0.00000 -0.00409 -0.00416 -1.54394 D14 1.61044 0.00027 0.00000 0.00910 0.00904 1.61948 D15 0.07504 -0.00019 0.00000 0.00001 0.00002 0.07506 D16 1.96788 0.00043 0.00000 0.00088 0.00063 1.96850 D17 -2.18102 -0.00026 0.00000 -0.00469 -0.00461 -2.18563 D18 -0.13619 -0.00049 0.00000 -0.00472 -0.00473 -0.14091 D19 1.97478 0.00038 0.00000 -0.00071 -0.00086 1.97392 D20 -0.13629 -0.00049 0.00000 -0.00468 -0.00470 -0.14099 D21 -2.17452 -0.00040 0.00000 -0.00638 -0.00621 -2.18073 D22 1.54585 0.00148 0.00000 0.02196 0.02204 1.56789 D23 -1.60885 0.00153 0.00000 0.00093 0.00093 -1.60792 D24 -1.97178 0.00064 0.00000 -0.00165 -0.00150 -1.97328 D25 2.17637 0.00108 0.00000 0.00730 0.00712 2.18350 D26 -1.96558 0.00051 0.00000 -0.00368 -0.00340 -1.96897 D27 2.18261 0.00095 0.00000 0.00541 0.00534 2.18795 D28 -1.72296 0.00298 0.00000 0.03773 0.03775 -1.68521 D29 3.12227 -0.00001 0.00000 -0.01780 -0.01782 3.10445 D30 -0.00602 -0.00015 0.00000 0.00414 0.00417 -0.00185 D31 1.38606 0.00174 0.00000 0.02951 0.02956 1.41562 D32 -0.05190 -0.00125 0.00000 -0.02602 -0.02601 -0.07791 D33 3.10300 -0.00139 0.00000 -0.00408 -0.00402 3.09898 D34 1.75030 -0.00443 0.00000 -0.03229 -0.03225 1.71805 D35 -3.12529 0.00133 0.00000 0.01058 0.01060 -3.11469 D36 0.00495 0.00020 0.00000 -0.00352 -0.00353 0.00143 D37 -1.35857 -0.00319 0.00000 -0.02401 -0.02399 -1.38256 D38 0.04903 0.00258 0.00000 0.01886 0.01885 0.06789 D39 -3.10391 0.00145 0.00000 0.00476 0.00473 -3.09918 D40 1.56963 0.00050 0.00000 0.01630 0.01639 1.58602 D41 -1.58470 0.00063 0.00000 -0.00471 -0.00469 -1.58940 D42 0.07498 -0.00019 0.00000 0.00004 0.00004 0.07502 D43 -1.51398 -0.00172 0.00000 -0.00951 -0.00956 -1.52354 D44 1.63853 -0.00063 0.00000 0.00405 0.00401 1.64254 Item Value Threshold Converged? Maximum Force 0.023358 0.000450 NO RMS Force 0.005152 0.000300 NO Maximum Displacement 0.088653 0.001800 NO RMS Displacement 0.021704 0.001200 NO Predicted change in Energy=-1.406810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041905 2.166533 -0.050652 2 1 0 0.059571 3.091169 0.499166 3 6 0 1.238273 1.590656 -0.382735 4 1 0 2.170213 2.041871 -0.102341 5 1 0 1.283311 0.692538 -0.944245 6 6 0 -1.196863 1.615022 -0.332774 7 1 0 -1.300337 0.727451 -0.895502 8 1 0 -2.102889 2.092282 -0.013858 9 6 0 -0.025410 -1.119969 0.237990 10 1 0 -0.061580 -2.044537 -0.311102 11 6 0 -1.230689 -0.506119 0.534743 12 1 0 -1.278743 0.385201 1.098233 13 1 0 -2.164244 -0.935538 0.227176 14 6 0 1.203751 -0.607678 0.555418 15 1 0 1.306294 0.286845 1.115633 16 1 0 2.106482 -1.109800 0.265747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075902 0.000000 3 C 1.368653 2.102053 0.000000 4 H 2.132582 2.432621 1.072720 0.000000 5 H 2.124207 3.055226 1.060159 1.821015 0.000000 6 C 1.385028 2.109445 2.435771 3.401837 2.715905 7 H 2.141574 3.062942 2.729944 3.794934 2.584344 8 H 2.146394 2.436638 3.398686 4.274315 3.780378 9 C 3.299839 4.220085 3.054453 3.864429 2.528955 10 H 4.220386 5.200644 3.861267 4.660817 3.114673 11 C 3.017490 3.821847 3.366602 4.297006 3.153471 12 H 2.497437 3.077698 3.159392 4.010140 3.290941 13 H 3.816690 4.608004 4.281445 5.268876 3.988545 14 C 3.068135 3.872180 2.390396 2.895998 1.986424 15 H 2.547965 3.130269 1.987374 2.304329 2.099574 16 H 3.885478 4.678939 2.909773 3.173732 2.321661 6 7 8 9 10 6 C 0.000000 7 H 1.056008 0.000000 8 H 1.072552 1.812223 0.000000 9 C 3.029563 2.514598 3.833785 0.000000 10 H 3.831673 3.091919 4.622616 1.075935 0.000000 11 C 2.291936 1.890012 2.795243 1.384764 2.109266 12 H 1.888636 2.023013 2.197746 2.139252 3.061265 13 H 2.784731 2.184554 3.038019 2.146798 2.437379 14 C 3.390019 3.187193 4.306707 1.368956 2.101544 15 H 3.182409 3.321645 4.019686 2.126692 3.056468 16 H 4.323768 4.041090 5.296255 2.132097 2.430428 11 12 13 14 15 11 C 0.000000 12 H 1.055596 0.000000 13 H 1.072624 1.813065 0.000000 14 C 2.436645 2.728229 3.399797 0.000000 15 H 2.720755 2.586966 3.785261 1.060437 0.000000 16 H 3.401985 3.793127 4.274453 1.072828 1.820226 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 -1.642414 -0.027745 -0.158559 2 1 0 -2.451136 -0.034542 -0.868127 3 6 0 -1.142869 -1.230723 0.261571 4 1 0 -1.539923 -2.157201 -0.105464 5 1 0 -0.362668 -1.286550 0.977187 6 6 0 -1.145537 1.204859 0.231443 7 1 0 -0.375186 1.297596 0.947761 8 1 0 -1.551981 2.116742 -0.160528 9 6 0 1.641812 0.020118 0.158473 10 1 0 2.450693 0.045424 0.867492 11 6 0 1.098524 1.231958 -0.233772 12 1 0 0.325383 1.290771 -0.950064 13 1 0 1.469193 2.159963 0.156013 14 6 0 1.189991 -1.202840 -0.258986 15 1 0 0.412350 -1.294620 -0.974093 16 1 0 1.626236 -2.111343 0.108805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8094140 3.1828172 2.0515076 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5757605316 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000265 0.002367 0.001791 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724056. 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(RHF) = -231.518186712 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0007 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 -0.000423627 0.002342945 -0.005156338 2 1 0.000129233 -0.001611530 0.002621639 3 6 -0.002879535 0.005200785 -0.011051441 4 1 0.000120112 -0.000971798 0.001145055 5 1 0.002511112 0.012615940 -0.025111351 6 6 0.003651131 0.004873491 -0.010895640 7 1 -0.001939641 0.013568372 -0.035120766 8 1 0.000026409 -0.001200817 0.001972679 9 6 -0.000636199 -0.002417393 0.005143564 10 1 0.000173129 0.001598271 -0.002617118 11 6 0.003104298 -0.005308318 0.010771939 12 1 -0.002559325 -0.013334611 0.035314076 13 1 0.000161954 0.000911567 -0.001400354 14 6 -0.003338076 -0.004855445 0.011102884 15 1 0.001739984 -0.012701619 0.024984714 16 1 0.000159041 0.001290162 -0.001703542 ------------------------------------------------------------------- Cartesian Forces: Max 0.035314076 RMS 0.010369655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019677297 RMS 0.004452557 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04892 0.00711 0.00756 0.01061 0.01197 Eigenvalues --- 0.01423 0.01518 0.01776 0.02193 0.02452 Eigenvalues --- 0.02606 0.02703 0.02772 0.02821 0.03659 Eigenvalues --- 0.03905 0.04533 0.05132 0.06508 0.07006 Eigenvalues --- 0.07828 0.08500 0.09081 0.09982 0.14835 Eigenvalues --- 0.14894 0.15070 0.17510 0.27489 0.28955 Eigenvalues --- 0.30501 0.34873 0.37125 0.38713 0.39061 Eigenvalues --- 0.39962 0.40333 0.40398 0.40421 0.45336 Eigenvalues --- 0.46506 0.54553 Eigenvectors required to have negative eigenvalues: R10 R11 A16 A25 A27 1 -0.24686 -0.24449 -0.20033 -0.19931 -0.19845 A9 A32 A10 R7 R6 1 -0.19710 0.19677 0.19571 0.18927 0.18661 RFO step: Lambda0=4.439400459D-06 Lambda=-3.53655849D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.02327619 RMS(Int)= 0.00040655 Iteration 2 RMS(Cart)= 0.00056546 RMS(Int)= 0.00009114 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00004 0.00000 0.00022 0.00022 2.03338 R2 2.58638 -0.00088 0.00000 0.00056 0.00058 2.58696 R3 2.61732 -0.00120 0.00000 -0.00188 -0.00189 2.61543 R4 2.02715 -0.00001 0.00000 -0.00026 -0.00026 2.02689 R5 2.00341 0.00031 0.00000 -0.00086 -0.00084 2.00257 R6 3.75559 0.01902 0.00000 0.10416 0.10416 3.85975 R7 3.75380 0.01913 0.00000 0.10467 0.10468 3.85848 R8 1.99557 -0.00101 0.00000 -0.00493 -0.00491 1.99066 R9 2.02683 0.00003 0.00000 -0.00001 -0.00001 2.02682 R10 3.56900 0.01487 0.00000 0.08730 0.08738 3.65638 R11 3.57161 0.01478 0.00000 0.08652 0.08658 3.65818 R12 3.82294 0.01968 0.00000 0.17499 0.17481 3.99775 R13 2.03322 -0.00004 0.00000 0.00020 0.00020 2.03343 R14 2.61683 -0.00132 0.00000 -0.00184 -0.00187 2.61496 R15 2.58695 -0.00076 0.00000 0.00048 0.00049 2.58744 R16 1.99479 -0.00097 0.00000 -0.00477 -0.00475 1.99003 R17 2.02697 -0.00010 0.00000 -0.00011 -0.00011 2.02686 R18 2.00393 0.00038 0.00000 -0.00093 -0.00090 2.00303 R19 2.02735 -0.00001 0.00000 -0.00026 -0.00026 2.02709 A1 2.06150 -0.00023 0.00000 -0.00172 -0.00167 2.05983 A2 2.04991 -0.00006 0.00000 -0.00003 0.00001 2.04991 A3 2.17104 0.00025 0.00000 0.00145 0.00134 2.17238 A4 2.11648 0.00009 0.00000 -0.00048 -0.00067 2.11581 A5 2.12010 0.00025 0.00000 0.00208 0.00211 2.12222 A6 1.69413 -0.00234 0.00000 -0.02034 -0.02039 1.67374 A7 2.04640 -0.00036 0.00000 -0.00203 -0.00208 2.04432 A8 1.61996 -0.00210 0.00000 -0.01701 -0.01702 1.60294 A9 1.41223 0.00569 0.00000 0.05787 0.05786 1.47009 A10 1.72434 -0.00569 0.00000 -0.05809 -0.05807 1.66628 A11 2.13042 0.00018 0.00000 0.00177 0.00158 2.13199 A12 2.11505 0.00011 0.00000 -0.00202 -0.00214 2.11291 A13 1.71503 -0.00047 0.00000 -0.01043 -0.01052 1.70451 A14 2.03720 -0.00032 0.00000 -0.00052 -0.00049 2.03671 A15 1.59864 -0.00277 0.00000 -0.02178 -0.02187 1.57677 A16 1.71298 -0.00401 0.00000 -0.05579 -0.05588 1.65710 A17 2.04995 -0.00003 0.00000 0.00016 0.00021 2.05016 A18 2.06019 -0.00020 0.00000 -0.00139 -0.00134 2.05885 A19 2.17235 0.00020 0.00000 0.00093 0.00080 2.17316 A20 1.73071 -0.00113 0.00000 -0.01405 -0.01417 1.71653 A21 1.58303 -0.00216 0.00000 -0.01858 -0.01865 1.56438 A22 2.12742 0.00016 0.00000 0.00194 0.00185 2.12927 A23 2.11603 0.00010 0.00000 -0.00208 -0.00221 2.11382 A24 2.03923 -0.00029 0.00000 -0.00061 -0.00067 2.03856 A25 1.71468 -0.00408 0.00000 -0.05635 -0.05643 1.65826 A26 1.67685 -0.00166 0.00000 -0.01600 -0.01602 1.66082 A27 1.41296 0.00563 0.00000 0.05766 0.05764 1.47060 A28 1.63966 -0.00270 0.00000 -0.02141 -0.02144 1.61822 A29 2.12350 0.00035 0.00000 0.00181 0.00170 2.12520 A30 2.11503 0.00004 0.00000 -0.00023 -0.00042 2.11461 A31 2.04438 -0.00043 0.00000 -0.00205 -0.00196 2.04242 A32 1.72318 -0.00565 0.00000 -0.05773 -0.05772 1.66546 D1 0.00391 0.00010 0.00000 -0.00517 -0.00521 -0.00130 D2 -3.11498 0.00143 0.00000 0.01752 0.01753 -3.09745 D3 1.70831 -0.00385 0.00000 -0.03828 -0.03823 1.67008 D4 -3.09529 0.00113 0.00000 0.00343 0.00337 -3.09192 D5 0.06901 0.00246 0.00000 0.02613 0.02610 0.09511 D6 -1.39089 -0.00282 0.00000 -0.02967 -0.02965 -1.42054 D7 3.10495 -0.00070 0.00000 -0.01853 -0.01856 3.08639 D8 -0.00092 0.00017 0.00000 0.00791 0.00793 0.00701 D9 -1.69279 0.00374 0.00000 0.04080 0.04083 -1.65195 D10 -0.07878 -0.00173 0.00000 -0.02712 -0.02712 -0.10591 D11 3.09854 -0.00086 0.00000 -0.00068 -0.00064 3.09790 D12 1.40667 0.00270 0.00000 0.03221 0.03227 1.43893 D13 -1.54394 -0.00078 0.00000 -0.01113 -0.01127 -1.55522 D14 1.61948 0.00049 0.00000 0.01067 0.01056 1.63004 D15 0.07506 -0.00014 0.00000 -0.00038 -0.00034 0.07472 D16 1.96850 0.00035 0.00000 0.00390 0.00359 1.97210 D17 -2.18563 -0.00025 0.00000 -0.00235 -0.00221 -2.18784 D18 -0.14091 -0.00044 0.00000 -0.00332 -0.00338 -0.14430 D19 1.97392 0.00028 0.00000 0.00210 0.00192 1.97584 D20 -0.14099 -0.00044 0.00000 -0.00330 -0.00336 -0.14435 D21 -2.18073 -0.00037 0.00000 -0.00410 -0.00384 -2.18456 D22 1.56789 0.00171 0.00000 0.01964 0.01972 1.58761 D23 -1.60792 0.00088 0.00000 -0.00572 -0.00571 -1.61363 D24 -1.97328 0.00044 0.00000 0.00041 0.00060 -1.97268 D25 2.18350 0.00091 0.00000 0.00784 0.00771 2.19121 D26 -1.96897 0.00034 0.00000 -0.00099 -0.00068 -1.96966 D27 2.18795 0.00079 0.00000 0.00641 0.00636 2.19432 D28 -1.68521 0.00338 0.00000 0.03905 0.03907 -1.64614 D29 3.10445 -0.00069 0.00000 -0.01852 -0.01854 3.08590 D30 -0.00185 0.00012 0.00000 0.00758 0.00761 0.00576 D31 1.41562 0.00235 0.00000 0.03025 0.03029 1.44591 D32 -0.07791 -0.00173 0.00000 -0.02732 -0.02732 -0.10523 D33 3.09898 -0.00092 0.00000 -0.00121 -0.00117 3.09781 D34 1.71805 -0.00419 0.00000 -0.04067 -0.04064 1.67741 D35 -3.11469 0.00143 0.00000 0.01742 0.01743 -3.09726 D36 0.00143 0.00004 0.00000 -0.00521 -0.00524 -0.00381 D37 -1.38256 -0.00316 0.00000 -0.03186 -0.03186 -1.41442 D38 0.06789 0.00246 0.00000 0.02623 0.02621 0.09410 D39 -3.09918 0.00108 0.00000 0.00360 0.00354 -3.09563 D40 1.58602 0.00094 0.00000 0.01528 0.01537 1.60139 D41 -1.58940 0.00017 0.00000 -0.00977 -0.00974 -1.59914 D42 0.07502 -0.00014 0.00000 -0.00036 -0.00032 0.07470 D43 -1.52354 -0.00157 0.00000 -0.01649 -0.01660 -1.54014 D44 1.64254 -0.00025 0.00000 0.00524 0.00516 1.64770 Item Value Threshold Converged? Maximum Force 0.019677 0.000450 NO RMS Force 0.004453 0.000300 NO Maximum Displacement 0.096436 0.001800 NO RMS Displacement 0.023528 0.001200 NO Predicted change in Energy=-1.274854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042072 2.151376 -0.056070 2 1 0 0.060891 3.062682 0.515758 3 6 0 1.239095 1.582991 -0.399773 4 1 0 2.170265 2.030031 -0.110794 5 1 0 1.287446 0.707759 -0.995277 6 6 0 -1.196189 1.604215 -0.343919 7 1 0 -1.303329 0.741764 -0.939212 8 1 0 -2.100434 2.077013 -0.013529 9 6 0 -0.026252 -1.105119 0.243327 10 1 0 -0.060309 -2.016362 -0.327940 11 6 0 -1.231472 -0.496720 0.546864 12 1 0 -1.284649 0.369592 1.143230 13 1 0 -2.162949 -0.922389 0.228188 14 6 0 1.202783 -0.598690 0.571585 15 1 0 1.306587 0.272909 1.165766 16 1 0 2.105490 -1.095124 0.272694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 C 1.368962 2.101392 0.000000 4 H 2.132352 2.430719 1.072582 0.000000 5 H 2.125346 3.055049 1.059714 1.819363 0.000000 6 C 1.384027 2.108654 2.436016 3.401276 2.719622 7 H 2.139403 3.060178 2.731771 3.796282 2.591605 8 H 2.144218 2.433724 3.397896 4.272065 3.783705 9 C 3.270943 4.177605 3.039839 3.844380 2.558607 10 H 4.177851 5.150069 3.827396 4.625572 3.111691 11 C 2.999642 3.786887 3.365267 4.288216 3.189658 12 H 2.524532 3.075213 3.197261 4.033121 3.362030 13 H 3.793540 4.572631 4.271436 5.254373 4.007428 14 C 3.050256 3.835711 2.388428 2.883026 2.041821 15 H 2.573036 3.123636 2.042494 2.337311 2.204442 16 H 3.860770 4.639701 2.893986 3.149263 2.351029 6 7 8 9 10 6 C 0.000000 7 H 1.053410 0.000000 8 H 1.072547 1.809739 0.000000 9 C 3.009003 2.537775 3.807122 0.000000 10 H 3.794609 3.086424 4.584396 1.076044 0.000000 11 C 2.282250 1.935827 2.773669 1.383777 2.108606 12 H 1.934873 2.115520 2.217856 2.137326 3.058779 13 H 2.765079 2.207074 3.009776 2.144549 2.434574 14 C 3.383194 3.218683 4.291036 1.369215 2.101033 15 H 3.211761 3.385619 4.031541 2.127514 3.056195 16 H 4.309029 4.057453 5.275811 2.131968 2.429018 11 12 13 14 15 11 C 0.000000 12 H 1.053080 0.000000 13 H 1.072566 1.810505 0.000000 14 C 2.436515 2.729774 3.398654 0.000000 15 H 2.723437 2.593137 3.787541 1.059959 0.000000 16 H 3.401261 3.794242 4.272164 1.072690 1.818609 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 -1.627029 -0.022984 -0.166864 2 1 0 -2.411280 -0.027916 -0.903578 3 6 0 -1.145082 -1.228454 0.267446 4 1 0 -1.535550 -2.152661 -0.111775 5 1 0 -0.401327 -1.290535 1.019754 6 6 0 -1.135639 1.207310 0.233689 7 1 0 -0.403139 1.300835 0.984935 8 1 0 -1.528702 2.118972 -0.172180 9 6 0 1.626609 0.015829 0.166899 10 1 0 2.411028 0.036003 0.903208 11 6 0 1.097728 1.229544 -0.235616 12 1 0 0.362930 1.296370 -0.987004 13 1 0 1.461510 2.154013 0.168633 14 6 0 1.183042 -1.205295 -0.265370 15 1 0 0.441378 -1.295403 -1.017252 16 1 0 1.605377 -2.115381 0.114156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7805244 3.2126052 2.0689641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6734975824 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000244 0.002340 0.001490 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4723970. 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(RHF) = -231.531082344 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0009 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 0.000931351 0.002812885 -0.005064840 2 1 0.000102486 -0.001665443 0.002639081 3 6 -0.003182047 0.001637399 -0.008425515 4 1 0.000122192 -0.000619169 0.000822661 5 1 0.002124597 0.011252385 -0.022736948 6 6 0.002763092 0.001377033 -0.007617709 7 1 -0.002004674 0.011666703 -0.033656731 8 1 0.000029027 -0.000851351 0.001359281 9 6 0.000780696 -0.002908514 0.005046783 10 1 0.000142470 0.001658780 -0.002635522 11 6 0.002376320 -0.001686348 0.007501737 12 1 -0.002471010 -0.011444281 0.033820235 13 1 0.000109320 0.000594623 -0.000893807 14 6 -0.003419826 -0.001354828 0.008496712 15 1 0.001461744 -0.011357469 0.022621914 16 1 0.000134263 0.000887595 -0.001277332 ------------------------------------------------------------------- Cartesian Forces: Max 0.033820235 RMS 0.009401138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018975239 RMS 0.004000671 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04971 0.00376 0.00755 0.01060 0.01194 Eigenvalues --- 0.01417 0.01517 0.01776 0.02191 0.02447 Eigenvalues --- 0.02598 0.02666 0.02763 0.02816 0.03621 Eigenvalues --- 0.03889 0.04483 0.05098 0.06546 0.06974 Eigenvalues --- 0.07798 0.08460 0.09030 0.09934 0.14801 Eigenvalues --- 0.14875 0.15062 0.17456 0.27225 0.28811 Eigenvalues --- 0.30278 0.34843 0.37113 0.38711 0.39061 Eigenvalues --- 0.39962 0.40333 0.40397 0.40420 0.45322 Eigenvalues --- 0.46498 0.54544 Eigenvectors required to have negative eigenvalues: R10 R11 A16 A25 R7 1 -0.23376 -0.23157 -0.21151 -0.21054 0.20172 R6 R12 A27 A9 A32 1 0.19910 0.18691 -0.18440 -0.18304 0.18286 RFO step: Lambda0=1.411891572D-04 Lambda=-3.38873117D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.02622415 RMS(Int)= 0.00050915 Iteration 2 RMS(Cart)= 0.00067855 RMS(Int)= 0.00011815 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00001 0.00000 0.00025 0.00025 2.03363 R2 2.58696 -0.00136 0.00000 0.00454 0.00457 2.59154 R3 2.61543 -0.00028 0.00000 -0.00563 -0.00565 2.60978 R4 2.02689 0.00007 0.00000 -0.00026 -0.00026 2.02662 R5 2.00257 -0.00017 0.00000 -0.00153 -0.00150 2.00107 R6 3.85975 0.01589 0.00000 0.08775 0.08778 3.94754 R7 3.85848 0.01597 0.00000 0.08815 0.08818 3.94667 R8 1.99066 -0.00062 0.00000 -0.00377 -0.00376 1.98690 R9 2.02682 0.00002 0.00000 0.00009 0.00009 2.02691 R10 3.65638 0.01206 0.00000 0.08628 0.08631 3.74269 R11 3.65818 0.01198 0.00000 0.08545 0.08547 3.74366 R12 3.99775 0.01898 0.00000 0.17061 0.17047 4.16822 R13 2.03343 -0.00001 0.00000 0.00022 0.00022 2.03365 R14 2.61496 -0.00033 0.00000 -0.00560 -0.00563 2.60933 R15 2.58744 -0.00130 0.00000 0.00446 0.00448 2.59192 R16 1.99003 -0.00057 0.00000 -0.00366 -0.00365 1.98638 R17 2.02686 -0.00007 0.00000 0.00004 0.00004 2.02690 R18 2.00303 -0.00014 0.00000 -0.00159 -0.00156 2.00147 R19 2.02709 0.00006 0.00000 -0.00027 -0.00027 2.02682 A1 2.05983 -0.00017 0.00000 -0.00281 -0.00275 2.05707 A2 2.04991 -0.00008 0.00000 0.00133 0.00139 2.05130 A3 2.17238 0.00021 0.00000 0.00109 0.00093 2.17331 A4 2.11581 -0.00009 0.00000 -0.00180 -0.00210 2.11370 A5 2.12222 0.00032 0.00000 0.00374 0.00365 2.12586 A6 1.67374 -0.00227 0.00000 -0.02119 -0.02129 1.65245 A7 2.04432 -0.00029 0.00000 -0.00320 -0.00327 2.04105 A8 1.60294 -0.00198 0.00000 -0.02223 -0.02224 1.58070 A9 1.47009 0.00583 0.00000 0.07325 0.07320 1.54329 A10 1.66628 -0.00584 0.00000 -0.07325 -0.07320 1.59308 A11 2.13199 0.00000 0.00000 -0.00022 -0.00042 2.13158 A12 2.11291 0.00015 0.00000 -0.00095 -0.00104 2.11187 A13 1.70451 -0.00081 0.00000 -0.01318 -0.01332 1.69119 A14 2.03671 -0.00022 0.00000 -0.00017 -0.00016 2.03654 A15 1.57677 -0.00269 0.00000 -0.01745 -0.01747 1.55931 A16 1.65710 -0.00487 0.00000 -0.05427 -0.05441 1.60269 A17 2.05016 -0.00007 0.00000 0.00162 0.00169 2.05185 A18 2.05885 -0.00016 0.00000 -0.00238 -0.00231 2.05654 A19 2.17316 0.00019 0.00000 0.00035 0.00017 2.17333 A20 1.71653 -0.00133 0.00000 -0.01596 -0.01613 1.70041 A21 1.56438 -0.00219 0.00000 -0.01534 -0.01535 1.54903 A22 2.12927 0.00001 0.00000 -0.00011 -0.00024 2.12903 A23 2.11382 0.00013 0.00000 -0.00090 -0.00099 2.11284 A24 2.03856 -0.00022 0.00000 -0.00029 -0.00035 2.03821 A25 1.65826 -0.00493 0.00000 -0.05479 -0.05492 1.60333 A26 1.66082 -0.00175 0.00000 -0.01725 -0.01731 1.64351 A27 1.47060 0.00579 0.00000 0.07308 0.07302 1.54362 A28 1.61822 -0.00245 0.00000 -0.02659 -0.02663 1.59159 A29 2.12520 0.00036 0.00000 0.00321 0.00296 2.12816 A30 2.11461 -0.00011 0.00000 -0.00144 -0.00174 2.11288 A31 2.04242 -0.00032 0.00000 -0.00308 -0.00299 2.03943 A32 1.66546 -0.00580 0.00000 -0.07297 -0.07293 1.59253 D1 -0.00130 -0.00010 0.00000 -0.00775 -0.00781 -0.00911 D2 -3.09745 0.00165 0.00000 0.02604 0.02604 -3.07141 D3 1.67008 -0.00385 0.00000 -0.04743 -0.04738 1.62270 D4 -3.09192 0.00083 0.00000 0.00161 0.00151 -3.09041 D5 0.09511 0.00257 0.00000 0.03540 0.03537 0.13048 D6 -1.42054 -0.00293 0.00000 -0.03807 -0.03805 -1.45859 D7 3.08639 -0.00116 0.00000 -0.01585 -0.01586 3.07052 D8 0.00701 0.00042 0.00000 0.01062 0.01063 0.01764 D9 -1.65195 0.00407 0.00000 0.03956 0.03957 -1.61238 D10 -0.10591 -0.00208 0.00000 -0.02527 -0.02527 -0.13118 D11 3.09790 -0.00051 0.00000 0.00120 0.00122 3.09912 D12 1.43893 0.00314 0.00000 0.03014 0.03016 1.46909 D13 -1.55522 -0.00100 0.00000 -0.02103 -0.02126 -1.57648 D14 1.63004 0.00067 0.00000 0.01141 0.01123 1.64127 D15 0.07472 -0.00013 0.00000 -0.00149 -0.00138 0.07335 D16 1.97210 0.00044 0.00000 0.00875 0.00842 1.98051 D17 -2.18784 -0.00016 0.00000 0.00165 0.00187 -2.18597 D18 -0.14430 -0.00036 0.00000 -0.00055 -0.00071 -0.14501 D19 1.97584 0.00037 0.00000 0.00702 0.00683 1.98267 D20 -0.14435 -0.00035 0.00000 -0.00053 -0.00069 -0.14504 D21 -2.18456 -0.00027 0.00000 0.00005 0.00043 -2.18414 D22 1.58761 0.00184 0.00000 0.01443 0.01448 1.60209 D23 -1.61363 0.00034 0.00000 -0.01097 -0.01096 -1.62459 D24 -1.97268 0.00043 0.00000 0.00463 0.00487 -1.96781 D25 2.19121 0.00079 0.00000 0.00959 0.00950 2.20070 D26 -1.96966 0.00034 0.00000 0.00379 0.00411 -1.96554 D27 2.19432 0.00069 0.00000 0.00859 0.00856 2.20288 D28 -1.64614 0.00378 0.00000 0.03841 0.03842 -1.60772 D29 3.08590 -0.00115 0.00000 -0.01573 -0.01575 3.07015 D30 0.00576 0.00038 0.00000 0.01021 0.01022 0.01597 D31 1.44591 0.00285 0.00000 0.02846 0.02847 1.47438 D32 -0.10523 -0.00208 0.00000 -0.02568 -0.02569 -0.13093 D33 3.09781 -0.00054 0.00000 0.00025 0.00027 3.09808 D34 1.67741 -0.00412 0.00000 -0.04977 -0.04974 1.62766 D35 -3.09726 0.00164 0.00000 0.02582 0.02583 -3.07143 D36 -0.00381 -0.00013 0.00000 -0.00753 -0.00758 -0.01139 D37 -1.41442 -0.00319 0.00000 -0.03988 -0.03988 -1.45430 D38 0.09410 0.00257 0.00000 0.03572 0.03570 0.12980 D39 -3.09563 0.00080 0.00000 0.00237 0.00229 -3.09335 D40 1.60139 0.00122 0.00000 0.01118 0.01124 1.61264 D41 -1.59914 -0.00024 0.00000 -0.01372 -0.01369 -1.61283 D42 0.07470 -0.00013 0.00000 -0.00148 -0.00137 0.07333 D43 -1.54014 -0.00161 0.00000 -0.02589 -0.02607 -1.56621 D44 1.64770 0.00009 0.00000 0.00611 0.00598 1.65368 Item Value Threshold Converged? Maximum Force 0.018975 0.000450 NO RMS Force 0.004001 0.000300 NO Maximum Displacement 0.104700 0.001800 NO RMS Displacement 0.026578 0.001200 NO Predicted change in Energy=-1.193032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041760 2.129450 -0.059787 2 1 0 0.066705 3.025807 0.535215 3 6 0 1.238861 1.562495 -0.415036 4 1 0 2.170390 2.002473 -0.117029 5 1 0 1.289126 0.717074 -1.050682 6 6 0 -1.196300 1.593262 -0.354694 7 1 0 -1.308422 0.756658 -0.981600 8 1 0 -2.097750 2.065147 -0.015325 9 6 0 -0.027073 -1.083711 0.247014 10 1 0 -0.054145 -1.980139 -0.347801 11 6 0 -1.232680 -0.487013 0.558573 12 1 0 -1.291955 0.353567 1.186920 13 1 0 -2.161410 -0.912013 0.231040 14 6 0 1.201578 -0.577104 0.586149 15 1 0 1.304774 0.264716 1.220544 16 1 0 2.105588 -1.064741 0.277396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076152 0.000000 3 C 1.371382 2.101953 0.000000 4 H 2.133181 2.428605 1.072444 0.000000 5 H 2.128990 3.056080 1.058919 1.816751 0.000000 6 C 1.381037 2.106965 2.436103 3.399785 2.725702 7 H 2.134781 3.056261 2.731120 3.794953 2.598768 8 H 2.140939 2.431219 3.397852 4.269812 3.789485 9 C 3.228509 4.120678 3.007209 3.806035 2.580547 10 H 4.120785 5.084664 3.771821 4.567604 3.094088 11 C 2.975306 3.745510 3.355132 4.270230 3.224753 12 H 2.546927 3.067824 3.229984 4.050557 3.435256 13 H 3.766835 4.534693 4.254697 5.232578 4.025288 14 C 3.014605 3.777763 2.362550 2.843813 2.088486 15 H 2.590692 3.102598 2.088946 2.357582 2.315888 16 H 3.817844 4.577782 2.851849 3.093149 2.367544 6 7 8 9 10 6 C 0.000000 7 H 1.051422 0.000000 8 H 1.072595 1.808002 0.000000 9 C 2.982504 2.557011 3.777808 0.000000 10 H 3.751501 3.076519 4.544359 1.076160 0.000000 11 C 2.272207 1.981057 2.755218 1.380799 2.107103 12 H 1.980547 2.205727 2.241474 2.132866 3.055114 13 H 2.747895 2.232163 2.988015 2.141292 2.432389 14 C 3.368307 3.246052 4.269523 1.371585 2.101811 15 H 3.240645 3.452569 4.043031 2.130688 3.057080 16 H 4.285672 4.069155 5.248804 2.132962 2.427606 11 12 13 14 15 11 C 0.000000 12 H 1.051146 0.000000 13 H 1.072587 1.808688 0.000000 14 C 2.436080 2.728512 3.398228 0.000000 15 H 2.727998 2.598466 3.791865 1.059135 0.000000 16 H 3.399539 3.792378 4.269982 1.072545 1.816119 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 -1.604619 -0.019074 -0.175724 2 1 0 -2.361890 -0.027676 -0.940297 3 6 0 -1.134098 -1.226189 0.273910 4 1 0 -1.514254 -2.149539 -0.117295 5 1 0 -0.435735 -1.292501 1.067132 6 6 0 -1.126410 1.209596 0.235310 7 1 0 -0.433203 1.305838 1.019969 8 1 0 -1.510169 2.119769 -0.182750 9 6 0 1.604532 0.012201 0.175902 10 1 0 2.361932 0.022931 0.940330 11 6 0 1.096116 1.227817 -0.236887 12 1 0 0.401107 1.303014 -1.021882 13 1 0 1.455588 2.148302 0.180162 14 6 0 1.164355 -1.207049 -0.272340 15 1 0 0.467653 -1.294237 -1.065291 16 1 0 1.569720 -2.119716 0.118905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7500127 3.2707906 2.0986397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1074511420 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000216 0.002360 0.001241 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4723987. 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(RHF) = -231.543118066 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0009 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 0.001715430 0.003601054 -0.005322332 2 1 0.000055594 -0.001803978 0.002742622 3 6 -0.003190942 -0.002606457 -0.005733364 4 1 0.000165465 -0.000304309 0.000496056 5 1 0.001641877 0.010506160 -0.021689728 6 6 0.002390920 -0.000600970 -0.005304123 7 1 -0.002195959 0.010172682 -0.032151862 8 1 0.000034211 -0.000586426 0.000920383 9 6 0.001595396 -0.003674155 0.005277945 10 1 0.000095824 0.001804036 -0.002740929 11 6 0.002094117 0.000362595 0.005182201 12 1 -0.002550384 -0.009950982 0.032298009 13 1 0.000085793 0.000350962 -0.000528480 14 6 -0.003197108 0.002824460 0.005818061 15 1 0.001104828 -0.010616829 0.021584600 16 1 0.000154939 0.000522157 -0.000849059 ------------------------------------------------------------------- Cartesian Forces: Max 0.032298009 RMS 0.008820251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018238147 RMS 0.003735026 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04965 0.00080 0.00758 0.01057 0.01190 Eigenvalues --- 0.01410 0.01516 0.01776 0.02195 0.02444 Eigenvalues --- 0.02587 0.02638 0.02749 0.02811 0.03577 Eigenvalues --- 0.03864 0.04436 0.05051 0.06570 0.06927 Eigenvalues --- 0.07755 0.08394 0.08962 0.09865 0.14747 Eigenvalues --- 0.14854 0.15050 0.17384 0.26832 0.28671 Eigenvalues --- 0.29983 0.34795 0.37095 0.38709 0.39060 Eigenvalues --- 0.39961 0.40332 0.40396 0.40419 0.45297 Eigenvalues --- 0.46486 0.54541 Eigenvectors required to have negative eigenvalues: R10 R11 A16 A25 R7 1 -0.22519 -0.22319 -0.21715 -0.21625 0.20689 R6 R12 A27 A32 A9 1 0.20423 0.19593 -0.17623 0.17488 -0.17484 RFO step: Lambda0=1.976968243D-04 Lambda=-3.36790269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.02922340 RMS(Int)= 0.00060931 Iteration 2 RMS(Cart)= 0.00077536 RMS(Int)= 0.00013801 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03363 0.00002 0.00000 0.00023 0.00023 2.03387 R2 2.59154 -0.00147 0.00000 0.00403 0.00405 2.59559 R3 2.60978 0.00019 0.00000 -0.00492 -0.00495 2.60484 R4 2.02662 0.00016 0.00000 -0.00002 -0.00002 2.02660 R5 2.00107 -0.00051 0.00000 -0.00293 -0.00291 1.99816 R6 3.94754 0.01349 0.00000 0.08046 0.08048 4.02802 R7 3.94667 0.01354 0.00000 0.08089 0.08091 4.02758 R8 1.98690 -0.00009 0.00000 -0.00138 -0.00135 1.98555 R9 2.02691 0.00000 0.00000 0.00006 0.00006 2.02697 R10 3.74269 0.01010 0.00000 0.07736 0.07743 3.82012 R11 3.74366 0.01003 0.00000 0.07675 0.07682 3.82047 R12 4.16822 0.01824 0.00000 0.16654 0.16632 4.33454 R13 2.03365 0.00001 0.00000 0.00022 0.00022 2.03386 R14 2.60933 0.00019 0.00000 -0.00483 -0.00485 2.60448 R15 2.59192 -0.00145 0.00000 0.00401 0.00403 2.59595 R16 1.98638 -0.00004 0.00000 -0.00132 -0.00129 1.98509 R17 2.02690 -0.00005 0.00000 0.00003 0.00003 2.02692 R18 2.00147 -0.00052 0.00000 -0.00299 -0.00297 1.99851 R19 2.02682 0.00014 0.00000 -0.00006 -0.00006 2.02676 A1 2.05707 -0.00007 0.00000 -0.00167 -0.00158 2.05549 A2 2.05130 -0.00008 0.00000 0.00125 0.00133 2.05263 A3 2.17331 0.00011 0.00000 -0.00014 -0.00036 2.17296 A4 2.11370 -0.00029 0.00000 -0.00283 -0.00320 2.11050 A5 2.12586 0.00041 0.00000 0.00339 0.00312 2.12898 A6 1.65245 -0.00223 0.00000 -0.02208 -0.02225 1.63020 A7 2.04105 -0.00028 0.00000 -0.00338 -0.00351 2.03754 A8 1.58070 -0.00198 0.00000 -0.02306 -0.02305 1.55765 A9 1.54329 0.00636 0.00000 0.08292 0.08287 1.62617 A10 1.59308 -0.00636 0.00000 -0.08269 -0.08263 1.51045 A11 2.13158 -0.00016 0.00000 -0.00079 -0.00101 2.13057 A12 2.11187 0.00022 0.00000 0.00015 0.00006 2.11193 A13 1.69119 -0.00105 0.00000 -0.01424 -0.01439 1.67680 A14 2.03654 -0.00020 0.00000 -0.00128 -0.00127 2.03527 A15 1.55931 -0.00258 0.00000 -0.01841 -0.01839 1.54091 A16 1.60269 -0.00533 0.00000 -0.05653 -0.05671 1.54598 A17 2.05185 -0.00010 0.00000 0.00128 0.00136 2.05321 A18 2.05654 -0.00007 0.00000 -0.00150 -0.00142 2.05513 A19 2.17333 0.00013 0.00000 -0.00035 -0.00057 2.17276 A20 1.70041 -0.00148 0.00000 -0.01675 -0.01691 1.68350 A21 1.54903 -0.00217 0.00000 -0.01623 -0.01621 1.53283 A22 2.12903 -0.00012 0.00000 -0.00053 -0.00068 2.12835 A23 2.11284 0.00019 0.00000 0.00008 -0.00001 2.11283 A24 2.03821 -0.00021 0.00000 -0.00144 -0.00149 2.03672 A25 1.60333 -0.00538 0.00000 -0.05690 -0.05706 1.54627 A26 1.64351 -0.00185 0.00000 -0.01926 -0.01940 1.62410 A27 1.54362 0.00634 0.00000 0.08273 0.08268 1.62630 A28 1.59159 -0.00234 0.00000 -0.02614 -0.02615 1.56543 A29 2.12816 0.00040 0.00000 0.00299 0.00260 2.13076 A30 2.11288 -0.00030 0.00000 -0.00262 -0.00299 2.10989 A31 2.03943 -0.00027 0.00000 -0.00324 -0.00324 2.03619 A32 1.59253 -0.00633 0.00000 -0.08242 -0.08238 1.51015 D1 -0.00911 -0.00038 0.00000 -0.01183 -0.01189 -0.02100 D2 -3.07141 0.00208 0.00000 0.03177 0.03177 -3.03964 D3 1.62270 -0.00409 0.00000 -0.05269 -0.05263 1.57007 D4 -3.09041 0.00054 0.00000 -0.00065 -0.00073 -3.09113 D5 0.13048 0.00299 0.00000 0.04296 0.04293 0.17341 D6 -1.45859 -0.00317 0.00000 -0.04151 -0.04147 -1.50006 D7 3.07052 -0.00133 0.00000 -0.01500 -0.01502 3.05551 D8 0.01764 0.00061 0.00000 0.01170 0.01171 0.02934 D9 -1.61238 0.00425 0.00000 0.04201 0.04204 -1.57034 D10 -0.13118 -0.00225 0.00000 -0.02624 -0.02625 -0.15743 D11 3.09912 -0.00031 0.00000 0.00045 0.00047 3.09959 D12 1.46909 0.00334 0.00000 0.03077 0.03080 1.49990 D13 -1.57648 -0.00150 0.00000 -0.02823 -0.02846 -1.60494 D14 1.64127 0.00086 0.00000 0.01364 0.01347 1.65474 D15 0.07335 -0.00016 0.00000 -0.00274 -0.00259 0.07076 D16 1.98051 0.00066 0.00000 0.01179 0.01146 1.99197 D17 -2.18597 0.00003 0.00000 0.00524 0.00546 -2.18052 D18 -0.14501 -0.00021 0.00000 0.00222 0.00204 -0.14297 D19 1.98267 0.00061 0.00000 0.01068 0.01047 1.99314 D20 -0.14504 -0.00021 0.00000 0.00224 0.00205 -0.14299 D21 -2.18414 -0.00005 0.00000 0.00417 0.00451 -2.17963 D22 1.60209 0.00177 0.00000 0.01320 0.01326 1.61535 D23 -1.62459 -0.00007 0.00000 -0.01234 -0.01229 -1.63688 D24 -1.96781 0.00058 0.00000 0.00736 0.00765 -1.96016 D25 2.20070 0.00077 0.00000 0.01053 0.01044 2.21114 D26 -1.96554 0.00051 0.00000 0.00665 0.00702 -1.95853 D27 2.20288 0.00069 0.00000 0.00972 0.00969 2.21256 D28 -1.60772 0.00402 0.00000 0.04086 0.04088 -1.56684 D29 3.07015 -0.00132 0.00000 -0.01495 -0.01498 3.05518 D30 0.01597 0.00059 0.00000 0.01154 0.01155 0.02752 D31 1.47438 0.00310 0.00000 0.02925 0.02928 1.50366 D32 -0.13093 -0.00224 0.00000 -0.02657 -0.02658 -0.15751 D33 3.09808 -0.00033 0.00000 -0.00008 -0.00006 3.09802 D34 1.62766 -0.00430 0.00000 -0.05430 -0.05425 1.57341 D35 -3.07143 0.00207 0.00000 0.03163 0.03163 -3.03980 D36 -0.01139 -0.00039 0.00000 -0.01161 -0.01166 -0.02305 D37 -1.45430 -0.00337 0.00000 -0.04274 -0.04272 -1.49702 D38 0.12980 0.00300 0.00000 0.04319 0.04316 0.17296 D39 -3.09335 0.00054 0.00000 -0.00006 -0.00013 -3.09348 D40 1.61264 0.00126 0.00000 0.01028 0.01036 1.62299 D41 -1.61283 -0.00056 0.00000 -0.01506 -0.01501 -1.62783 D42 0.07333 -0.00016 0.00000 -0.00273 -0.00258 0.07075 D43 -1.56621 -0.00194 0.00000 -0.03161 -0.03180 -1.59802 D44 1.65368 0.00042 0.00000 0.00990 0.00976 1.66344 Item Value Threshold Converged? Maximum Force 0.018238 0.000450 NO RMS Force 0.003735 0.000300 NO Maximum Displacement 0.109129 0.001800 NO RMS Displacement 0.029661 0.001200 NO Predicted change in Energy=-1.167304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042444 2.101961 -0.062102 2 1 0 0.074967 2.981584 0.557232 3 6 0 1.237569 1.533320 -0.429393 4 1 0 2.170380 1.965338 -0.123890 5 1 0 1.287611 0.724337 -1.108430 6 6 0 -1.196588 1.578991 -0.364333 7 1 0 -1.314743 0.769305 -1.023452 8 1 0 -2.095073 2.050144 -0.016099 9 6 0 -0.026368 -1.056479 0.249398 10 1 0 -0.045091 -1.936451 -0.370008 11 6 0 -1.233748 -0.473688 0.568939 12 1 0 -1.300489 0.340169 1.229742 13 1 0 -2.159444 -0.898542 0.232696 14 6 0 1.200277 -0.547004 0.599935 15 1 0 1.301101 0.258517 1.277735 16 1 0 2.106239 -1.025575 0.282928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076276 0.000000 3 C 1.373528 2.102984 0.000000 4 H 2.133212 2.426405 1.072431 0.000000 5 H 2.131453 3.056158 1.057379 1.813473 0.000000 6 C 1.378420 2.105564 2.435454 3.397580 2.730450 7 H 2.131226 3.053528 2.729638 3.792860 2.604129 8 H 2.138640 2.430095 3.397709 4.267658 3.793877 9 C 3.174509 4.051047 2.960633 3.754520 2.596448 10 H 4.051079 5.006122 3.699737 4.493644 3.066130 11 C 2.942931 3.694831 3.336488 4.244637 3.256697 12 H 2.564419 3.053068 3.258540 4.064533 3.508974 13 H 3.733395 4.489242 4.229895 5.203492 4.039126 14 C 2.965786 3.703928 2.321347 2.788706 2.131301 15 H 2.603396 3.072072 2.131536 2.373486 2.431246 16 H 3.762947 4.500959 2.794625 3.019134 2.380802 6 7 8 9 10 6 C 0.000000 7 H 1.050710 0.000000 8 H 1.072627 1.806716 0.000000 9 C 2.948182 2.571681 3.741809 0.000000 10 H 3.699231 3.059432 4.496734 1.076274 0.000000 11 C 2.255187 2.021707 2.730179 1.378230 2.105755 12 H 2.021522 2.293741 2.259978 2.129573 3.052576 13 H 2.724281 2.252364 2.959863 2.138980 2.431254 14 C 3.345837 3.270074 4.240756 1.373718 2.102925 15 H 3.267796 3.521223 4.051905 2.132807 3.056988 16 H 4.255746 4.078154 5.215408 2.133094 2.425745 11 12 13 14 15 11 C 0.000000 12 H 1.050465 0.000000 13 H 1.072601 1.807293 0.000000 14 C 2.435327 2.727190 3.397966 0.000000 15 H 2.732028 2.603314 3.795558 1.057564 0.000000 16 H 3.397336 3.790450 4.267869 1.072515 1.812948 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 -1.576311 -0.017059 -0.185262 2 1 0 -2.303680 -0.031363 -0.978420 3 6 0 -1.114164 -1.223500 0.281106 4 1 0 -1.482531 -2.147219 -0.120336 5 1 0 -0.469579 -1.291230 1.116553 6 6 0 -1.114588 1.211536 0.235938 7 1 0 -0.462970 1.312140 1.054022 8 1 0 -1.489267 2.119790 -0.194432 9 6 0 1.576379 0.008238 0.185435 10 1 0 2.303902 0.008739 0.978578 11 6 0 1.090363 1.226727 -0.237165 12 1 0 0.437331 1.311069 -1.055647 13 1 0 1.445077 2.143172 0.192695 14 6 0 1.138311 -1.207752 -0.279930 15 1 0 0.494967 -1.290926 -1.115174 16 1 0 1.526813 -2.123319 0.121432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7198694 3.3562082 2.1401111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8672961349 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000179 0.002469 0.000985 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4723991. 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(RHF) = -231.554857213 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0010 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 0.000628373 0.004842442 -0.005782867 2 1 0.000045908 -0.001994097 0.002867239 3 6 -0.002229784 -0.006998181 -0.002676485 4 1 0.000223426 -0.000034533 0.000073211 5 1 0.001245783 0.009691862 -0.021546860 6 6 0.002705457 -0.002075807 -0.003892957 7 1 -0.002297616 0.009608284 -0.030555160 8 1 0.000064919 -0.000263884 0.000597362 9 6 0.000502114 -0.004839552 0.005755970 10 1 0.000089612 0.001992790 -0.002868701 11 6 0.002554549 0.001858323 0.003759416 12 1 -0.002587561 -0.009383549 0.030693094 13 1 0.000089296 0.000055992 -0.000282030 14 6 -0.002072691 0.007124982 0.002757618 15 1 0.000833515 -0.009796526 0.021454107 16 1 0.000204702 0.000211453 -0.000352955 ------------------------------------------------------------------- Cartesian Forces: Max 0.030693094 RMS 0.008537521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017401871 RMS 0.003583115 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05045 -0.00061 0.00760 0.01054 0.01185 Eigenvalues --- 0.01401 0.01515 0.01775 0.02195 0.02435 Eigenvalues --- 0.02576 0.02633 0.02732 0.02805 0.03526 Eigenvalues --- 0.03830 0.04412 0.04988 0.06570 0.06861 Eigenvalues --- 0.07695 0.08293 0.08876 0.09770 0.14670 Eigenvalues --- 0.14834 0.15033 0.17286 0.26284 0.28583 Eigenvalues --- 0.29601 0.34731 0.37060 0.38705 0.39058 Eigenvalues --- 0.39960 0.40331 0.40395 0.40416 0.45257 Eigenvalues --- 0.46471 0.54536 Eigenvectors required to have negative eigenvalues: R10 R11 A16 A25 R7 1 -0.22758 -0.22580 -0.20717 -0.20635 0.19531 R6 A27 A32 A9 A10 1 0.19271 -0.18750 0.18623 -0.18609 0.18508 RFO step: Lambda0=3.751719716D-06 Lambda=-3.36938745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.03115723 RMS(Int)= 0.00064601 Iteration 2 RMS(Cart)= 0.00079577 RMS(Int)= 0.00016248 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03387 0.00002 0.00000 0.00016 0.00016 2.03403 R2 2.59559 -0.00046 0.00000 -0.00144 -0.00144 2.59415 R3 2.60484 -0.00014 0.00000 0.00168 0.00168 2.60651 R4 2.02660 0.00020 0.00000 0.00035 0.00035 2.02695 R5 1.99816 -0.00013 0.00000 -0.00263 -0.00262 1.99554 R6 4.02802 0.01149 0.00000 0.08313 0.08309 4.11111 R7 4.02758 0.01152 0.00000 0.08375 0.08370 4.11127 R8 1.98555 -0.00003 0.00000 -0.00031 -0.00015 1.98541 R9 2.02697 0.00002 0.00000 -0.00012 -0.00012 2.02685 R10 3.82012 0.00894 0.00000 0.05940 0.05972 3.87984 R11 3.82047 0.00889 0.00000 0.05920 0.05952 3.87999 R12 4.33454 0.01740 0.00000 0.17321 0.17258 4.50713 R13 2.03386 0.00002 0.00000 0.00018 0.00018 2.03404 R14 2.60448 -0.00013 0.00000 0.00182 0.00182 2.60630 R15 2.59595 -0.00048 0.00000 -0.00142 -0.00141 2.59454 R16 1.98509 0.00003 0.00000 -0.00024 -0.00008 1.98501 R17 2.02692 -0.00001 0.00000 -0.00014 -0.00014 2.02678 R18 1.99851 -0.00016 0.00000 -0.00269 -0.00268 1.99583 R19 2.02676 0.00018 0.00000 0.00031 0.00031 2.02707 A1 2.05549 -0.00001 0.00000 0.00147 0.00156 2.05705 A2 2.05263 -0.00003 0.00000 -0.00030 -0.00022 2.05241 A3 2.17296 -0.00002 0.00000 -0.00200 -0.00225 2.17070 A4 2.11050 -0.00034 0.00000 -0.00205 -0.00237 2.10812 A5 2.12898 0.00030 0.00000 0.00001 -0.00032 2.12866 A6 1.63020 -0.00224 0.00000 -0.02320 -0.02335 1.60685 A7 2.03754 -0.00029 0.00000 -0.00266 -0.00290 2.03464 A8 1.55765 -0.00204 0.00000 -0.01695 -0.01691 1.54073 A9 1.62617 0.00711 0.00000 0.08050 0.08053 1.70670 A10 1.51045 -0.00710 0.00000 -0.08015 -0.08017 1.43028 A11 2.13057 -0.00015 0.00000 0.00045 0.00014 2.13070 A12 2.11193 0.00014 0.00000 -0.00044 -0.00063 2.11130 A13 1.67680 -0.00118 0.00000 -0.01341 -0.01356 1.66324 A14 2.03527 -0.00020 0.00000 -0.00340 -0.00343 2.03184 A15 1.54091 -0.00236 0.00000 -0.02491 -0.02494 1.51597 A16 1.54598 -0.00548 0.00000 -0.06990 -0.07014 1.47584 A17 2.05321 -0.00005 0.00000 -0.00069 -0.00062 2.05260 A18 2.05513 -0.00002 0.00000 0.00121 0.00129 2.05642 A19 2.17276 0.00001 0.00000 -0.00133 -0.00157 2.17119 A20 1.68350 -0.00152 0.00000 -0.01591 -0.01608 1.66742 A21 1.53283 -0.00202 0.00000 -0.02196 -0.02198 1.51084 A22 2.12835 -0.00009 0.00000 0.00106 0.00083 2.12918 A23 2.11283 0.00010 0.00000 -0.00078 -0.00098 2.11185 A24 2.03672 -0.00022 0.00000 -0.00367 -0.00380 2.03292 A25 1.54627 -0.00552 0.00000 -0.07004 -0.07027 1.47600 A26 1.62410 -0.00196 0.00000 -0.02182 -0.02196 1.60214 A27 1.62630 0.00710 0.00000 0.08020 0.08022 1.70652 A28 1.56543 -0.00232 0.00000 -0.01803 -0.01800 1.54743 A29 2.13076 0.00027 0.00000 0.00001 -0.00037 2.13039 A30 2.10989 -0.00033 0.00000 -0.00215 -0.00247 2.10742 A31 2.03619 -0.00027 0.00000 -0.00263 -0.00283 2.03336 A32 1.51015 -0.00707 0.00000 -0.07982 -0.07985 1.43031 D1 -0.02100 -0.00076 0.00000 -0.01672 -0.01671 -0.03771 D2 -3.03964 0.00253 0.00000 0.03014 0.03014 -3.00950 D3 1.57007 -0.00451 0.00000 -0.05059 -0.05051 1.51956 D4 -3.09113 0.00024 0.00000 -0.00251 -0.00252 -3.09365 D5 0.17341 0.00353 0.00000 0.04435 0.04434 0.21775 D6 -1.50006 -0.00351 0.00000 -0.03638 -0.03631 -1.53638 D7 3.05551 -0.00144 0.00000 -0.02266 -0.02272 3.03279 D8 0.02934 0.00076 0.00000 0.01354 0.01359 0.04293 D9 -1.57034 0.00423 0.00000 0.05092 0.05103 -1.51931 D10 -0.15743 -0.00244 0.00000 -0.03678 -0.03682 -0.19425 D11 3.09959 -0.00024 0.00000 -0.00058 -0.00051 3.09908 D12 1.49990 0.00323 0.00000 0.03680 0.03693 1.53683 D13 -1.60494 -0.00207 0.00000 -0.02667 -0.02674 -1.63168 D14 1.65474 0.00110 0.00000 0.01830 0.01823 1.67296 D15 0.07076 -0.00019 0.00000 -0.00316 -0.00308 0.06768 D16 1.99197 0.00077 0.00000 0.00933 0.00901 2.00098 D17 -2.18052 0.00027 0.00000 0.00576 0.00583 -2.17469 D18 -0.14297 -0.00004 0.00000 0.00322 0.00321 -0.13976 D19 1.99314 0.00073 0.00000 0.00898 0.00871 2.00185 D20 -0.14299 -0.00004 0.00000 0.00325 0.00324 -0.13975 D21 -2.17963 0.00021 0.00000 0.00520 0.00531 -2.17431 D22 1.61535 0.00166 0.00000 0.02280 0.02297 1.63832 D23 -1.63688 -0.00043 0.00000 -0.01173 -0.01162 -1.64850 D24 -1.96016 0.00062 0.00000 0.00400 0.00430 -1.95586 D25 2.21114 0.00077 0.00000 0.00748 0.00733 2.21848 D26 -1.95853 0.00056 0.00000 0.00314 0.00352 -1.95501 D27 2.21256 0.00071 0.00000 0.00670 0.00665 2.21921 D28 -1.56684 0.00405 0.00000 0.04938 0.04948 -1.51736 D29 3.05518 -0.00143 0.00000 -0.02283 -0.02290 3.03228 D30 0.02752 0.00076 0.00000 0.01387 0.01392 0.04144 D31 1.50366 0.00304 0.00000 0.03549 0.03562 1.53928 D32 -0.15751 -0.00243 0.00000 -0.03671 -0.03675 -0.19426 D33 3.09802 -0.00024 0.00000 -0.00002 0.00006 3.09808 D34 1.57341 -0.00467 0.00000 -0.05104 -0.05097 1.52244 D35 -3.03980 0.00252 0.00000 0.03021 0.03021 -3.00959 D36 -0.02305 -0.00076 0.00000 -0.01676 -0.01676 -0.03981 D37 -1.49702 -0.00366 0.00000 -0.03707 -0.03701 -1.53403 D38 0.17296 0.00353 0.00000 0.04418 0.04416 0.21712 D39 -3.09348 0.00025 0.00000 -0.00279 -0.00280 -3.09628 D40 1.62299 0.00126 0.00000 0.01982 0.02003 1.64303 D41 -1.62783 -0.00082 0.00000 -0.01519 -0.01505 -1.64289 D42 0.07075 -0.00019 0.00000 -0.00315 -0.00308 0.06767 D43 -1.59802 -0.00240 0.00000 -0.02823 -0.02829 -1.62630 D44 1.66344 0.00076 0.00000 0.01685 0.01678 1.68022 Item Value Threshold Converged? Maximum Force 0.017402 0.000450 NO RMS Force 0.003583 0.000300 NO Maximum Displacement 0.105499 0.001800 NO RMS Displacement 0.031631 0.001200 NO Predicted change in Energy=-1.171368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044724 2.070226 -0.063312 2 1 0 0.079955 2.931580 0.581191 3 6 0 1.236228 1.504282 -0.443456 4 1 0 2.170287 1.931543 -0.134450 5 1 0 1.284481 0.734060 -1.164258 6 6 0 -1.196342 1.553472 -0.371870 7 1 0 -1.319870 0.776608 -1.068325 8 1 0 -2.093121 2.020111 -0.013503 9 6 0 -0.023545 -1.024447 0.250735 10 1 0 -0.038872 -1.886438 -0.393705 11 6 0 -1.233656 -0.448745 0.576886 12 1 0 -1.308080 0.332575 1.275015 13 1 0 -2.157114 -0.870495 0.230959 14 6 0 1.199622 -0.517181 0.613493 15 1 0 1.297478 0.249840 1.332900 16 1 0 2.106872 -0.991062 0.292598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076362 0.000000 3 C 1.372765 2.103343 0.000000 4 H 2.131271 2.425223 1.072616 0.000000 5 H 2.129418 3.053943 1.055995 1.810835 0.000000 6 C 1.379307 2.106286 2.434120 3.396100 2.730164 7 H 2.132045 3.053574 2.730129 3.793045 2.606464 8 H 2.139012 2.430369 3.396395 4.266043 3.792935 9 C 3.111316 3.971154 2.909192 3.701236 2.608732 10 H 3.971315 4.917097 3.622890 4.418663 3.035132 11 C 2.896433 3.626595 3.309945 4.214096 3.282015 12 H 2.576942 3.027022 3.286266 4.079501 3.582264 13 H 3.685448 4.425259 4.196328 5.168302 4.045467 14 C 2.913164 3.626106 2.281401 2.738222 2.175592 15 H 2.613925 3.039598 2.175504 2.396463 2.543705 16 H 3.708182 4.424794 2.743454 2.954321 2.403082 6 7 8 9 10 6 C 0.000000 7 H 1.050631 0.000000 8 H 1.072563 1.804679 0.000000 9 C 2.899786 2.581507 3.690840 0.000000 10 H 3.629490 3.031152 4.430081 1.076367 0.000000 11 C 2.215943 2.053203 2.680016 1.379194 2.106304 12 H 2.053122 2.385068 2.263702 2.130889 3.052791 13 H 2.676211 2.258776 2.901630 2.139207 2.430904 14 C 3.316502 3.293970 4.203941 1.372972 2.103136 15 H 3.290112 3.590804 4.054974 2.130726 3.054617 16 H 4.222250 4.088927 5.176949 2.131090 2.424237 11 12 13 14 15 11 C 0.000000 12 H 1.050421 0.000000 13 H 1.072526 1.805073 0.000000 14 C 2.434516 2.729151 3.396887 0.000000 15 H 2.732438 2.607514 3.795212 1.056145 0.000000 16 H 3.396182 3.791972 4.266135 1.072679 1.810300 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 -1.543353 -0.017179 -0.195648 2 1 0 -2.237850 -0.032958 -1.017828 3 6 0 -1.093957 -1.220885 0.287694 4 1 0 -1.453438 -2.145235 -0.120784 5 1 0 -0.506570 -1.287771 1.162696 6 6 0 -1.092372 1.212690 0.236238 7 1 0 -0.490675 1.317661 1.091087 8 1 0 -1.453972 2.119934 -0.207097 9 6 0 1.543192 0.004009 0.195607 10 1 0 2.238050 -0.000122 1.017630 11 6 0 1.072386 1.226008 -0.237101 12 1 0 0.469442 1.319043 -1.092196 13 1 0 1.418039 2.139527 0.205979 14 6 0 1.113904 -1.207647 -0.286733 15 1 0 0.527317 -1.286909 -1.161419 16 1 0 1.490855 -2.125152 0.121597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6908264 3.4680248 2.1925952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9270088227 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000136 0.002718 0.000674 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724141. 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(RHF) = -231.566533151 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0010 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 -0.001062941 0.006450236 -0.006437905 2 1 0.000128109 -0.002220461 0.002985580 3 6 -0.001173151 -0.008990340 -0.000340995 4 1 0.000232051 0.000115914 -0.000257264 5 1 0.001124078 0.008415101 -0.020915597 6 6 0.003062986 -0.005313562 -0.002324289 7 1 -0.002167086 0.010140242 -0.029807075 8 1 0.000066908 0.000284442 0.000165237 9 6 -0.001231991 -0.006427958 0.006498171 10 1 0.000178356 0.002207381 -0.002990312 11 6 0.003198228 0.005115854 0.002197579 12 1 -0.002404802 -0.009927561 0.029934637 13 1 0.000054448 -0.000439426 0.000043871 14 6 -0.001023947 0.009048318 0.000412046 15 1 0.000795462 -0.008508530 0.020841314 16 1 0.000223291 0.000050351 -0.000004999 ------------------------------------------------------------------- Cartesian Forces: Max 0.029934637 RMS 0.008490727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016948258 RMS 0.003483910 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05031 -0.00049 0.00755 0.01049 0.01178 Eigenvalues --- 0.01394 0.01513 0.01774 0.02195 0.02418 Eigenvalues --- 0.02562 0.02661 0.02709 0.02797 0.03470 Eigenvalues --- 0.03784 0.04406 0.04903 0.06542 0.06775 Eigenvalues --- 0.07617 0.08163 0.08752 0.09641 0.14570 Eigenvalues --- 0.14814 0.15011 0.17155 0.25600 0.28538 Eigenvalues --- 0.29093 0.34642 0.37026 0.38698 0.39056 Eigenvalues --- 0.39959 0.40330 0.40394 0.40414 0.45195 Eigenvalues --- 0.46451 0.54534 Eigenvectors required to have negative eigenvalues: R10 R11 A16 A25 A27 1 -0.22793 -0.22612 -0.20051 -0.19967 -0.19407 A32 A9 A10 R7 R6 1 0.19291 -0.19268 0.19181 0.18686 0.18439 RFO step: Lambda0=7.505042886D-05 Lambda=-3.29955690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.03211832 RMS(Int)= 0.00067931 Iteration 2 RMS(Cart)= 0.00079684 RMS(Int)= 0.00020680 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00020680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03403 0.00001 0.00000 0.00008 0.00008 2.03411 R2 2.59415 0.00063 0.00000 -0.00071 -0.00072 2.59343 R3 2.60651 -0.00052 0.00000 0.00262 0.00263 2.60915 R4 2.02695 0.00017 0.00000 0.00043 0.00043 2.02738 R5 1.99554 0.00094 0.00000 0.00167 0.00166 1.99720 R6 4.11111 0.00997 0.00000 0.07797 0.07795 4.18905 R7 4.11127 0.01000 0.00000 0.07834 0.07830 4.18958 R8 1.98541 -0.00059 0.00000 -0.00267 -0.00238 1.98303 R9 2.02685 0.00012 0.00000 0.00005 0.00005 2.02690 R10 3.87984 0.00813 0.00000 0.05547 0.05594 3.93577 R11 3.87999 0.00810 0.00000 0.05542 0.05589 3.93588 R12 4.50713 0.01695 0.00000 0.18174 0.18076 4.68788 R13 2.03404 0.00002 0.00000 0.00009 0.00009 2.03413 R14 2.60630 -0.00053 0.00000 0.00259 0.00260 2.60890 R15 2.59454 0.00056 0.00000 -0.00086 -0.00087 2.59367 R16 1.98501 -0.00051 0.00000 -0.00256 -0.00227 1.98274 R17 2.02678 0.00011 0.00000 0.00006 0.00006 2.02684 R18 1.99583 0.00092 0.00000 0.00165 0.00164 1.99747 R19 2.02707 0.00017 0.00000 0.00042 0.00042 2.02748 A1 2.05705 -0.00004 0.00000 0.00154 0.00162 2.05867 A2 2.05241 0.00013 0.00000 0.00077 0.00084 2.05325 A3 2.17070 -0.00017 0.00000 -0.00353 -0.00381 2.16689 A4 2.10812 -0.00018 0.00000 -0.00092 -0.00117 2.10695 A5 2.12866 -0.00001 0.00000 -0.00173 -0.00208 2.12659 A6 1.60685 -0.00224 0.00000 -0.02271 -0.02280 1.58405 A7 2.03464 -0.00030 0.00000 -0.00353 -0.00375 2.03089 A8 1.54073 -0.00197 0.00000 -0.01481 -0.01477 1.52596 A9 1.70670 0.00728 0.00000 0.07598 0.07603 1.78273 A10 1.43028 -0.00727 0.00000 -0.07567 -0.07571 1.35457 A11 2.13070 0.00002 0.00000 -0.00060 -0.00113 2.12958 A12 2.11130 -0.00021 0.00000 -0.00234 -0.00265 2.10865 A13 1.66324 -0.00126 0.00000 -0.01365 -0.01393 1.64931 A14 2.03184 -0.00018 0.00000 -0.00328 -0.00352 2.02832 A15 1.51597 -0.00207 0.00000 -0.02198 -0.02202 1.49395 A16 1.47584 -0.00590 0.00000 -0.07885 -0.07920 1.39664 A17 2.05260 0.00013 0.00000 0.00072 0.00080 2.05340 A18 2.05642 -0.00002 0.00000 0.00162 0.00170 2.05811 A19 2.17119 -0.00020 0.00000 -0.00355 -0.00383 2.16736 A20 1.66742 -0.00146 0.00000 -0.01500 -0.01529 1.65213 A21 1.51084 -0.00184 0.00000 -0.02038 -0.02041 1.49043 A22 2.12918 0.00008 0.00000 -0.00025 -0.00072 2.12846 A23 2.11185 -0.00024 0.00000 -0.00252 -0.00283 2.10903 A24 2.03292 -0.00021 0.00000 -0.00346 -0.00375 2.02917 A25 1.47600 -0.00593 0.00000 -0.07892 -0.07926 1.39674 A26 1.60214 -0.00198 0.00000 -0.02135 -0.02143 1.58071 A27 1.70652 0.00727 0.00000 0.07577 0.07582 1.78234 A28 1.54743 -0.00224 0.00000 -0.01612 -0.01608 1.53135 A29 2.13039 -0.00006 0.00000 -0.00206 -0.00245 2.12794 A30 2.10742 -0.00017 0.00000 -0.00087 -0.00112 2.10629 A31 2.03336 -0.00027 0.00000 -0.00331 -0.00348 2.02988 A32 1.43031 -0.00724 0.00000 -0.07548 -0.07553 1.35477 D1 -0.03771 -0.00106 0.00000 -0.01821 -0.01821 -0.05592 D2 -3.00950 0.00252 0.00000 0.02647 0.02645 -2.98304 D3 1.51956 -0.00470 0.00000 -0.04901 -0.04896 1.47060 D4 -3.09365 0.00012 0.00000 -0.00091 -0.00092 -3.09457 D5 0.21775 0.00370 0.00000 0.04376 0.04374 0.26150 D6 -1.53638 -0.00352 0.00000 -0.03171 -0.03167 -1.56805 D7 3.03279 -0.00190 0.00000 -0.03072 -0.03083 3.00195 D8 0.04293 0.00109 0.00000 0.01983 0.01985 0.06278 D9 -1.51931 0.00428 0.00000 0.05392 0.05405 -1.46527 D10 -0.19425 -0.00308 0.00000 -0.04795 -0.04804 -0.24229 D11 3.09908 -0.00009 0.00000 0.00261 0.00265 3.10172 D12 1.53683 0.00309 0.00000 0.03670 0.03684 1.57368 D13 -1.63168 -0.00218 0.00000 -0.02395 -0.02396 -1.65565 D14 1.67296 0.00125 0.00000 0.01872 0.01863 1.69160 D15 0.06768 -0.00016 0.00000 -0.00241 -0.00237 0.06531 D16 2.00098 0.00058 0.00000 0.00637 0.00603 2.00701 D17 -2.17469 0.00038 0.00000 0.00540 0.00541 -2.16927 D18 -0.13976 0.00005 0.00000 0.00244 0.00245 -0.13731 D19 2.00185 0.00054 0.00000 0.00593 0.00563 2.00748 D20 -0.13975 0.00005 0.00000 0.00245 0.00247 -0.13728 D21 -2.17431 0.00033 0.00000 0.00487 0.00494 -2.16937 D22 1.63832 0.00199 0.00000 0.03162 0.03180 1.67012 D23 -1.64850 -0.00087 0.00000 -0.01670 -0.01663 -1.66513 D24 -1.95586 0.00027 0.00000 -0.00166 -0.00146 -1.95733 D25 2.21848 0.00062 0.00000 0.00223 0.00217 2.22065 D26 -1.95501 0.00021 0.00000 -0.00214 -0.00189 -1.95689 D27 2.21921 0.00058 0.00000 0.00178 0.00178 2.22099 D28 -1.51736 0.00415 0.00000 0.05312 0.05324 -1.46413 D29 3.03228 -0.00190 0.00000 -0.03072 -0.03084 3.00144 D30 0.04144 0.00110 0.00000 0.02005 0.02007 0.06151 D31 1.53928 0.00296 0.00000 0.03606 0.03620 1.57548 D32 -0.19426 -0.00308 0.00000 -0.04778 -0.04788 -0.24214 D33 3.09808 -0.00009 0.00000 0.00299 0.00303 3.10111 D34 1.52244 -0.00483 0.00000 -0.04959 -0.04955 1.47289 D35 -3.00959 0.00253 0.00000 0.02649 0.02646 -2.98313 D36 -0.03981 -0.00105 0.00000 -0.01811 -0.01811 -0.05792 D37 -1.53403 -0.00365 0.00000 -0.03245 -0.03243 -1.56645 D38 0.21712 0.00371 0.00000 0.04362 0.04359 0.26071 D39 -3.09628 0.00013 0.00000 -0.00098 -0.00099 -3.09727 D40 1.64303 0.00175 0.00000 0.03000 0.03020 1.67323 D41 -1.64289 -0.00112 0.00000 -0.01854 -0.01845 -1.66134 D42 0.06767 -0.00016 0.00000 -0.00241 -0.00238 0.06529 D43 -1.62630 -0.00248 0.00000 -0.02547 -0.02545 -1.65176 D44 1.68022 0.00094 0.00000 0.01713 0.01707 1.69729 Item Value Threshold Converged? Maximum Force 0.016948 0.000450 NO RMS Force 0.003484 0.000300 NO Maximum Displacement 0.099783 0.001800 NO RMS Displacement 0.032608 0.001200 NO Predicted change in Energy=-1.157977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045622 2.036726 -0.063966 2 1 0 0.081621 2.878777 0.605584 3 6 0 1.234963 1.475445 -0.456222 4 1 0 2.170059 1.898984 -0.144443 5 1 0 1.281892 0.742710 -1.216407 6 6 0 -1.195930 1.520974 -0.378421 7 1 0 -1.322070 0.784585 -1.115310 8 1 0 -2.091825 1.983699 -0.012770 9 6 0 -0.021733 -0.990967 0.251330 10 1 0 -0.035669 -1.833778 -0.418104 11 6 0 -1.232390 -0.416704 0.583759 12 1 0 -1.311262 0.324352 1.322322 13 1 0 -2.154760 -0.835232 0.230980 14 6 0 1.199066 -0.487846 0.625898 15 1 0 1.293868 0.241912 1.384679 16 1 0 2.107593 -0.957709 0.301987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076403 0.000000 3 C 1.372382 2.104037 0.000000 4 H 2.130418 2.425718 1.072845 0.000000 5 H 2.128606 3.053373 1.056875 1.809673 0.000000 6 C 1.380700 2.108087 2.432563 3.395220 2.729014 7 H 2.131610 3.052452 2.729487 3.792022 2.606260 8 H 2.138717 2.430513 3.394479 4.264759 3.790879 9 C 3.044811 3.887300 2.857114 3.648617 2.619032 10 H 3.887522 4.823885 3.544984 4.344380 3.001924 11 C 2.841159 3.547859 3.278661 4.179635 3.302492 12 H 2.587500 2.996486 3.312325 4.092733 3.653029 13 H 3.629989 4.351505 4.159531 5.130394 4.049125 14 C 2.860037 3.547287 2.242049 2.689463 2.217029 15 H 2.622603 3.004928 2.216752 2.419052 2.648885 16 H 3.654079 4.349180 2.693808 2.892041 2.424609 6 7 8 9 10 6 C 0.000000 7 H 1.049373 0.000000 8 H 1.072587 1.801663 0.000000 9 C 2.843443 2.590592 3.633685 0.000000 10 H 3.549949 2.999458 4.354905 1.076414 0.000000 11 C 2.163727 2.082780 2.618475 1.380571 2.108072 12 H 2.082722 2.480722 2.268299 2.130722 3.051843 13 H 2.615804 2.264879 2.830150 2.138801 2.430833 14 C 3.283293 3.317681 4.164900 1.372509 2.103817 15 H 3.308113 3.658903 4.055811 2.129619 3.053880 16 H 4.185700 4.099623 5.136736 2.130188 2.424789 11 12 13 14 15 11 C 0.000000 12 H 1.049220 0.000000 13 H 1.072560 1.801985 0.000000 14 C 2.432861 2.728813 3.394817 0.000000 15 H 2.730793 2.607180 3.792663 1.057016 0.000000 16 H 3.395227 3.791218 4.264703 1.072899 1.809271 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 -1.508368 -0.017068 -0.206753 2 1 0 -2.167643 -0.032926 -1.057486 3 6 0 -1.073518 -1.219139 0.292610 4 1 0 -1.424244 -2.144157 -0.122516 5 1 0 -0.543144 -1.285137 1.204385 6 6 0 -1.064310 1.212764 0.236709 7 1 0 -0.522365 1.319947 1.128893 8 1 0 -1.413976 2.119540 -0.217090 9 6 0 1.508180 0.001746 0.206722 10 1 0 2.167904 -0.004466 1.057246 11 6 0 1.046813 1.224825 -0.237345 12 1 0 0.503678 1.322711 -1.129693 13 1 0 1.382747 2.136845 0.216255 14 6 0 1.090972 -1.207024 -0.291871 15 1 0 0.561118 -1.282796 -1.203351 16 1 0 1.457308 -2.126185 0.122922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6642849 3.5972467 2.2520201 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1686225368 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000109 0.003052 0.000379 Ang= -0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724296. 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(RHF) = -231.578015270 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0010 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 0.000030404 0.008354207 -0.007378166 2 1 0.000167934 -0.002448330 0.003068696 3 6 -0.001519190 -0.009501741 0.000817570 4 1 0.000185919 0.000338064 -0.000463527 5 1 0.000980298 0.007889305 -0.018865880 6 6 0.002434663 -0.008751390 0.000149934 7 1 -0.002171453 0.009975328 -0.030053070 8 1 -0.000006779 0.000781177 -0.000355439 9 6 -0.000216567 -0.008419563 0.007419113 10 1 0.000225863 0.002436905 -0.003071868 11 6 0.002677962 0.008623419 -0.000254400 12 1 -0.002336452 -0.009795249 0.030159055 13 1 -0.000038631 -0.000896420 0.000512916 14 6 -0.001290783 0.009576971 -0.000724217 15 1 0.000699853 -0.007984905 0.018795364 16 1 0.000176959 -0.000177779 0.000243919 ------------------------------------------------------------------- Cartesian Forces: Max 0.030159055 RMS 0.008526543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016935068 RMS 0.003344626 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05004 0.00131 0.00757 0.01043 0.01170 Eigenvalues --- 0.01398 0.01511 0.01774 0.02200 0.02401 Eigenvalues --- 0.02544 0.02677 0.02725 0.02787 0.03384 Eigenvalues --- 0.03727 0.04423 0.04798 0.06478 0.06679 Eigenvalues --- 0.07523 0.08013 0.08571 0.09480 0.14448 Eigenvalues --- 0.14780 0.14981 0.17000 0.24813 0.28382 Eigenvalues --- 0.28491 0.34511 0.37007 0.38690 0.39054 Eigenvalues --- 0.39958 0.40329 0.40393 0.40412 0.45111 Eigenvalues --- 0.46428 0.54538 Eigenvectors required to have negative eigenvalues: A16 A25 R10 R11 R7 1 0.21858 0.21775 0.21100 0.20920 -0.20010 R6 R12 A27 A32 A9 1 -0.19752 -0.17542 0.17409 -0.17313 0.17259 RFO step: Lambda0=1.444084874D-04 Lambda=-3.08025027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.03230769 RMS(Int)= 0.00071925 Iteration 2 RMS(Cart)= 0.00079660 RMS(Int)= 0.00020465 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00020465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03411 0.00000 0.00000 -0.00003 -0.00003 2.03407 R2 2.59343 0.00015 0.00000 0.00861 0.00859 2.60202 R3 2.60915 0.00049 0.00000 -0.00522 -0.00519 2.60396 R4 2.02738 0.00016 0.00000 0.00017 0.00017 2.02755 R5 1.99720 0.00117 0.00000 0.00442 0.00438 2.00158 R6 4.18905 0.00888 0.00000 0.05903 0.05909 4.24814 R7 4.18958 0.00891 0.00000 0.05866 0.05871 4.24829 R8 1.98303 -0.00007 0.00000 -0.00220 -0.00197 1.98106 R9 2.02690 0.00022 0.00000 0.00071 0.00071 2.02760 R10 3.93577 0.00721 0.00000 0.07365 0.07387 4.00964 R11 3.93588 0.00719 0.00000 0.07321 0.07344 4.00932 R12 4.68788 0.01694 0.00000 0.17719 0.17658 4.86446 R13 2.03413 0.00000 0.00000 -0.00007 -0.00007 2.03406 R14 2.60890 0.00052 0.00000 -0.00528 -0.00526 2.60364 R15 2.59367 0.00012 0.00000 0.00845 0.00841 2.60208 R16 1.98274 -0.00001 0.00000 -0.00213 -0.00190 1.98083 R17 2.02684 0.00021 0.00000 0.00074 0.00074 2.02758 R18 1.99747 0.00114 0.00000 0.00438 0.00434 2.00181 R19 2.02748 0.00015 0.00000 0.00016 0.00016 2.02764 A1 2.05867 0.00005 0.00000 -0.00132 -0.00126 2.05740 A2 2.05325 0.00027 0.00000 0.00481 0.00488 2.05813 A3 2.16689 -0.00044 0.00000 -0.00537 -0.00570 2.16119 A4 2.10695 -0.00024 0.00000 -0.00195 -0.00229 2.10466 A5 2.12659 -0.00006 0.00000 -0.00153 -0.00220 2.12439 A6 1.58405 -0.00195 0.00000 -0.01803 -0.01817 1.56588 A7 2.03089 -0.00033 0.00000 -0.00604 -0.00625 2.02464 A8 1.52596 -0.00162 0.00000 -0.02033 -0.02026 1.50570 A9 1.78273 0.00664 0.00000 0.08461 0.08463 1.86736 A10 1.35457 -0.00663 0.00000 -0.08422 -0.08426 1.27031 A11 2.12958 0.00000 0.00000 -0.00404 -0.00454 2.12504 A12 2.10865 -0.00040 0.00000 -0.00266 -0.00292 2.10573 A13 1.64931 -0.00123 0.00000 -0.01566 -0.01597 1.63335 A14 2.02832 -0.00024 0.00000 -0.00200 -0.00240 2.02592 A15 1.49395 -0.00188 0.00000 -0.00715 -0.00711 1.48684 A16 1.39664 -0.00640 0.00000 -0.06813 -0.06844 1.32820 A17 2.05340 0.00027 0.00000 0.00537 0.00545 2.05885 A18 2.05811 0.00008 0.00000 -0.00066 -0.00060 2.05752 A19 2.16736 -0.00048 0.00000 -0.00664 -0.00700 2.16036 A20 1.65213 -0.00139 0.00000 -0.01564 -0.01594 1.63619 A21 1.49043 -0.00170 0.00000 -0.00791 -0.00785 1.48258 A22 2.12846 0.00005 0.00000 -0.00421 -0.00472 2.12374 A23 2.10903 -0.00042 0.00000 -0.00239 -0.00265 2.10637 A24 2.02917 -0.00027 0.00000 -0.00196 -0.00233 2.02684 A25 1.39674 -0.00641 0.00000 -0.06836 -0.06865 1.32809 A26 1.58071 -0.00175 0.00000 -0.01620 -0.01633 1.56438 A27 1.78234 0.00663 0.00000 0.08480 0.08484 1.86718 A28 1.53135 -0.00184 0.00000 -0.02316 -0.02310 1.50825 A29 2.12794 -0.00012 0.00000 -0.00241 -0.00315 2.12478 A30 2.10629 -0.00021 0.00000 -0.00150 -0.00184 2.10445 A31 2.02988 -0.00030 0.00000 -0.00553 -0.00563 2.02425 A32 1.35477 -0.00661 0.00000 -0.08437 -0.08442 1.27036 D1 -0.05592 -0.00128 0.00000 -0.02109 -0.02113 -0.07705 D2 -2.98304 0.00230 0.00000 0.03339 0.03331 -2.94973 D3 1.47060 -0.00433 0.00000 -0.05543 -0.05540 1.41520 D4 -3.09457 0.00017 0.00000 0.00061 0.00055 -3.09402 D5 0.26150 0.00375 0.00000 0.05509 0.05499 0.31649 D6 -1.56805 -0.00288 0.00000 -0.03372 -0.03372 -1.60177 D7 3.00195 -0.00230 0.00000 -0.02525 -0.02529 2.97666 D8 0.06278 0.00158 0.00000 0.02728 0.02723 0.09002 D9 -1.46527 0.00451 0.00000 0.04505 0.04507 -1.42020 D10 -0.24229 -0.00376 0.00000 -0.04722 -0.04731 -0.28961 D11 3.10172 0.00012 0.00000 0.00530 0.00521 3.10694 D12 1.57368 0.00306 0.00000 0.02308 0.02305 1.59672 D13 -1.65565 -0.00213 0.00000 -0.03633 -0.03640 -1.69205 D14 1.69160 0.00130 0.00000 0.01546 0.01525 1.70684 D15 0.06531 -0.00014 0.00000 -0.00286 -0.00271 0.06260 D16 2.00701 0.00053 0.00000 0.01114 0.01091 2.01791 D17 -2.16927 0.00040 0.00000 0.01021 0.01029 -2.15898 D18 -0.13731 0.00008 0.00000 0.00440 0.00415 -0.13315 D19 2.00748 0.00050 0.00000 0.01042 0.01028 2.01776 D20 -0.13728 0.00008 0.00000 0.00439 0.00414 -0.13314 D21 -2.16937 0.00038 0.00000 0.00984 0.01004 -2.15933 D22 1.67012 0.00248 0.00000 0.02450 0.02447 1.69459 D23 -1.66513 -0.00126 0.00000 -0.02581 -0.02583 -1.69097 D24 -1.95733 -0.00003 0.00000 -0.00011 -0.00004 -1.95736 D25 2.22065 0.00040 0.00000 0.00221 0.00231 2.22296 D26 -1.95689 -0.00006 0.00000 -0.00015 -0.00007 -1.95697 D27 2.22099 0.00038 0.00000 0.00191 0.00200 2.22299 D28 -1.46413 0.00441 0.00000 0.04564 0.04564 -1.41849 D29 3.00144 -0.00230 0.00000 -0.02490 -0.02495 2.97649 D30 0.06151 0.00158 0.00000 0.02700 0.02695 0.08846 D31 1.57548 0.00295 0.00000 0.02294 0.02289 1.59837 D32 -0.24214 -0.00376 0.00000 -0.04759 -0.04770 -0.28984 D33 3.10111 0.00012 0.00000 0.00430 0.00420 3.10531 D34 1.47289 -0.00444 0.00000 -0.05693 -0.05691 1.41599 D35 -2.98313 0.00231 0.00000 0.03317 0.03308 -2.95005 D36 -0.05792 -0.00126 0.00000 -0.02040 -0.02043 -0.07835 D37 -1.56645 -0.00298 0.00000 -0.03450 -0.03450 -1.60095 D38 0.26071 0.00377 0.00000 0.05560 0.05549 0.31619 D39 -3.09727 0.00020 0.00000 0.00203 0.00198 -3.09529 D40 1.67323 0.00229 0.00000 0.02458 0.02455 1.69777 D41 -1.66134 -0.00145 0.00000 -0.02512 -0.02515 -1.68649 D42 0.06529 -0.00014 0.00000 -0.00285 -0.00270 0.06259 D43 -1.65176 -0.00236 0.00000 -0.03846 -0.03847 -1.69023 D44 1.69729 0.00106 0.00000 0.01245 0.01229 1.70958 Item Value Threshold Converged? Maximum Force 0.016935 0.000450 NO RMS Force 0.003345 0.000300 NO Maximum Displacement 0.098844 0.001800 NO RMS Displacement 0.032776 0.001200 NO Predicted change in Energy=-1.113884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043811 2.004821 -0.064705 2 1 0 0.087258 2.826472 0.629276 3 6 0 1.232419 1.436675 -0.465148 4 1 0 2.169869 1.851347 -0.148256 5 1 0 1.277378 0.746626 -1.267458 6 6 0 -1.196031 1.496927 -0.386573 7 1 0 -1.323167 0.800214 -1.159506 8 1 0 -2.090144 1.963560 -0.020429 9 6 0 -0.022496 -0.959864 0.251900 10 1 0 -0.028357 -1.782329 -0.442436 11 6 0 -1.231309 -0.393130 0.592311 12 1 0 -1.311761 0.308202 1.367173 13 1 0 -2.152549 -0.814670 0.238980 14 6 0 1.197481 -0.448875 0.634732 15 1 0 1.287255 0.238214 1.435977 16 1 0 2.109388 -0.908259 0.305060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076385 0.000000 3 C 1.376930 2.107295 0.000000 4 H 2.133228 2.427488 1.072934 0.000000 5 H 2.133392 3.056099 1.059193 1.808193 0.000000 6 C 1.377956 2.108665 2.430468 3.392889 2.730689 7 H 2.125629 3.048731 2.723644 3.785342 2.603336 8 H 2.134813 2.430599 3.393348 4.263408 3.791598 9 C 2.982281 3.806678 2.798637 3.587409 2.628732 10 H 3.806625 4.733178 3.457175 4.257034 2.963312 11 C 2.794239 3.479341 3.245976 4.141754 3.324349 12 H 2.601224 2.973790 3.332222 4.098728 3.719830 13 H 3.586886 4.292665 4.125816 5.093221 4.058497 14 C 2.800142 3.458399 2.183176 2.617180 2.248096 15 H 2.630418 2.964766 2.248020 2.427138 2.750844 16 H 3.590177 4.259383 2.619353 2.797244 2.429753 6 7 8 9 10 6 C 0.000000 7 H 1.048331 0.000000 8 H 1.072962 1.799757 0.000000 9 C 2.796543 2.604167 3.591064 0.000000 10 H 3.481393 2.976617 4.296596 1.076376 0.000000 11 C 2.128796 2.121643 2.582060 1.377786 2.108950 12 H 2.121812 2.574162 2.295981 2.124624 3.048299 13 H 2.578705 2.291612 2.791012 2.135035 2.431642 14 C 3.249325 3.336642 4.130080 1.376959 2.107385 15 H 3.327575 3.723799 4.062605 2.133747 3.056446 16 H 4.145970 4.104420 5.097976 2.133172 2.427489 11 12 13 14 15 11 C 0.000000 12 H 1.048212 0.000000 13 H 1.072951 1.800162 0.000000 14 C 2.429800 2.721384 3.393100 0.000000 15 H 2.730115 2.600868 3.791255 1.059313 0.000000 16 H 3.392363 3.783137 4.263477 1.072983 1.808114 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 -1.474884 -0.015992 -0.218137 2 1 0 -2.097006 -0.039048 -1.096225 3 6 0 -1.042430 -1.217759 0.296329 4 1 0 -1.377998 -2.145044 -0.126428 5 1 0 -0.576116 -1.281790 1.245192 6 6 0 -1.045949 1.211975 0.236701 7 1 0 -0.563336 1.320154 1.161027 8 1 0 -1.392989 2.117244 -0.222970 9 6 0 1.475212 0.001989 0.218452 10 1 0 2.097490 -0.012551 1.096600 11 6 0 1.029378 1.223395 -0.237283 12 1 0 0.545779 1.322862 -1.161938 13 1 0 1.362231 2.134028 0.222258 14 6 0 1.058843 -1.205519 -0.295920 15 1 0 0.593179 -1.276255 -1.244760 16 1 0 1.407746 -2.128128 0.126397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6417867 3.7307754 2.3130351 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4330921163 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000093 0.003293 0.000113 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724353. 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(RHF) = -231.588931131 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0010 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 0.001433419 0.010385367 -0.008331826 2 1 -0.000016961 -0.002616617 0.003053456 3 6 -0.001854669 -0.013075483 0.003108747 4 1 0.000188357 0.001099037 -0.000953185 5 1 0.000582335 0.008293712 -0.016680107 6 6 0.002128551 -0.007110185 0.001400807 7 1 -0.002352744 0.008220178 -0.028801932 8 1 -0.000038714 0.000632292 -0.000417791 9 6 0.001097289 -0.010377855 0.008248053 10 1 0.000046629 0.002625743 -0.003052798 11 6 0.002108952 0.006995116 -0.001521013 12 1 -0.002458484 -0.008058782 0.028888821 13 1 -0.000050348 -0.000777975 0.000621937 14 6 -0.001322226 0.013131337 -0.003026108 15 1 0.000365198 -0.008372839 0.016612416 16 1 0.000143415 -0.000993048 0.000850524 ------------------------------------------------------------------- Cartesian Forces: Max 0.028888821 RMS 0.008386528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015971536 RMS 0.003093981 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04990 0.00375 0.00755 0.01036 0.01160 Eigenvalues --- 0.01396 0.01509 0.01773 0.02208 0.02485 Eigenvalues --- 0.02522 0.02646 0.02760 0.02777 0.03334 Eigenvalues --- 0.03657 0.04416 0.04679 0.06377 0.06599 Eigenvalues --- 0.07414 0.07827 0.08379 0.09293 0.14310 Eigenvalues --- 0.14748 0.14936 0.16833 0.23899 0.27753 Eigenvalues --- 0.28405 0.34457 0.37003 0.38680 0.39051 Eigenvalues --- 0.39956 0.40328 0.40391 0.40410 0.45017 Eigenvalues --- 0.46401 0.54544 Eigenvectors required to have negative eigenvalues: A16 A25 R10 R11 R7 1 0.21834 0.21759 0.20822 0.20655 -0.19754 R6 D22 A27 A32 A9 1 -0.19481 -0.17502 0.17458 -0.17373 0.17292 RFO step: Lambda0=3.578302098D-05 Lambda=-2.71368182D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03071156 RMS(Int)= 0.00078491 Iteration 2 RMS(Cart)= 0.00077293 RMS(Int)= 0.00027561 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00027561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03407 -0.00003 0.00000 -0.00026 -0.00026 2.03381 R2 2.60202 -0.00005 0.00000 0.00309 0.00302 2.60504 R3 2.60396 0.00111 0.00000 0.00119 0.00124 2.60520 R4 2.02755 0.00031 0.00000 0.00069 0.00069 2.02824 R5 2.00158 0.00078 0.00000 0.00191 0.00186 2.00344 R6 4.24814 0.00741 0.00000 0.06140 0.06132 4.30946 R7 4.24829 0.00741 0.00000 0.06117 0.06111 4.30940 R8 1.98106 0.00184 0.00000 0.00615 0.00641 1.98747 R9 2.02760 0.00016 0.00000 0.00074 0.00074 2.02835 R10 4.00964 0.00682 0.00000 0.07469 0.07504 4.08468 R11 4.00932 0.00678 0.00000 0.07450 0.07485 4.08418 R12 4.86446 0.01597 0.00000 0.18019 0.17955 5.04401 R13 2.03406 -0.00004 0.00000 -0.00027 -0.00027 2.03378 R14 2.60364 0.00118 0.00000 0.00165 0.00172 2.60536 R15 2.60208 -0.00001 0.00000 0.00346 0.00341 2.60548 R16 1.98083 0.00186 0.00000 0.00607 0.00634 1.98718 R17 2.02758 0.00014 0.00000 0.00072 0.00072 2.02830 R18 2.00181 0.00073 0.00000 0.00175 0.00171 2.00352 R19 2.02764 0.00029 0.00000 0.00064 0.00064 2.02828 A1 2.05740 0.00041 0.00000 0.00333 0.00335 2.06075 A2 2.05813 0.00025 0.00000 0.00318 0.00320 2.06133 A3 2.16119 -0.00085 0.00000 -0.00977 -0.01023 2.15096 A4 2.10466 -0.00068 0.00000 -0.00206 -0.00252 2.10214 A5 2.12439 0.00002 0.00000 -0.00926 -0.01038 2.11401 A6 1.56588 -0.00132 0.00000 -0.00990 -0.00998 1.55591 A7 2.02464 -0.00033 0.00000 -0.00511 -0.00584 2.01880 A8 1.50570 -0.00112 0.00000 -0.00909 -0.00910 1.49660 A9 1.86736 0.00616 0.00000 0.08284 0.08304 1.95040 A10 1.27031 -0.00614 0.00000 -0.08219 -0.08242 1.18789 A11 2.12504 -0.00004 0.00000 -0.00068 -0.00113 2.12391 A12 2.10573 -0.00023 0.00000 -0.00297 -0.00325 2.10248 A13 1.63335 -0.00099 0.00000 -0.01410 -0.01431 1.61904 A14 2.02592 -0.00043 0.00000 -0.00635 -0.00660 2.01932 A15 1.48684 -0.00163 0.00000 -0.01350 -0.01342 1.47343 A16 1.32820 -0.00550 0.00000 -0.06850 -0.06862 1.25958 A17 2.05885 0.00020 0.00000 0.00263 0.00263 2.06148 A18 2.05752 0.00038 0.00000 0.00281 0.00281 2.06033 A19 2.16036 -0.00078 0.00000 -0.00870 -0.00912 2.15123 A20 1.63619 -0.00122 0.00000 -0.01566 -0.01589 1.62030 A21 1.48258 -0.00142 0.00000 -0.01155 -0.01146 1.47112 A22 2.12374 0.00003 0.00000 0.00022 -0.00018 2.12356 A23 2.10637 -0.00025 0.00000 -0.00329 -0.00357 2.10280 A24 2.02684 -0.00047 0.00000 -0.00702 -0.00734 2.01950 A25 1.32809 -0.00552 0.00000 -0.06858 -0.06870 1.25939 A26 1.56438 -0.00125 0.00000 -0.01038 -0.01047 1.55391 A27 1.86718 0.00617 0.00000 0.08303 0.08323 1.95041 A28 1.50825 -0.00123 0.00000 -0.00893 -0.00894 1.49931 A29 2.12478 -0.00001 0.00000 -0.00871 -0.00982 2.11496 A30 2.10445 -0.00065 0.00000 -0.00226 -0.00272 2.10173 A31 2.02425 -0.00032 0.00000 -0.00549 -0.00623 2.01802 A32 1.27036 -0.00613 0.00000 -0.08227 -0.08250 1.18786 D1 -0.07705 -0.00188 0.00000 -0.03594 -0.03585 -0.11290 D2 -2.94973 0.00257 0.00000 0.03827 0.03812 -2.91161 D3 1.41520 -0.00393 0.00000 -0.05227 -0.05219 1.36302 D4 -3.09402 -0.00008 0.00000 -0.00492 -0.00482 -3.09884 D5 0.31649 0.00437 0.00000 0.06929 0.06914 0.38563 D6 -1.60177 -0.00213 0.00000 -0.02126 -0.02116 -1.62293 D7 2.97666 -0.00173 0.00000 -0.02126 -0.02129 2.95537 D8 0.09002 0.00164 0.00000 0.02693 0.02698 0.11700 D9 -1.42020 0.00413 0.00000 0.05102 0.05102 -1.36918 D10 -0.28961 -0.00352 0.00000 -0.05228 -0.05231 -0.34192 D11 3.10694 -0.00015 0.00000 -0.00409 -0.00404 3.10289 D12 1.59672 0.00233 0.00000 0.02000 0.01999 1.61672 D13 -1.69205 -0.00277 0.00000 -0.04565 -0.04525 -1.73730 D14 1.70684 0.00154 0.00000 0.02487 0.02485 1.73170 D15 0.06260 -0.00019 0.00000 -0.00519 -0.00507 0.05753 D16 2.01791 0.00096 0.00000 0.01194 0.01200 2.02991 D17 -2.15898 0.00044 0.00000 0.01106 0.01082 -2.14816 D18 -0.13315 0.00023 0.00000 0.00927 0.00916 -0.12399 D19 2.01776 0.00095 0.00000 0.01222 0.01227 2.03003 D20 -0.13314 0.00023 0.00000 0.00926 0.00915 -0.12400 D21 -2.15933 0.00045 0.00000 0.01115 0.01091 -2.14842 D22 1.69459 0.00205 0.00000 0.02640 0.02666 1.72125 D23 -1.69097 -0.00115 0.00000 -0.01929 -0.01903 -1.71000 D24 -1.95736 0.00015 0.00000 -0.00185 -0.00173 -1.95909 D25 2.22296 0.00036 0.00000 0.00059 0.00064 2.22360 D26 -1.95697 0.00014 0.00000 -0.00252 -0.00234 -1.95931 D27 2.22299 0.00034 0.00000 0.00005 0.00017 2.22316 D28 -1.41849 0.00403 0.00000 0.05031 0.05031 -1.36818 D29 2.97649 -0.00172 0.00000 -0.02136 -0.02139 2.95510 D30 0.08846 0.00166 0.00000 0.02753 0.02759 0.11606 D31 1.59837 0.00222 0.00000 0.01924 0.01924 1.61760 D32 -0.28984 -0.00352 0.00000 -0.05243 -0.05246 -0.34230 D33 3.10531 -0.00015 0.00000 -0.00354 -0.00348 3.10184 D34 1.41599 -0.00400 0.00000 -0.05209 -0.05201 1.36398 D35 -2.95005 0.00255 0.00000 0.03849 0.03835 -2.91170 D36 -0.07835 -0.00186 0.00000 -0.03567 -0.03558 -0.11393 D37 -1.60095 -0.00219 0.00000 -0.02103 -0.02095 -1.62190 D38 0.31619 0.00437 0.00000 0.06955 0.06941 0.38561 D39 -3.09529 -0.00005 0.00000 -0.00460 -0.00452 -3.09980 D40 1.69777 0.00181 0.00000 0.02488 0.02518 1.72295 D41 -1.68649 -0.00139 0.00000 -0.02145 -0.02115 -1.70763 D42 0.06259 -0.00019 0.00000 -0.00518 -0.00506 0.05753 D43 -1.69023 -0.00285 0.00000 -0.04539 -0.04502 -1.73525 D44 1.70958 0.00142 0.00000 0.02505 0.02502 1.73459 Item Value Threshold Converged? Maximum Force 0.015972 0.000450 NO RMS Force 0.003094 0.000300 NO Maximum Displacement 0.092123 0.001800 NO RMS Displacement 0.031130 0.001200 NO Predicted change in Energy=-1.043348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044680 1.978285 -0.066848 2 1 0 0.089556 2.778181 0.651803 3 6 0 1.229843 1.400675 -0.469458 4 1 0 2.169829 1.811063 -0.153260 5 1 0 1.268733 0.761663 -1.314515 6 6 0 -1.193857 1.471234 -0.397758 7 1 0 -1.322463 0.810578 -1.205911 8 1 0 -2.088406 1.937032 -0.030465 9 6 0 -0.020628 -0.932842 0.254367 10 1 0 -0.024369 -1.733579 -0.464714 11 6 0 -1.228666 -0.367579 0.603555 12 1 0 -1.313368 0.297697 1.413512 13 1 0 -2.149835 -0.789322 0.249129 14 6 0 1.196899 -0.412603 0.639026 15 1 0 1.279963 0.223568 1.483092 16 1 0 2.111136 -0.868123 0.309340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076246 0.000000 3 C 1.378528 2.110688 0.000000 4 H 2.133469 2.431251 1.073300 0.000000 5 H 2.129589 3.053394 1.060175 1.806026 0.000000 6 C 1.378613 2.111122 2.425786 3.389638 2.721816 7 H 2.128400 3.052272 2.721185 3.782215 2.593932 8 H 2.133795 2.432393 3.389862 4.261867 3.781621 9 C 2.929523 3.733870 2.744613 3.534583 2.644842 10 H 3.733765 4.649255 3.375888 4.180430 2.936070 11 C 2.752077 3.411135 3.212841 4.107191 3.345322 12 H 2.619186 2.949780 3.351128 4.108249 3.784791 13 H 3.546179 4.231323 4.090804 5.058005 4.066589 14 C 2.746308 3.377495 2.125511 2.553233 2.280434 15 H 2.647125 2.938394 2.280470 2.447376 2.848908 16 H 3.537484 4.183252 2.555513 2.719463 2.450051 6 7 8 9 10 6 C 0.000000 7 H 1.051722 0.000000 8 H 1.073354 1.799234 0.000000 9 C 2.753419 2.620439 3.548663 0.000000 10 H 3.412187 2.950790 4.233463 1.076230 0.000000 11 C 2.094057 2.161255 2.540151 1.378699 2.111276 12 H 2.161521 2.669178 2.318010 2.128149 3.052103 13 H 2.538203 2.315463 2.741341 2.134045 2.432859 14 C 3.215505 3.353677 4.094170 1.378761 2.110620 15 H 3.348739 3.787868 4.070961 2.130396 3.053793 16 H 4.110420 4.111402 5.061671 2.133455 2.430752 11 12 13 14 15 11 C 0.000000 12 H 1.051568 0.000000 13 H 1.073330 1.799187 0.000000 14 C 2.426242 2.721359 3.390364 0.000000 15 H 2.723281 2.595324 3.783137 1.060217 0.000000 16 H 3.389894 3.782269 4.262125 1.073322 1.805638 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 -1.446507 -0.017653 -0.230238 2 1 0 -2.028417 -0.042484 -1.135263 3 6 0 -1.012224 -1.215993 0.294853 4 1 0 -1.337222 -2.146012 -0.131073 5 1 0 -0.620029 -1.273388 1.278144 6 6 0 -1.028096 1.209108 0.239405 7 1 0 -0.602977 1.319157 1.195063 8 1 0 -1.367880 2.114688 -0.225957 9 6 0 1.446540 0.001877 0.230203 10 1 0 2.028584 -0.014438 1.135316 11 6 0 1.010349 1.222386 -0.239802 12 1 0 0.584174 1.325701 -1.195573 13 1 0 1.335930 2.133049 0.225739 14 6 0 1.029913 -1.203161 -0.294478 15 1 0 0.638527 -1.267754 -1.277689 16 1 0 1.369462 -2.127905 0.131638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6258901 3.8579704 2.3716996 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6273763830 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000056 0.003761 -0.000299 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724419. 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(RHF) = -231.599038190 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0010 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 -0.001532762 0.011866317 -0.008433063 2 1 -0.000112876 -0.002652009 0.002863698 3 6 -0.000065047 -0.013888811 0.004524681 4 1 0.000142448 0.001523113 -0.001205716 5 1 0.000788370 0.006573063 -0.014546781 6 6 0.002425882 -0.006402287 0.001647814 7 1 -0.001532825 0.008286404 -0.024813427 8 1 -0.000023660 0.000932816 -0.000659137 9 6 -0.001950653 -0.011688033 0.008580550 10 1 -0.000048838 0.002644519 -0.002866871 11 6 0.002691265 0.006200043 -0.001801171 12 1 -0.001599583 -0.008127125 0.024917193 13 1 -0.000046882 -0.001049379 0.000748449 14 6 0.000208557 0.013820906 -0.004543400 15 1 0.000569171 -0.006607704 0.014519534 16 1 0.000087431 -0.001431832 0.001067645 ------------------------------------------------------------------- Cartesian Forces: Max 0.024917193 RMS 0.007744310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013492500 RMS 0.002692551 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04966 0.00752 0.00776 0.01028 0.01148 Eigenvalues --- 0.01406 0.01506 0.01774 0.02194 0.02460 Eigenvalues --- 0.02489 0.02611 0.02761 0.02872 0.03311 Eigenvalues --- 0.03572 0.04461 0.04553 0.06232 0.06584 Eigenvalues --- 0.07292 0.07599 0.08160 0.09077 0.14155 Eigenvalues --- 0.14668 0.14864 0.16643 0.22930 0.27001 Eigenvalues --- 0.28381 0.34317 0.37001 0.38669 0.39048 Eigenvalues --- 0.39954 0.40326 0.40390 0.40408 0.44923 Eigenvalues --- 0.46372 0.54571 Eigenvectors required to have negative eigenvalues: R10 R11 A16 A25 A27 1 0.21967 0.21783 0.19975 0.19893 0.19405 A32 A9 A10 R7 R6 1 -0.19310 0.19222 -0.19190 -0.18178 -0.17905 RFO step: Lambda0=2.532325548D-04 Lambda=-2.09918111D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.02833127 RMS(Int)= 0.00079936 Iteration 2 RMS(Cart)= 0.00075620 RMS(Int)= 0.00033566 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00033566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03381 -0.00006 0.00000 -0.00051 -0.00051 2.03330 R2 2.60504 0.00221 0.00000 0.00039 0.00036 2.60540 R3 2.60520 -0.00006 0.00000 0.00768 0.00772 2.61292 R4 2.02824 0.00035 0.00000 0.00154 0.00154 2.02978 R5 2.00344 0.00197 0.00000 0.00679 0.00677 2.01021 R6 4.30946 0.00590 0.00000 0.07405 0.07402 4.38349 R7 4.30940 0.00593 0.00000 0.07445 0.07441 4.38381 R8 1.98747 0.00153 0.00000 0.00551 0.00591 1.99338 R9 2.02835 0.00020 0.00000 0.00037 0.00037 2.02872 R10 4.08468 0.00673 0.00000 0.07071 0.07126 4.15594 R11 4.08418 0.00673 0.00000 0.07182 0.07236 4.15654 R12 5.04401 0.01349 0.00000 0.19674 0.19565 5.23966 R13 2.03378 -0.00005 0.00000 -0.00044 -0.00044 2.03334 R14 2.60536 -0.00020 0.00000 0.00737 0.00740 2.61277 R15 2.60548 0.00207 0.00000 -0.00002 -0.00006 2.60542 R16 1.98718 0.00161 0.00000 0.00570 0.00608 1.99326 R17 2.02830 0.00021 0.00000 0.00038 0.00038 2.02868 R18 2.00352 0.00198 0.00000 0.00687 0.00685 2.01037 R19 2.02828 0.00035 0.00000 0.00150 0.00150 2.02979 A1 2.06075 0.00047 0.00000 0.00613 0.00603 2.06678 A2 2.06133 0.00029 0.00000 0.00154 0.00145 2.06277 A3 2.15096 -0.00104 0.00000 -0.01310 -0.01367 2.13729 A4 2.10214 -0.00073 0.00000 -0.00404 -0.00438 2.09776 A5 2.11401 -0.00019 0.00000 -0.00913 -0.00993 2.10408 A6 1.55591 -0.00091 0.00000 -0.00767 -0.00767 1.54824 A7 2.01880 -0.00031 0.00000 -0.00594 -0.00672 2.01208 A8 1.49660 -0.00079 0.00000 0.00531 0.00525 1.50185 A9 1.95040 0.00528 0.00000 0.06047 0.06061 2.01101 A10 1.18789 -0.00526 0.00000 -0.06001 -0.06015 1.12774 A11 2.12391 -0.00005 0.00000 -0.00839 -0.00941 2.11450 A12 2.10248 -0.00046 0.00000 -0.00388 -0.00439 2.09809 A13 1.61904 -0.00069 0.00000 -0.00886 -0.00905 1.60999 A14 2.01932 -0.00030 0.00000 -0.00577 -0.00650 2.01282 A15 1.47343 -0.00073 0.00000 -0.01284 -0.01290 1.46053 A16 1.25958 -0.00409 0.00000 -0.08184 -0.08229 1.17729 A17 2.06148 0.00027 0.00000 0.00136 0.00129 2.06276 A18 2.06033 0.00048 0.00000 0.00600 0.00591 2.06624 A19 2.15123 -0.00103 0.00000 -0.01268 -0.01325 2.13798 A20 1.62030 -0.00075 0.00000 -0.00911 -0.00929 1.61101 A21 1.47112 -0.00062 0.00000 -0.01118 -0.01124 1.45988 A22 2.12356 -0.00003 0.00000 -0.00836 -0.00935 2.11421 A23 2.10280 -0.00049 0.00000 -0.00407 -0.00459 2.09822 A24 2.01950 -0.00029 0.00000 -0.00577 -0.00656 2.01294 A25 1.25939 -0.00410 0.00000 -0.08136 -0.08182 1.17756 A26 1.55391 -0.00073 0.00000 -0.00724 -0.00722 1.54669 A27 1.95041 0.00526 0.00000 0.06018 0.06032 2.01072 A28 1.49931 -0.00095 0.00000 0.00570 0.00562 1.50493 A29 2.11496 -0.00026 0.00000 -0.00972 -0.01052 2.10444 A30 2.10173 -0.00072 0.00000 -0.00407 -0.00442 2.09731 A31 2.01802 -0.00025 0.00000 -0.00553 -0.00633 2.01169 A32 1.18786 -0.00525 0.00000 -0.05983 -0.05998 1.12788 D1 -0.11290 -0.00227 0.00000 -0.04608 -0.04602 -0.15892 D2 -2.91161 0.00200 0.00000 0.02080 0.02065 -2.89096 D3 1.36302 -0.00367 0.00000 -0.04416 -0.04412 1.31889 D4 -3.09884 -0.00019 0.00000 -0.00489 -0.00477 -3.10361 D5 0.38563 0.00408 0.00000 0.06199 0.06190 0.44754 D6 -1.62293 -0.00160 0.00000 -0.00297 -0.00287 -1.62580 D7 2.95537 -0.00153 0.00000 -0.03647 -0.03650 2.91887 D8 0.11700 0.00170 0.00000 0.03568 0.03561 0.15261 D9 -1.36918 0.00296 0.00000 0.05576 0.05579 -1.31339 D10 -0.34192 -0.00358 0.00000 -0.07729 -0.07728 -0.41919 D11 3.10289 -0.00036 0.00000 -0.00514 -0.00516 3.09773 D12 1.61672 0.00090 0.00000 0.01494 0.01502 1.63174 D13 -1.73730 -0.00258 0.00000 -0.03124 -0.03093 -1.76822 D14 1.73170 0.00158 0.00000 0.03223 0.03216 1.76386 D15 0.05753 -0.00010 0.00000 -0.00317 -0.00319 0.05434 D16 2.02991 0.00083 0.00000 0.00632 0.00627 2.03619 D17 -2.14816 0.00024 0.00000 0.00266 0.00226 -2.14590 D18 -0.12399 0.00017 0.00000 0.00515 0.00528 -0.11871 D19 2.03003 0.00083 0.00000 0.00569 0.00565 2.03569 D20 -0.12400 0.00017 0.00000 0.00517 0.00530 -0.11870 D21 -2.14842 0.00023 0.00000 0.00192 0.00151 -2.14691 D22 1.72125 0.00191 0.00000 0.04929 0.04921 1.77046 D23 -1.71000 -0.00120 0.00000 -0.01929 -0.01921 -1.72921 D24 -1.95909 -0.00032 0.00000 -0.01693 -0.01704 -1.97613 D25 2.22360 0.00007 0.00000 -0.01380 -0.01361 2.20999 D26 -1.95931 -0.00033 0.00000 -0.01688 -0.01696 -1.97627 D27 2.22316 0.00010 0.00000 -0.01360 -0.01335 2.20981 D28 -1.36818 0.00288 0.00000 0.05472 0.05474 -1.31344 D29 2.95510 -0.00153 0.00000 -0.03648 -0.03651 2.91859 D30 0.11606 0.00172 0.00000 0.03641 0.03634 0.15240 D31 1.61760 0.00083 0.00000 0.01478 0.01483 1.63244 D32 -0.34230 -0.00358 0.00000 -0.07642 -0.07641 -0.41871 D33 3.10184 -0.00032 0.00000 -0.00353 -0.00356 3.09827 D34 1.36398 -0.00374 0.00000 -0.04352 -0.04349 1.32049 D35 -2.91170 0.00201 0.00000 0.02124 0.02108 -2.89062 D36 -0.11393 -0.00226 0.00000 -0.04616 -0.04610 -0.16002 D37 -1.62190 -0.00168 0.00000 -0.00322 -0.00312 -1.62502 D38 0.38561 0.00407 0.00000 0.06155 0.06145 0.44705 D39 -3.09980 -0.00020 0.00000 -0.00585 -0.00573 -3.10553 D40 1.72295 0.00183 0.00000 0.04853 0.04846 1.77141 D41 -1.70763 -0.00131 0.00000 -0.02078 -0.02068 -1.72832 D42 0.05753 -0.00010 0.00000 -0.00319 -0.00320 0.05433 D43 -1.73525 -0.00276 0.00000 -0.03129 -0.03096 -1.76621 D44 1.73459 0.00141 0.00000 0.03272 0.03268 1.76727 Item Value Threshold Converged? Maximum Force 0.013492 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.094841 0.001800 NO RMS Displacement 0.028741 0.001200 NO Predicted change in Energy=-8.704302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044608 1.960446 -0.071624 2 1 0 0.083459 2.737767 0.671335 3 6 0 1.227840 1.379852 -0.476274 4 1 0 2.167910 1.797243 -0.166805 5 1 0 1.263748 0.781215 -1.354866 6 6 0 -1.190966 1.437288 -0.405564 7 1 0 -1.312639 0.825328 -1.256099 8 1 0 -2.089145 1.895869 -0.037475 9 6 0 -0.019904 -0.914588 0.259049 10 1 0 -0.029001 -1.693004 -0.483754 11 6 0 -1.224178 -0.333757 0.611169 12 1 0 -1.303733 0.283109 1.463061 13 1 0 -2.148490 -0.749325 0.257024 14 6 0 1.195803 -0.391532 0.645527 15 1 0 1.274008 0.204682 1.523122 16 1 0 2.109727 -0.854665 0.323072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075976 0.000000 3 C 1.378719 2.114366 0.000000 4 H 2.131691 2.435569 1.074113 0.000000 5 H 2.126875 3.053959 1.063758 1.805910 0.000000 6 C 1.382698 2.115447 2.420521 3.386536 2.712421 7 H 2.129224 3.053116 2.714712 3.774308 2.578657 8 H 2.135004 2.435450 3.385441 4.260161 3.770924 9 C 2.894707 3.677004 2.713304 3.510258 2.669875 10 H 3.677358 4.580241 3.319962 4.136266 2.924345 11 C 2.709131 3.338831 3.182983 4.080768 3.361284 12 H 2.643244 2.928562 3.372347 4.123272 3.844578 13 H 3.501506 4.160896 4.058414 5.029508 4.072359 14 C 2.715024 3.321218 2.096966 2.528955 2.319811 15 H 2.671582 2.925657 2.319643 2.488206 2.935186 16 H 3.513595 4.139156 2.531748 2.697403 2.491437 6 7 8 9 10 6 C 0.000000 7 H 1.054851 0.000000 8 H 1.073551 1.798351 0.000000 9 C 2.710059 2.644645 3.502621 0.000000 10 H 3.339911 2.930229 4.162135 1.075997 0.000000 11 C 2.042413 2.199544 2.477930 1.382617 2.115385 12 H 2.199228 2.772709 2.338691 2.128929 3.052876 13 H 2.477327 2.338316 2.662198 2.134993 2.435470 14 C 3.185286 3.374791 4.060737 1.378730 2.114060 15 H 3.363815 3.847079 4.075092 2.127170 3.053947 16 H 4.083936 4.126591 5.032490 2.131436 2.434735 11 12 13 14 15 11 C 0.000000 12 H 1.054786 0.000000 13 H 1.073530 1.798350 0.000000 14 C 2.420915 2.714992 3.385742 0.000000 15 H 2.713394 2.579633 3.771820 1.063842 0.000000 16 H 3.386631 3.774363 4.260032 1.074116 1.805758 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 -1.426934 -0.019174 -0.242701 2 1 0 -1.966440 -0.038657 -1.173442 3 6 0 -0.996836 -1.215198 0.291536 4 1 0 -1.322727 -2.145588 -0.134947 5 1 0 -0.667666 -1.269008 1.301652 6 6 0 -1.002707 1.204785 0.240838 7 1 0 -0.650990 1.308597 1.229892 8 1 0 -1.329335 2.113548 -0.228178 9 6 0 1.426717 0.003822 0.242551 10 1 0 1.966954 -0.006459 1.173040 11 6 0 0.981988 1.220375 -0.241023 12 1 0 0.628397 1.317847 -1.229986 13 1 0 1.293468 2.134600 0.227634 14 6 0 1.017493 -1.199761 -0.291134 15 1 0 0.688979 -1.260092 -1.301183 16 1 0 1.361035 -2.123890 0.135116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178199 3.9571426 2.4202908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5447713050 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000065 0.004284 -0.000644 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724521. 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(RHF) = -231.607551044 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0010 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 0.000562468 0.011217529 -0.007823370 2 1 0.000165687 -0.002474970 0.002508921 3 6 -0.000707063 -0.007810864 0.002676015 4 1 0.000004239 0.000880585 -0.000721198 5 1 0.000758106 0.004650818 -0.009975875 6 6 0.000699250 -0.009431129 0.003431832 7 1 -0.001198806 0.007624261 -0.021168011 8 1 -0.000153565 0.001838574 -0.001370020 9 6 0.000130157 -0.011394300 0.007821228 10 1 0.000220275 0.002466848 -0.002514433 11 6 0.000999654 0.009405687 -0.003440173 12 1 -0.001268116 -0.007548473 0.021236073 13 1 -0.000219102 -0.001871633 0.001393361 14 6 -0.000617730 0.007893825 -0.002549398 15 1 0.000626548 -0.004704510 0.009918787 16 1 -0.000002002 -0.000742247 0.000576262 ------------------------------------------------------------------- Cartesian Forces: Max 0.021236073 RMS 0.006481458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011441331 RMS 0.002146589 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05034 0.00711 0.01015 0.01029 0.01134 Eigenvalues --- 0.01429 0.01502 0.01777 0.02190 0.02455 Eigenvalues --- 0.02533 0.02576 0.02743 0.02953 0.03240 Eigenvalues --- 0.03478 0.04392 0.04534 0.06053 0.06540 Eigenvalues --- 0.07160 0.07395 0.07867 0.08841 0.13996 Eigenvalues --- 0.14540 0.14747 0.16423 0.22083 0.26138 Eigenvalues --- 0.28218 0.34130 0.36932 0.38658 0.39045 Eigenvalues --- 0.39953 0.40326 0.40391 0.40405 0.44848 Eigenvalues --- 0.46340 0.54596 Eigenvectors required to have negative eigenvalues: A16 A25 R7 R6 R10 1 -0.22190 -0.22098 0.19723 0.19444 -0.19144 R11 D22 D40 A27 A32 1 -0.18932 0.18650 0.17628 -0.17427 0.17352 RFO step: Lambda0=1.531404923D-04 Lambda=-1.48947430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.02659161 RMS(Int)= 0.00078998 Iteration 2 RMS(Cart)= 0.00065900 RMS(Int)= 0.00038506 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00038506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 -0.00005 0.00000 -0.00044 -0.00044 2.03287 R2 2.60540 0.00081 0.00000 0.01466 0.01461 2.62001 R3 2.61292 0.00180 0.00000 -0.00415 -0.00410 2.60882 R4 2.02978 0.00014 0.00000 0.00074 0.00074 2.03052 R5 2.01021 0.00170 0.00000 0.00950 0.00942 2.01963 R6 4.38349 0.00490 0.00000 0.04705 0.04713 4.43062 R7 4.38381 0.00492 0.00000 0.04577 0.04585 4.42966 R8 1.99338 0.00147 0.00000 0.00431 0.00449 1.99787 R9 2.02872 0.00044 0.00000 0.00166 0.00166 2.03038 R10 4.15594 0.00532 0.00000 0.10597 0.10605 4.26199 R11 4.15654 0.00530 0.00000 0.10465 0.10473 4.26127 R12 5.23966 0.01144 0.00000 0.18850 0.18818 5.42784 R13 2.03334 -0.00005 0.00000 -0.00054 -0.00054 2.03280 R14 2.61277 0.00180 0.00000 -0.00435 -0.00430 2.60846 R15 2.60542 0.00088 0.00000 0.01442 0.01436 2.61979 R16 1.99326 0.00149 0.00000 0.00454 0.00471 1.99797 R17 2.02868 0.00045 0.00000 0.00173 0.00173 2.03041 R18 2.01037 0.00168 0.00000 0.00952 0.00944 2.01981 R19 2.02979 0.00015 0.00000 0.00078 0.00078 2.03056 A1 2.06678 0.00014 0.00000 -0.00262 -0.00284 2.06394 A2 2.06277 0.00042 0.00000 0.00714 0.00692 2.06969 A3 2.13729 -0.00090 0.00000 -0.01259 -0.01321 2.12409 A4 2.09776 -0.00049 0.00000 -0.00534 -0.00562 2.09213 A5 2.10408 -0.00011 0.00000 -0.00831 -0.00933 2.09475 A6 1.54824 -0.00043 0.00000 0.00121 0.00113 1.54937 A7 2.01208 -0.00031 0.00000 -0.00729 -0.00761 2.00448 A8 1.50185 -0.00040 0.00000 -0.01375 -0.01372 1.48813 A9 2.01101 0.00301 0.00000 0.06442 0.06449 2.07550 A10 1.12774 -0.00300 0.00000 -0.06431 -0.06443 1.06331 A11 2.11450 -0.00032 0.00000 -0.01607 -0.01722 2.09727 A12 2.09809 -0.00064 0.00000 -0.00586 -0.00667 2.09142 A13 1.60999 -0.00031 0.00000 -0.00886 -0.00876 1.60122 A14 2.01282 -0.00025 0.00000 -0.00534 -0.00671 2.00611 A15 1.46053 -0.00018 0.00000 0.02699 0.02690 1.48742 A16 1.17729 -0.00372 0.00000 -0.05704 -0.05740 1.11989 A17 2.06276 0.00044 0.00000 0.00840 0.00815 2.07092 A18 2.06624 0.00020 0.00000 -0.00127 -0.00151 2.06472 A19 2.13798 -0.00099 0.00000 -0.01546 -0.01611 2.12187 A20 1.61101 -0.00038 0.00000 -0.00748 -0.00738 1.60363 A21 1.45988 -0.00012 0.00000 0.02324 0.02316 1.48304 A22 2.11421 -0.00030 0.00000 -0.01686 -0.01806 2.09615 A23 2.09822 -0.00065 0.00000 -0.00522 -0.00599 2.09222 A24 2.01294 -0.00026 0.00000 -0.00460 -0.00584 2.00711 A25 1.17756 -0.00373 0.00000 -0.05764 -0.05799 1.11957 A26 1.54669 -0.00029 0.00000 0.00301 0.00292 1.54961 A27 2.01072 0.00300 0.00000 0.06523 0.06535 2.07607 A28 1.50493 -0.00055 0.00000 -0.01827 -0.01825 1.48668 A29 2.10444 -0.00014 0.00000 -0.00956 -0.01064 2.09380 A30 2.09731 -0.00048 0.00000 -0.00463 -0.00490 2.09242 A31 2.01169 -0.00028 0.00000 -0.00604 -0.00622 2.00547 A32 1.12788 -0.00299 0.00000 -0.06487 -0.06499 1.06289 D1 -0.15892 -0.00166 0.00000 -0.03692 -0.03685 -0.19577 D2 -2.89096 0.00095 0.00000 0.02382 0.02367 -2.86728 D3 1.31889 -0.00234 0.00000 -0.05173 -0.05163 1.26727 D4 -3.10361 0.00033 0.00000 0.01036 0.01030 -3.09331 D5 0.44754 0.00294 0.00000 0.07110 0.07082 0.51836 D6 -1.62580 -0.00035 0.00000 -0.00446 -0.00448 -1.63028 D7 2.91887 -0.00159 0.00000 -0.02323 -0.02302 2.89584 D8 0.15261 0.00227 0.00000 0.06306 0.06291 0.21552 D9 -1.31339 0.00264 0.00000 0.03685 0.03678 -1.27661 D10 -0.41919 -0.00360 0.00000 -0.07144 -0.07138 -0.49057 D11 3.09773 0.00025 0.00000 0.01485 0.01456 3.11229 D12 1.63174 0.00062 0.00000 -0.01137 -0.01157 1.62016 D13 -1.76822 -0.00158 0.00000 -0.04485 -0.04471 -1.81294 D14 1.76386 0.00095 0.00000 0.01260 0.01245 1.77631 D15 0.05434 -0.00003 0.00000 -0.00148 -0.00128 0.05307 D16 2.03619 0.00052 0.00000 0.01203 0.01222 2.04840 D17 -2.14590 0.00010 0.00000 0.00747 0.00740 -2.13850 D18 -0.11871 0.00002 0.00000 0.00253 0.00210 -0.11661 D19 2.03569 0.00054 0.00000 0.01162 0.01191 2.04759 D20 -0.11870 0.00002 0.00000 0.00248 0.00205 -0.11665 D21 -2.14691 0.00013 0.00000 0.00791 0.00797 -2.13894 D22 1.77046 0.00220 0.00000 0.03335 0.03284 1.80330 D23 -1.72921 -0.00156 0.00000 -0.04894 -0.04896 -1.77817 D24 -1.97613 -0.00057 0.00000 -0.01358 -0.01399 -1.99012 D25 2.20999 0.00005 0.00000 -0.00810 -0.00767 2.20232 D26 -1.97627 -0.00056 0.00000 -0.01362 -0.01411 -1.99037 D27 2.20981 0.00006 0.00000 -0.00873 -0.00842 2.20139 D28 -1.31344 0.00260 0.00000 0.03938 0.03930 -1.27414 D29 2.91859 -0.00159 0.00000 -0.02225 -0.02205 2.89654 D30 0.15240 0.00226 0.00000 0.06205 0.06190 0.21429 D31 1.63244 0.00057 0.00000 -0.01041 -0.01064 1.62180 D32 -0.41871 -0.00362 0.00000 -0.07205 -0.07199 -0.49071 D33 3.09827 0.00023 0.00000 0.01225 0.01196 3.11023 D34 1.32049 -0.00242 0.00000 -0.05453 -0.05442 1.26607 D35 -2.89062 0.00094 0.00000 0.02282 0.02265 -2.86797 D36 -0.16002 -0.00165 0.00000 -0.03547 -0.03539 -0.19542 D37 -1.62502 -0.00041 0.00000 -0.00567 -0.00570 -1.63072 D38 0.44705 0.00295 0.00000 0.07168 0.07138 0.51843 D39 -3.10553 0.00036 0.00000 0.01340 0.01333 -3.09220 D40 1.77141 0.00212 0.00000 0.03520 0.03467 1.80607 D41 -1.72832 -0.00163 0.00000 -0.04519 -0.04526 -1.77358 D42 0.05433 -0.00003 0.00000 -0.00144 -0.00124 0.05309 D43 -1.76621 -0.00173 0.00000 -0.04695 -0.04676 -1.81297 D44 1.76727 0.00078 0.00000 0.00825 0.00817 1.77544 Item Value Threshold Converged? Maximum Force 0.011441 0.000450 NO RMS Force 0.002147 0.000300 NO Maximum Displacement 0.084740 0.001800 NO RMS Displacement 0.026814 0.001200 NO Predicted change in Energy=-6.650332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040260 1.951203 -0.079321 2 1 0 0.085655 2.705698 0.686124 3 6 0 1.223770 1.349753 -0.479079 4 1 0 2.165570 1.759738 -0.163666 5 1 0 1.259161 0.792518 -1.390366 6 6 0 -1.190782 1.424493 -0.415422 7 1 0 -1.301850 0.856049 -1.299879 8 1 0 -2.088853 1.900257 -0.066830 9 6 0 -0.023830 -0.906977 0.266316 10 1 0 -0.025662 -1.661873 -0.500028 11 6 0 -1.222302 -0.321487 0.621567 12 1 0 -1.290681 0.250849 1.507904 13 1 0 -2.148130 -0.751232 0.286012 14 6 0 1.191997 -0.361633 0.648779 15 1 0 1.265559 0.192687 1.559677 16 1 0 2.109161 -0.814112 0.319111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075746 0.000000 3 C 1.386451 2.119337 0.000000 4 H 2.135583 2.437833 1.074504 0.000000 5 H 2.132395 3.057644 1.068741 1.806069 0.000000 6 C 1.380526 2.117589 2.416548 3.382436 2.711481 7 H 2.119052 3.048045 2.701150 3.759073 2.563396 8 H 2.129759 2.438065 3.383264 4.257844 3.766700 9 C 2.879716 3.638632 2.684204 3.477028 2.697952 10 H 3.638084 4.527143 3.260585 4.077016 2.909898 11 C 2.692661 3.298297 3.160338 4.052871 3.383273 12 H 2.679905 2.931878 3.387943 4.125114 3.898085 13 H 3.496523 4.135245 4.045888 5.011505 4.099150 14 C 2.684369 3.260966 2.049857 2.471462 2.344075 15 H 2.698157 2.910410 2.344584 2.497114 3.010414 16 H 3.476502 4.076559 2.470493 2.619343 2.495210 6 7 8 9 10 6 C 0.000000 7 H 1.057227 0.000000 8 H 1.074429 1.797263 0.000000 9 C 2.694865 2.682268 3.500838 0.000000 10 H 3.300049 2.933999 4.139225 1.075711 0.000000 11 C 2.030957 2.254967 2.482125 1.380339 2.118150 12 H 2.255350 2.872288 2.416073 2.118258 3.048044 13 H 2.478367 2.411347 2.675520 2.130092 2.439671 14 C 3.162342 3.391060 4.048730 1.386332 2.119688 15 H 3.384077 3.899833 4.100414 2.131799 3.057618 16 H 4.054691 4.128628 5.013988 2.135665 2.438680 11 12 13 14 15 11 C 0.000000 12 H 1.057278 0.000000 13 H 1.074447 1.797889 0.000000 14 C 2.414786 2.697577 3.382283 0.000000 15 H 2.708113 2.557426 3.763838 1.068839 0.000000 16 H 3.381243 3.755836 4.257884 1.074527 1.806741 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 -1.416886 -0.017588 -0.253356 2 1 0 -1.914438 -0.043929 -1.206760 3 6 0 -0.972338 -1.213944 0.288267 4 1 0 -1.282484 -2.146265 -0.146643 5 1 0 -0.707018 -1.266923 1.322194 6 6 0 -0.997951 1.201978 0.239598 7 1 0 -0.712404 1.295539 1.253224 8 1 0 -1.340545 2.110545 -0.220329 9 6 0 1.417651 0.007425 0.254129 10 1 0 1.914832 -0.009806 1.207894 11 6 0 0.975488 1.218048 -0.240059 12 1 0 0.688791 1.303982 -1.254089 13 1 0 1.298444 2.133900 0.219669 14 6 0 0.994656 -1.196179 -0.288392 15 1 0 0.730783 -1.252181 -1.322632 16 1 0 1.320319 -2.123297 0.146353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6143604 4.0162585 2.4527374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0386123553 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000075 0.004191 -0.000379 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724581. 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(RHF) = -231.613810027 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0012 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 0.003080661 0.008845272 -0.005881879 2 1 -0.000176299 -0.001978514 0.001974221 3 6 -0.001477194 -0.008144252 0.004218642 4 1 -0.000016443 0.001886820 -0.001444127 5 1 0.000459945 0.003994816 -0.005633271 6 6 -0.000004490 -0.003193607 0.001163431 7 1 -0.001477814 0.003786280 -0.016359032 8 1 -0.000222084 0.000198136 -0.000104442 9 6 0.002726286 -0.008769825 0.005689824 10 1 -0.000136597 0.002002733 -0.001971764 11 6 -0.000448761 0.003207408 -0.001222477 12 1 -0.001540384 -0.003759911 0.016326785 13 1 -0.000201891 -0.000358881 0.000352156 14 6 -0.000967730 0.008222921 -0.004214270 15 1 0.000478704 -0.004052430 0.005543183 16 1 -0.000075908 -0.001886966 0.001563017 ------------------------------------------------------------------- Cartesian Forces: Max 0.016359032 RMS 0.004842309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008706993 RMS 0.001584885 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04994 0.00756 0.01006 0.01119 0.01193 Eigenvalues --- 0.01361 0.01500 0.01790 0.02174 0.02417 Eigenvalues --- 0.02522 0.02632 0.02735 0.02911 0.03375 Eigenvalues --- 0.03471 0.04267 0.04619 0.05877 0.06440 Eigenvalues --- 0.07027 0.07193 0.07610 0.08610 0.13845 Eigenvalues --- 0.14375 0.14572 0.16214 0.21283 0.25403 Eigenvalues --- 0.28218 0.34004 0.36888 0.38649 0.39042 Eigenvalues --- 0.39951 0.40324 0.40389 0.40403 0.44805 Eigenvalues --- 0.46306 0.54622 Eigenvectors required to have negative eigenvalues: A16 A25 R7 R6 D22 1 -0.22836 -0.22754 0.20008 0.19728 0.19098 R10 R11 D40 A27 A32 1 -0.18444 -0.18261 0.18131 -0.16994 0.16927 RFO step: Lambda0=1.004120280D-04 Lambda=-9.03069941D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.02502000 RMS(Int)= 0.00101044 Iteration 2 RMS(Cart)= 0.00076997 RMS(Int)= 0.00056589 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00056589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00001 0.00000 -0.00030 -0.00030 2.03257 R2 2.62001 -0.00009 0.00000 0.00604 0.00582 2.62584 R3 2.60882 0.00273 0.00000 0.00437 0.00453 2.61335 R4 2.03052 0.00028 0.00000 0.00083 0.00083 2.03135 R5 2.01963 0.00071 0.00000 0.00500 0.00484 2.02447 R6 4.43062 0.00261 0.00000 0.03143 0.03131 4.46194 R7 4.42966 0.00262 0.00000 0.03150 0.03147 4.46113 R8 1.99787 0.00291 0.00000 0.01544 0.01569 2.01356 R9 2.03038 0.00024 0.00000 0.00227 0.00227 2.03264 R10 4.26199 0.00416 0.00000 0.11819 0.11839 4.38038 R11 4.26127 0.00412 0.00000 0.11706 0.11724 4.37851 R12 5.42784 0.00871 0.00000 0.18696 0.18670 5.61454 R13 2.03280 0.00000 0.00000 -0.00030 -0.00030 2.03250 R14 2.60846 0.00282 0.00000 0.00598 0.00619 2.61465 R15 2.61979 0.00009 0.00000 0.00761 0.00744 2.62723 R16 1.99797 0.00280 0.00000 0.01506 0.01533 2.01329 R17 2.03041 0.00021 0.00000 0.00223 0.00223 2.03264 R18 2.01981 0.00065 0.00000 0.00425 0.00414 2.02395 R19 2.03056 0.00025 0.00000 0.00079 0.00079 2.03135 A1 2.06394 0.00045 0.00000 0.00100 0.00065 2.06459 A2 2.06969 0.00003 0.00000 0.00160 0.00131 2.07100 A3 2.12409 -0.00083 0.00000 -0.01451 -0.01535 2.10874 A4 2.09213 -0.00070 0.00000 -0.00264 -0.00389 2.08825 A5 2.09475 -0.00029 0.00000 -0.02959 -0.03177 2.06298 A6 1.54937 0.00041 0.00000 0.02349 0.02373 1.57311 A7 2.00448 -0.00023 0.00000 -0.01048 -0.01218 1.99230 A8 1.48813 0.00041 0.00000 0.01006 0.00997 1.49810 A9 2.07550 0.00170 0.00000 0.06173 0.06239 2.13789 A10 1.06331 -0.00171 0.00000 -0.06173 -0.06238 1.00093 A11 2.09727 0.00013 0.00000 0.00587 0.00556 2.10284 A12 2.09142 -0.00015 0.00000 -0.00979 -0.01003 2.08139 A13 1.60122 -0.00012 0.00000 -0.01205 -0.01208 1.58914 A14 2.00611 -0.00049 0.00000 -0.01111 -0.01124 1.99488 A15 1.48742 -0.00074 0.00000 -0.00246 -0.00230 1.48512 A16 1.11989 -0.00202 0.00000 -0.04620 -0.04588 1.07401 A17 2.07092 -0.00010 0.00000 -0.00062 -0.00097 2.06995 A18 2.06472 0.00035 0.00000 -0.00122 -0.00159 2.06313 A19 2.12187 -0.00060 0.00000 -0.01017 -0.01092 2.11095 A20 1.60363 -0.00042 0.00000 -0.01626 -0.01637 1.58725 A21 1.48304 -0.00050 0.00000 0.00267 0.00283 1.48586 A22 2.09615 0.00023 0.00000 0.00934 0.00911 2.10527 A23 2.09222 -0.00015 0.00000 -0.01089 -0.01115 2.08108 A24 2.00711 -0.00060 0.00000 -0.01435 -0.01458 1.99253 A25 1.11957 -0.00203 0.00000 -0.04668 -0.04639 1.07318 A26 1.54961 0.00030 0.00000 0.01994 0.02014 1.56975 A27 2.07607 0.00173 0.00000 0.06211 0.06271 2.13878 A28 1.48668 0.00048 0.00000 0.01389 0.01385 1.50053 A29 2.09380 -0.00021 0.00000 -0.02589 -0.02804 2.06576 A30 2.09242 -0.00068 0.00000 -0.00353 -0.00479 2.08762 A31 2.00547 -0.00032 0.00000 -0.01362 -0.01540 1.99007 A32 1.06289 -0.00171 0.00000 -0.06171 -0.06234 1.00055 D1 -0.19577 -0.00202 0.00000 -0.07263 -0.07235 -0.26811 D2 -2.86728 0.00097 0.00000 0.03286 0.03226 -2.83502 D3 1.26727 -0.00125 0.00000 -0.04715 -0.04694 1.22033 D4 -3.09331 -0.00041 0.00000 -0.01683 -0.01661 -3.10992 D5 0.51836 0.00259 0.00000 0.08865 0.08800 0.60636 D6 -1.63028 0.00037 0.00000 0.00865 0.00880 -1.62148 D7 2.89584 -0.00031 0.00000 0.00131 0.00131 2.89715 D8 0.21552 0.00109 0.00000 0.04115 0.04122 0.25674 D9 -1.27661 0.00201 0.00000 0.05075 0.05048 -1.22613 D10 -0.49057 -0.00188 0.00000 -0.05475 -0.05473 -0.54530 D11 3.11229 -0.00048 0.00000 -0.01492 -0.01482 3.09747 D12 1.62016 0.00044 0.00000 -0.00532 -0.00556 1.61460 D13 -1.81294 -0.00168 0.00000 -0.05902 -0.05770 -1.87064 D14 1.77631 0.00129 0.00000 0.03907 0.03883 1.81514 D15 0.05307 -0.00003 0.00000 -0.00126 -0.00110 0.05197 D16 2.04840 0.00054 0.00000 0.00362 0.00408 2.05249 D17 -2.13850 -0.00023 0.00000 -0.00231 -0.00264 -2.14113 D18 -0.11661 0.00003 0.00000 0.00219 0.00184 -0.11478 D19 2.04759 0.00057 0.00000 0.00585 0.00614 2.05373 D20 -0.11665 0.00003 0.00000 0.00216 0.00181 -0.11484 D21 -2.13894 -0.00018 0.00000 -0.00091 -0.00140 -2.14034 D22 1.80330 0.00103 0.00000 0.02074 0.02126 1.82456 D23 -1.77817 -0.00024 0.00000 -0.01719 -0.01677 -1.79494 D24 -1.99012 -0.00002 0.00000 -0.00779 -0.00788 -1.99800 D25 2.20232 0.00011 0.00000 0.00105 0.00113 2.20345 D26 -1.99037 0.00001 0.00000 -0.00971 -0.00971 -2.00009 D27 2.20139 0.00012 0.00000 -0.00008 0.00014 2.20153 D28 -1.27414 0.00193 0.00000 0.04888 0.04866 -1.22548 D29 2.89654 -0.00032 0.00000 -0.00015 -0.00014 2.89640 D30 0.21429 0.00111 0.00000 0.04279 0.04289 0.25718 D31 1.62180 0.00035 0.00000 -0.00776 -0.00794 1.61386 D32 -0.49071 -0.00189 0.00000 -0.05680 -0.05673 -0.54744 D33 3.11023 -0.00047 0.00000 -0.01385 -0.01371 3.09653 D34 1.26607 -0.00126 0.00000 -0.04549 -0.04529 1.22078 D35 -2.86797 0.00095 0.00000 0.03382 0.03334 -2.83463 D36 -0.19542 -0.00205 0.00000 -0.07343 -0.07316 -0.26858 D37 -1.63072 0.00037 0.00000 0.01087 0.01100 -1.61971 D38 0.51843 0.00258 0.00000 0.09018 0.08963 0.60807 D39 -3.09220 -0.00042 0.00000 -0.01706 -0.01687 -3.10907 D40 1.80607 0.00074 0.00000 0.01816 0.01877 1.82485 D41 -1.77358 -0.00052 0.00000 -0.02230 -0.02174 -1.79532 D42 0.05309 -0.00003 0.00000 -0.00122 -0.00106 0.05202 D43 -1.81297 -0.00161 0.00000 -0.05709 -0.05595 -1.86892 D44 1.77544 0.00134 0.00000 0.04225 0.04183 1.81727 Item Value Threshold Converged? Maximum Force 0.008707 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.092013 0.001800 NO RMS Displacement 0.025276 0.001200 NO Predicted change in Energy=-4.456224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039821 1.949098 -0.089740 2 1 0 0.076198 2.678989 0.699452 3 6 0 1.223812 1.327066 -0.466621 4 1 0 2.165252 1.744499 -0.158489 5 1 0 1.254488 0.828925 -1.414568 6 6 0 -1.185433 1.412607 -0.441033 7 1 0 -1.295670 0.865273 -1.348570 8 1 0 -2.086202 1.892381 -0.101314 9 6 0 -0.024264 -0.902670 0.278186 10 1 0 -0.034263 -1.632187 -0.512083 11 6 0 -1.218578 -0.309447 0.647081 12 1 0 -1.293062 0.241021 1.556196 13 1 0 -2.145348 -0.746389 0.319736 14 6 0 1.194873 -0.338550 0.636407 15 1 0 1.267739 0.156394 1.583415 16 1 0 2.109682 -0.801081 0.312843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075588 0.000000 3 C 1.389532 2.122367 0.000000 4 H 2.136362 2.444070 1.074944 0.000000 5 H 2.117870 3.046339 1.071301 1.801527 0.000000 6 C 1.382923 2.120411 2.410899 3.378916 2.691035 7 H 2.131401 3.060390 2.709037 3.763949 2.551271 8 H 2.126811 2.436382 3.377755 4.254409 3.743766 9 C 2.876119 3.607748 2.661608 3.462971 2.738438 10 H 3.606864 4.479538 3.215898 4.045355 2.921033 11 C 2.688401 3.257290 3.143848 4.039547 3.415017 12 H 2.720884 2.924478 3.406749 4.142526 3.957408 13 H 3.494036 4.100326 4.033462 5.001449 4.128960 14 C 2.663601 3.218844 1.997945 2.431581 2.360731 15 H 2.742447 2.926541 2.361155 2.522268 3.072519 16 H 3.465528 4.049125 2.433380 2.589444 2.524327 6 7 8 9 10 6 C 0.000000 7 H 1.065528 0.000000 8 H 1.075629 1.798761 0.000000 9 C 2.688140 2.718167 3.493983 0.000000 10 H 3.255919 2.920302 4.098995 1.075555 0.000000 11 C 2.037292 2.317009 2.482118 1.383613 2.120355 12 H 2.317999 2.971088 2.470505 2.133351 3.061252 13 H 2.482231 2.470355 2.672805 2.127239 2.435825 14 C 3.145359 3.404722 4.035683 1.390270 2.122098 15 H 3.419724 3.958549 4.135321 2.120027 3.047186 16 H 4.040610 4.139258 5.003170 2.136644 2.442896 11 12 13 14 15 11 C 0.000000 12 H 1.065389 0.000000 13 H 1.075628 1.797277 0.000000 14 C 2.413651 2.715094 3.379895 0.000000 15 H 2.697314 2.562343 3.749808 1.071030 0.000000 16 H 3.380938 3.769691 4.255388 1.074944 1.799995 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 -1.413827 -0.013902 -0.264114 2 1 0 -1.865993 -0.030543 -1.239899 3 6 0 -0.952797 -1.211581 0.268632 4 1 0 -1.267013 -2.142974 -0.166430 5 1 0 -0.770800 -1.259747 1.323262 6 6 0 -0.996044 1.198878 0.252701 7 1 0 -0.753042 1.291191 1.286035 8 1 0 -1.336712 2.110689 -0.205036 9 6 0 1.413430 0.007065 0.263368 10 1 0 1.864577 -0.002673 1.239682 11 6 0 0.977483 1.214513 -0.252774 12 1 0 0.734306 1.306954 -1.285912 13 1 0 1.304168 2.130731 0.206353 14 6 0 0.971567 -1.199080 -0.268443 15 1 0 0.791021 -1.254498 -1.322690 16 1 0 1.300622 -2.124486 0.168419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6087195 4.0500886 2.4721976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2086432290 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000037 0.004495 0.000740 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724581. 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(RHF) = -231.617985828 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0014 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 -0.005837189 0.004969005 -0.002553626 2 1 -0.000767512 -0.001136191 0.001159464 3 6 0.002846372 -0.009973800 0.001905635 4 1 -0.000037184 0.001954637 -0.000828161 5 1 0.001599588 0.000839451 -0.002939859 6 6 0.001942981 0.004820213 -0.000317385 7 1 0.000566836 0.002684824 -0.008058191 8 1 -0.000146175 -0.000528384 0.000143836 9 6 -0.006039641 -0.004342273 0.003216364 10 1 -0.000752768 0.001111998 -0.001147902 11 6 0.002222971 -0.005172986 0.000124967 12 1 0.000876700 -0.002578699 0.008139433 13 1 -0.000069738 0.000442700 -0.000301730 14 6 0.002491915 0.009615346 -0.002248746 15 1 0.001251563 -0.000776955 0.003105937 16 1 -0.000148718 -0.001928885 0.000599964 ------------------------------------------------------------------- Cartesian Forces: Max 0.009973800 RMS 0.003506380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759474 RMS 0.001391714 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05608 0.00768 0.00994 0.01102 0.01273 Eigenvalues --- 0.01364 0.01495 0.01813 0.02170 0.02369 Eigenvalues --- 0.02498 0.02705 0.02826 0.02943 0.03268 Eigenvalues --- 0.03809 0.04154 0.04672 0.05707 0.06329 Eigenvalues --- 0.06898 0.07017 0.07468 0.08387 0.13695 Eigenvalues --- 0.14108 0.14326 0.16003 0.20572 0.24751 Eigenvalues --- 0.28297 0.33949 0.36797 0.38642 0.39039 Eigenvalues --- 0.39950 0.40323 0.40390 0.40402 0.44780 Eigenvalues --- 0.46272 0.54622 Eigenvectors required to have negative eigenvalues: R10 R11 A27 A32 A10 1 0.25295 0.25051 0.19968 -0.19920 -0.19836 A9 D43 A16 A25 D13 1 0.19794 -0.18842 0.18486 0.18379 -0.17911 RFO step: Lambda0=1.260900591D-03 Lambda=-3.39583523D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.04313860 RMS(Int)= 0.00209827 Iteration 2 RMS(Cart)= 0.00185445 RMS(Int)= 0.00069882 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00069879 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03257 0.00005 0.00000 0.00000 0.00000 2.03257 R2 2.62584 0.00576 0.00000 0.00235 0.00259 2.62843 R3 2.61335 -0.00294 0.00000 0.01378 0.01368 2.62702 R4 2.03135 0.00049 0.00000 0.00421 0.00421 2.03556 R5 2.02447 0.00084 0.00000 0.01044 0.01053 2.03499 R6 4.46194 0.00037 0.00000 0.07541 0.07540 4.53733 R7 4.46113 0.00037 0.00000 0.07772 0.07793 4.53907 R8 2.01356 0.00147 0.00000 0.00718 0.00770 2.02126 R9 2.03264 -0.00007 0.00000 -0.00121 -0.00121 2.03143 R10 4.38038 0.00364 0.00000 0.05234 0.05320 4.43359 R11 4.37851 0.00373 0.00000 0.06151 0.06190 4.44042 R12 5.61454 0.00387 0.00000 0.18988 0.18841 5.80295 R13 2.03250 0.00010 0.00000 0.00035 0.00035 2.03285 R14 2.61465 -0.00361 0.00000 0.00970 0.00946 2.62411 R15 2.62723 0.00515 0.00000 -0.00174 -0.00164 2.62559 R16 2.01329 0.00162 0.00000 0.00724 0.00751 2.02080 R17 2.03264 -0.00003 0.00000 -0.00132 -0.00132 2.03132 R18 2.02395 0.00105 0.00000 0.01196 0.01208 2.03604 R19 2.03135 0.00052 0.00000 0.00399 0.00399 2.03534 A1 2.06459 0.00034 0.00000 0.00425 0.00450 2.06909 A2 2.07100 -0.00040 0.00000 -0.01000 -0.00958 2.06142 A3 2.10874 -0.00020 0.00000 -0.00590 -0.00755 2.10118 A4 2.08825 -0.00102 0.00000 -0.02654 -0.02616 2.06209 A5 2.06298 0.00028 0.00000 0.03223 0.03183 2.09481 A6 1.57311 -0.00043 0.00000 -0.02475 -0.02444 1.54867 A7 1.99230 -0.00011 0.00000 -0.01965 -0.01958 1.97272 A8 1.49810 -0.00013 0.00000 0.04947 0.04956 1.54765 A9 2.13789 0.00177 0.00000 -0.00705 -0.00706 2.13083 A10 1.00093 -0.00173 0.00000 0.00665 0.00656 1.00749 A11 2.10284 -0.00059 0.00000 -0.04483 -0.04631 2.05652 A12 2.08139 0.00039 0.00000 0.00615 0.00607 2.08746 A13 1.58914 0.00011 0.00000 0.01054 0.01140 1.60054 A14 1.99488 0.00023 0.00000 0.00591 0.00469 1.99957 A15 1.48512 0.00050 0.00000 -0.03747 -0.03819 1.44693 A16 1.07401 0.00060 0.00000 -0.09278 -0.09465 0.97935 A17 2.06995 -0.00035 0.00000 -0.00733 -0.00686 2.06309 A18 2.06313 0.00041 0.00000 0.00722 0.00772 2.07085 A19 2.11095 -0.00029 0.00000 -0.01048 -0.01231 2.09863 A20 1.58725 0.00045 0.00000 0.01717 0.01817 1.60542 A21 1.48586 0.00040 0.00000 -0.03755 -0.03848 1.44738 A22 2.10527 -0.00079 0.00000 -0.05208 -0.05325 2.05201 A23 2.08108 0.00032 0.00000 0.00722 0.00717 2.08825 A24 1.99253 0.00044 0.00000 0.01221 0.01084 2.00337 A25 1.07318 0.00064 0.00000 -0.08875 -0.09082 0.98236 A26 1.56975 0.00005 0.00000 -0.01444 -0.01403 1.55572 A27 2.13878 0.00165 0.00000 -0.00963 -0.00978 2.12899 A28 1.50053 -0.00038 0.00000 0.04642 0.04670 1.54723 A29 2.06576 0.00001 0.00000 0.02138 0.02078 2.08654 A30 2.08762 -0.00106 0.00000 -0.02501 -0.02472 2.06290 A31 1.99007 0.00013 0.00000 -0.01239 -0.01235 1.97771 A32 1.00055 -0.00172 0.00000 0.00776 0.00776 1.00831 D1 -0.26811 -0.00168 0.00000 -0.08460 -0.08474 -0.35285 D2 -2.83502 -0.00008 0.00000 -0.05247 -0.05290 -2.88792 D3 1.22033 -0.00204 0.00000 -0.04057 -0.04048 1.17984 D4 -3.10992 -0.00068 0.00000 -0.03915 -0.03903 3.13424 D5 0.60636 0.00093 0.00000 -0.00702 -0.00719 0.59917 D6 -1.62148 -0.00103 0.00000 0.00488 0.00523 -1.61625 D7 2.89715 0.00000 0.00000 -0.06366 -0.06356 2.83360 D8 0.25674 -0.00011 0.00000 0.00804 0.00760 0.26434 D9 -1.22613 -0.00074 0.00000 0.04529 0.04525 -1.18088 D10 -0.54530 -0.00089 0.00000 -0.10688 -0.10671 -0.65201 D11 3.09747 -0.00100 0.00000 -0.03518 -0.03555 3.06192 D12 1.61460 -0.00163 0.00000 0.00207 0.00210 1.61670 D13 -1.87064 -0.00082 0.00000 0.02426 0.02445 -1.84619 D14 1.81514 0.00100 0.00000 0.05809 0.05799 1.87313 D15 0.05197 0.00023 0.00000 0.01133 0.01125 0.06322 D16 2.05249 0.00033 0.00000 -0.00781 -0.00807 2.04441 D17 -2.14113 -0.00065 0.00000 -0.03432 -0.03469 -2.17583 D18 -0.11478 -0.00046 0.00000 -0.02636 -0.02647 -0.14124 D19 2.05373 0.00031 0.00000 -0.01451 -0.01499 2.03875 D20 -0.11484 -0.00046 0.00000 -0.02620 -0.02626 -0.14110 D21 -2.14034 -0.00074 0.00000 -0.04035 -0.04058 -2.18092 D22 1.82456 -0.00020 0.00000 0.07715 0.07503 1.89959 D23 -1.79494 -0.00004 0.00000 0.00977 0.00869 -1.78624 D24 -1.99800 -0.00023 0.00000 -0.03028 -0.03013 -2.02813 D25 2.20345 -0.00059 0.00000 -0.03654 -0.03624 2.16721 D26 -2.00009 -0.00018 0.00000 -0.02418 -0.02424 -2.02433 D27 2.20153 -0.00045 0.00000 -0.03100 -0.03068 2.17085 D28 -1.22548 -0.00080 0.00000 0.04088 0.04095 -1.18453 D29 2.89640 -0.00004 0.00000 -0.06238 -0.06187 2.83453 D30 0.25718 -0.00010 0.00000 0.00722 0.00677 0.26395 D31 1.61386 -0.00159 0.00000 0.00233 0.00242 1.61629 D32 -0.54744 -0.00084 0.00000 -0.10093 -0.10040 -0.64784 D33 3.09653 -0.00089 0.00000 -0.03133 -0.03176 3.06476 D34 1.22078 -0.00207 0.00000 -0.03915 -0.03895 1.18183 D35 -2.83463 -0.00004 0.00000 -0.05176 -0.05196 -2.88658 D36 -0.26858 -0.00172 0.00000 -0.08554 -0.08556 -0.35414 D37 -1.61971 -0.00115 0.00000 0.00169 0.00222 -1.61749 D38 0.60807 0.00088 0.00000 -0.01092 -0.01079 0.59728 D39 -3.10907 -0.00080 0.00000 -0.04470 -0.04439 3.12973 D40 1.82485 0.00001 0.00000 0.07652 0.07395 1.89880 D41 -1.79532 0.00006 0.00000 0.01005 0.00874 -1.78658 D42 0.05202 0.00022 0.00000 0.01118 0.01106 0.06308 D43 -1.86892 -0.00120 0.00000 0.02095 0.02110 -1.84781 D44 1.81727 0.00077 0.00000 0.05774 0.05781 1.87508 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.143081 0.001800 NO RMS Displacement 0.043664 0.001200 NO Predicted change in Energy=-1.330635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038214 1.943103 -0.099120 2 1 0 0.068760 2.646966 0.713614 3 6 0 1.224165 1.334625 -0.496469 4 1 0 2.153404 1.807916 -0.226629 5 1 0 1.273965 0.815139 -1.438439 6 6 0 -1.187716 1.377114 -0.429722 7 1 0 -1.281894 0.915535 -1.389998 8 1 0 -2.094054 1.816665 -0.054300 9 6 0 -0.026105 -0.898471 0.285705 10 1 0 -0.041668 -1.606728 -0.523828 11 6 0 -1.216541 -0.274669 0.634984 12 1 0 -1.266637 0.194117 1.594809 13 1 0 -2.149546 -0.671726 0.278170 14 6 0 1.191045 -0.344874 0.663218 15 1 0 1.269958 0.173303 1.604551 16 1 0 2.093695 -0.862085 0.384351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075589 0.000000 3 C 1.390904 2.126382 0.000000 4 H 2.123338 2.435940 1.077174 0.000000 5 H 2.143166 3.072367 1.076872 1.796525 0.000000 6 C 1.390161 2.120961 2.413179 3.374896 2.719044 7 H 2.113043 3.040938 2.693393 3.735110 2.558289 8 H 2.136484 2.440667 3.382078 4.250961 3.776565 9 C 2.868235 3.572426 2.676133 3.512446 2.756684 10 H 3.576040 4.431407 3.202287 4.070192 2.903935 11 C 2.651760 3.192824 3.134814 4.054142 3.418973 12 H 2.762424 2.928525 3.446491 4.197460 4.005112 13 H 3.430156 4.015496 4.000930 4.991876 4.108277 14 C 2.673016 3.195805 2.041246 2.520410 2.401971 15 H 2.748068 2.890615 2.401052 2.608766 3.109944 16 H 3.511100 4.064752 2.521401 2.739666 2.609138 6 7 8 9 10 6 C 0.000000 7 H 1.069605 0.000000 8 H 1.074986 1.804364 0.000000 9 C 2.653198 2.770488 3.429866 0.000000 10 H 3.197748 2.941126 4.019001 1.075739 0.000000 11 C 1.965404 2.349768 2.370405 1.388619 2.120744 12 H 2.346154 3.070791 2.456999 2.108654 3.038456 13 H 2.371491 2.460692 2.511117 2.135526 2.441430 14 C 3.133411 3.452500 3.997369 1.389403 2.126249 15 H 3.409925 4.003771 4.094998 2.137249 3.069018 16 H 4.055168 4.207476 4.990527 2.122406 2.437018 11 12 13 14 15 11 C 0.000000 12 H 1.069362 0.000000 13 H 1.074927 1.806309 0.000000 14 C 2.408775 2.683016 3.378556 0.000000 15 H 2.706181 2.536699 3.763824 1.077424 0.000000 16 H 3.371281 3.724594 4.248835 1.077056 1.799849 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 -1.406916 0.007960 -0.275587 2 1 0 -1.811877 0.003567 -1.272020 3 6 0 -0.991576 -1.198316 0.278491 4 1 0 -1.377851 -2.111059 -0.143402 5 1 0 -0.804924 -1.269279 1.336687 6 6 0 -0.944403 1.214065 0.238165 7 1 0 -0.814515 1.288688 1.297229 8 1 0 -1.214599 2.135551 -0.245005 9 6 0 1.407715 -0.012953 0.275940 10 1 0 1.817457 -0.023653 1.270531 11 6 0 0.962505 1.198010 -0.237498 12 1 0 0.829592 1.267810 -1.296269 13 1 0 1.248718 2.116379 0.242241 14 6 0 0.972286 -1.210403 -0.278096 15 1 0 0.783153 -1.268133 -1.337218 16 1 0 1.347183 -2.130054 0.138730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5997886 4.0750330 2.4892500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3050169465 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000163 0.004887 0.007504 Ang= -1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.618170374 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0016 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 0.007332131 0.000783299 -0.002538402 2 1 0.001341814 -0.000308052 0.000284920 3 6 -0.002919494 0.008369348 -0.002754636 4 1 0.000416135 -0.003395317 0.002834880 5 1 -0.002296541 0.001277973 0.001842701 6 6 -0.001473020 -0.005459667 0.003525394 7 1 -0.002426227 -0.000692283 -0.003656395 8 1 0.000028388 0.003985910 -0.002993938 9 6 0.007381045 -0.002256899 0.000775888 10 1 0.001317658 0.000378650 -0.000307291 11 6 -0.002277109 0.006007782 -0.003286406 12 1 -0.002971456 0.000735753 0.003924812 13 1 -0.000216093 -0.003818234 0.003190572 14 6 -0.002539584 -0.007808650 0.004012489 15 1 -0.001416384 -0.001369067 -0.002231394 16 1 0.000718736 0.003569454 -0.002623194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008369348 RMS 0.003367482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006416764 RMS 0.001721097 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06431 0.00796 0.00981 0.01089 0.01113 Eigenvalues --- 0.01342 0.01492 0.01844 0.02165 0.02379 Eigenvalues --- 0.02427 0.02687 0.02775 0.03194 0.03521 Eigenvalues --- 0.04007 0.04659 0.05053 0.05577 0.06121 Eigenvalues --- 0.06795 0.07002 0.07790 0.08209 0.13581 Eigenvalues --- 0.13877 0.14114 0.15833 0.20203 0.23965 Eigenvalues --- 0.28904 0.33819 0.36745 0.38637 0.39036 Eigenvalues --- 0.39951 0.40324 0.40391 0.40419 0.44761 Eigenvalues --- 0.46243 0.54613 Eigenvectors required to have negative eigenvalues: A16 A25 R10 R11 A27 1 -0.20818 -0.20713 -0.19787 -0.19551 -0.19278 A32 A9 A10 R7 D22 1 0.19211 -0.19057 0.19044 0.18757 0.18387 RFO step: Lambda0=2.713731736D-04 Lambda=-3.03730391D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03523190 RMS(Int)= 0.00078085 Iteration 2 RMS(Cart)= 0.00085104 RMS(Int)= 0.00024191 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00024191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03257 0.00005 0.00000 0.00050 0.00050 2.03307 R2 2.62843 -0.00567 0.00000 -0.00275 -0.00293 2.62550 R3 2.62702 0.00499 0.00000 0.00197 0.00212 2.62915 R4 2.03556 -0.00042 0.00000 -0.00045 -0.00045 2.03511 R5 2.03499 -0.00132 0.00000 -0.00455 -0.00476 2.03024 R6 4.53733 0.00039 0.00000 -0.00950 -0.00957 4.52776 R7 4.53907 0.00036 0.00000 -0.00777 -0.00765 4.53142 R8 2.02126 0.00169 0.00000 0.01220 0.01253 2.03379 R9 2.03143 0.00056 0.00000 0.00239 0.00239 2.03382 R10 4.43359 0.00154 0.00000 0.09295 0.09314 4.52673 R11 4.44042 0.00124 0.00000 0.08970 0.08980 4.53022 R12 5.80295 0.00174 0.00000 0.08953 0.08914 5.89210 R13 2.03285 -0.00004 0.00000 0.00009 0.00009 2.03294 R14 2.62411 0.00642 0.00000 0.00602 0.00621 2.63031 R15 2.62559 -0.00421 0.00000 0.00135 0.00119 2.62679 R16 2.02080 0.00174 0.00000 0.01408 0.01441 2.03521 R17 2.03132 0.00054 0.00000 0.00256 0.00256 2.03387 R18 2.03604 -0.00165 0.00000 -0.00630 -0.00642 2.02962 R19 2.03534 -0.00043 0.00000 -0.00014 -0.00014 2.03521 A1 2.06909 -0.00053 0.00000 -0.00666 -0.00678 2.06231 A2 2.06142 0.00032 0.00000 -0.00497 -0.00494 2.05647 A3 2.10118 0.00011 0.00000 0.00073 0.00020 2.10138 A4 2.06209 0.00091 0.00000 0.00879 0.00922 2.07131 A5 2.09481 -0.00096 0.00000 -0.03575 -0.03606 2.05875 A6 1.54867 0.00183 0.00000 0.03620 0.03618 1.58485 A7 1.97272 0.00067 0.00000 0.02111 0.02120 1.99392 A8 1.54765 -0.00108 0.00000 -0.03622 -0.03634 1.51132 A9 2.13083 -0.00160 0.00000 0.01145 0.01196 2.14279 A10 1.00749 0.00156 0.00000 -0.01137 -0.01184 0.99565 A11 2.05652 0.00152 0.00000 0.03459 0.03449 2.09101 A12 2.08746 -0.00076 0.00000 -0.01941 -0.01982 2.06764 A13 1.60054 0.00035 0.00000 -0.00085 -0.00093 1.59962 A14 1.99957 -0.00139 0.00000 -0.04083 -0.04095 1.95862 A15 1.44693 0.00121 0.00000 0.04574 0.04640 1.49333 A16 0.97935 0.00057 0.00000 0.00321 0.00315 0.98251 A17 2.06309 0.00031 0.00000 -0.00637 -0.00640 2.05669 A18 2.07085 -0.00047 0.00000 -0.00834 -0.00843 2.06243 A19 2.09863 0.00001 0.00000 0.00408 0.00361 2.10224 A20 1.60542 -0.00036 0.00000 -0.00632 -0.00655 1.59888 A21 1.44738 0.00141 0.00000 0.04262 0.04318 1.49056 A22 2.05201 0.00200 0.00000 0.04073 0.04078 2.09279 A23 2.08825 -0.00072 0.00000 -0.01999 -0.02025 2.06800 A24 2.00337 -0.00174 0.00000 -0.04284 -0.04290 1.96047 A25 0.98236 0.00043 0.00000 0.00187 0.00178 0.98414 A26 1.55572 0.00088 0.00000 0.02333 0.02328 1.57901 A27 2.12899 -0.00139 0.00000 0.01118 0.01149 2.14049 A28 1.54723 -0.00079 0.00000 -0.03389 -0.03393 1.51330 A29 2.08654 -0.00023 0.00000 -0.02227 -0.02259 2.06394 A30 2.06290 0.00095 0.00000 0.00773 0.00812 2.07102 A31 1.97771 0.00018 0.00000 0.01468 0.01476 1.99248 A32 1.00831 0.00153 0.00000 -0.01068 -0.01107 0.99724 D1 -0.35285 0.00206 0.00000 0.00431 0.00432 -0.34853 D2 -2.88792 0.00071 0.00000 0.00730 0.00688 -2.88104 D3 1.17984 0.00177 0.00000 -0.01776 -0.01769 1.16216 D4 3.13424 0.00230 0.00000 0.04066 0.04070 -3.10825 D5 0.59917 0.00096 0.00000 0.04364 0.04325 0.64243 D6 -1.61625 0.00202 0.00000 0.01859 0.01869 -1.59756 D7 2.83360 0.00124 0.00000 0.02054 0.02053 2.85413 D8 0.26434 0.00285 0.00000 0.08111 0.08099 0.34533 D9 -1.18088 0.00123 0.00000 0.02814 0.02791 -1.15297 D10 -0.65201 0.00083 0.00000 -0.01598 -0.01609 -0.66809 D11 3.06192 0.00244 0.00000 0.04459 0.04437 3.10629 D12 1.61670 0.00082 0.00000 -0.00838 -0.00871 1.60799 D13 -1.84619 -0.00090 0.00000 -0.03304 -0.03244 -1.87863 D14 1.87313 -0.00229 0.00000 -0.02745 -0.02722 1.84591 D15 0.06322 -0.00042 0.00000 -0.00222 -0.00212 0.06110 D16 2.04441 0.00032 0.00000 -0.00790 -0.00777 2.03664 D17 -2.17583 0.00120 0.00000 0.00088 0.00066 -2.17516 D18 -0.14124 0.00081 0.00000 0.00485 0.00462 -0.13662 D19 2.03875 0.00059 0.00000 -0.00081 -0.00097 2.03778 D20 -0.14110 0.00079 0.00000 0.00487 0.00465 -0.13645 D21 -2.18092 0.00153 0.00000 0.00712 0.00692 -2.17400 D22 1.89959 -0.00027 0.00000 -0.00056 -0.00037 1.89922 D23 -1.78624 -0.00166 0.00000 -0.05283 -0.05245 -1.83870 D24 -2.02813 0.00146 0.00000 0.01947 0.01964 -2.00849 D25 2.16721 0.00232 0.00000 0.04060 0.04053 2.20774 D26 -2.02433 0.00135 0.00000 0.01544 0.01553 -2.00880 D27 2.17085 0.00207 0.00000 0.03612 0.03614 2.20699 D28 -1.18453 0.00132 0.00000 0.03189 0.03173 -1.15279 D29 2.83453 0.00136 0.00000 0.02361 0.02369 2.85822 D30 0.26395 0.00276 0.00000 0.07805 0.07799 0.34194 D31 1.61629 0.00075 0.00000 -0.00438 -0.00461 1.61168 D32 -0.64784 0.00079 0.00000 -0.01265 -0.01265 -0.66049 D33 3.06476 0.00220 0.00000 0.04179 0.04165 3.10641 D34 1.18183 0.00174 0.00000 -0.01755 -0.01753 1.16430 D35 -2.88658 0.00056 0.00000 0.00329 0.00312 -2.88346 D36 -0.35414 0.00220 0.00000 0.00865 0.00868 -0.34546 D37 -1.61749 0.00216 0.00000 0.01848 0.01853 -1.59896 D38 0.59728 0.00098 0.00000 0.03932 0.03918 0.63646 D39 3.12973 0.00262 0.00000 0.04468 0.04474 -3.10872 D40 1.89880 -0.00072 0.00000 -0.00191 -0.00169 1.89711 D41 -1.78658 -0.00180 0.00000 -0.04807 -0.04768 -1.83426 D42 0.06308 -0.00040 0.00000 -0.00220 -0.00212 0.06097 D43 -1.84781 -0.00032 0.00000 -0.02571 -0.02527 -1.87308 D44 1.87508 -0.00215 0.00000 -0.02932 -0.02914 1.84594 Item Value Threshold Converged? Maximum Force 0.006417 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.144147 0.001800 NO RMS Displacement 0.035297 0.001200 NO Predicted change in Energy=-1.505994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039597 1.953809 -0.112886 2 1 0 0.058129 2.645570 0.710875 3 6 0 1.229294 1.335201 -0.476548 4 1 0 2.159423 1.782712 -0.169331 5 1 0 1.270215 0.843808 -1.431062 6 6 0 -1.183041 1.385703 -0.456521 7 1 0 -1.301247 0.909344 -1.414327 8 1 0 -2.085191 1.873766 -0.130580 9 6 0 -0.023585 -0.907924 0.299401 10 1 0 -0.050062 -1.598340 -0.525181 11 6 0 -1.213382 -0.283816 0.663084 12 1 0 -1.294771 0.199949 1.621856 13 1 0 -2.142456 -0.726751 0.348427 14 6 0 1.200362 -0.348831 0.648065 15 1 0 1.282660 0.141373 1.600150 16 1 0 2.103100 -0.839643 0.325475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389353 2.121006 0.000000 4 H 2.127468 2.436129 1.076935 0.000000 5 H 2.117571 3.050147 1.074355 1.806709 0.000000 6 C 1.391285 2.119099 2.412946 3.378189 2.694781 7 H 2.140683 3.062495 2.732110 3.780083 2.572351 8 H 2.126369 2.428487 3.375730 4.245768 3.743102 9 C 2.891970 3.578171 2.683917 3.496392 2.781543 10 H 3.577120 4.421573 3.200747 4.054623 2.920246 11 C 2.679376 3.193796 3.144303 4.042186 3.438784 12 H 2.804620 2.939607 3.473183 4.200589 4.039061 13 H 3.487058 4.043080 4.037441 5.007159 4.156869 14 C 2.688601 3.205477 2.025230 2.476169 2.397924 15 H 2.786507 2.925968 2.395986 2.567833 3.111561 16 H 3.500511 4.059206 2.477242 2.669223 2.571600 6 7 8 9 10 6 C 0.000000 7 H 1.076236 0.000000 8 H 1.076252 1.786809 0.000000 9 C 2.678896 2.805663 3.488968 0.000000 10 H 3.192627 2.940157 4.043882 1.075784 0.000000 11 C 2.010406 2.397288 2.458681 1.391903 2.119731 12 H 2.395444 3.117963 2.549011 2.142938 3.064786 13 H 2.455786 2.547890 2.644885 2.127167 2.429191 14 C 3.147909 3.477717 4.042411 1.390035 2.121636 15 H 3.443535 4.043937 4.164016 2.121143 3.052831 16 H 4.045047 4.204218 5.011223 2.127941 2.436256 11 12 13 14 15 11 C 0.000000 12 H 1.076986 0.000000 13 H 1.076279 1.788565 0.000000 14 C 2.414666 2.734066 3.377430 0.000000 15 H 2.699835 2.578188 3.748582 1.074029 0.000000 16 H 3.379642 3.782444 4.247118 1.076985 1.805633 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 -1.419978 -0.026794 -0.274573 2 1 0 -1.803211 -0.030074 -1.279849 3 6 0 -0.956936 -1.225087 0.254566 4 1 0 -1.280452 -2.148225 -0.195927 5 1 0 -0.805979 -1.281700 1.316755 6 6 0 -0.993997 1.187574 0.254128 7 1 0 -0.858052 1.290124 1.316807 8 1 0 -1.346581 2.097025 -0.200736 9 6 0 1.418718 0.023605 0.275657 10 1 0 1.800425 0.034828 1.281383 11 6 0 0.950488 1.222035 -0.255304 12 1 0 0.808202 1.319119 -1.318426 13 1 0 1.267239 2.144047 0.200700 14 6 0 1.002899 -1.192063 -0.254856 15 1 0 0.852060 -1.258696 -1.316151 16 1 0 1.359179 -2.102075 0.197736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5882690 4.0177668 2.4629874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4936584988 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000277 0.001917 -0.012754 Ang= 1.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.618981744 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 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 0.001607563 -0.003892220 0.002495080 2 1 0.000099048 0.000719700 -0.000455424 3 6 -0.001608419 0.003371796 -0.002792948 4 1 -0.000051493 -0.001835946 0.000188900 5 1 0.001595092 -0.000824795 0.000463598 6 6 -0.004320721 -0.000267685 -0.001420531 7 1 0.003133163 -0.000642700 0.001124754 8 1 -0.000158667 -0.000168651 0.001786002 9 6 0.001660862 0.004053116 -0.001050908 10 1 0.000100906 -0.000713423 0.000473462 11 6 -0.003825952 0.000988138 0.001105257 12 1 0.003211821 -0.000141460 -0.001577199 13 1 -0.000102050 0.000045756 -0.001525824 14 6 -0.002417646 -0.003101854 0.001666166 15 1 0.001112941 0.000558883 -0.000167130 16 1 -0.000036449 0.001851345 -0.000313255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320721 RMS 0.001855050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002800307 RMS 0.000856635 Search for a saddle point. Step number 18 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06404 0.00435 0.00978 0.01085 0.01096 Eigenvalues --- 0.01330 0.01492 0.01836 0.02173 0.02362 Eigenvalues --- 0.02441 0.02682 0.02832 0.03184 0.03624 Eigenvalues --- 0.03974 0.04668 0.05530 0.05824 0.06055 Eigenvalues --- 0.06787 0.07654 0.08138 0.08293 0.13553 Eigenvalues --- 0.13688 0.13936 0.15966 0.20183 0.23921 Eigenvalues --- 0.28834 0.33863 0.36792 0.38639 0.39036 Eigenvalues --- 0.39958 0.40326 0.40391 0.40449 0.44801 Eigenvalues --- 0.46231 0.54634 Eigenvectors required to have negative eigenvalues: A16 A25 A27 A32 D22 1 -0.20834 -0.20658 -0.19196 0.19141 0.19131 A9 A10 R7 R10 R6 1 -0.18990 0.18989 0.18856 -0.18609 0.18527 RFO step: Lambda0=1.094524189D-05 Lambda=-9.91875476D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02132285 RMS(Int)= 0.00059759 Iteration 2 RMS(Cart)= 0.00049469 RMS(Int)= 0.00040638 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00040638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00012 0.00000 0.00058 0.00058 2.03364 R2 2.62550 -0.00091 0.00000 0.00300 0.00301 2.62851 R3 2.62915 0.00091 0.00000 0.00194 0.00200 2.63115 R4 2.03511 -0.00075 0.00000 -0.00046 -0.00046 2.03465 R5 2.03024 -0.00067 0.00000 0.00396 0.00382 2.03406 R6 4.52776 0.00010 0.00000 0.01642 0.01655 4.54430 R7 4.53142 0.00002 0.00000 0.00440 0.00466 4.53608 R8 2.03379 -0.00055 0.00000 -0.00077 0.00001 2.03380 R9 2.03382 0.00060 0.00000 0.00023 0.00023 2.03405 R10 4.52673 -0.00154 0.00000 0.02548 0.02618 4.55292 R11 4.53022 -0.00143 0.00000 0.01467 0.01542 4.54563 R12 5.89210 -0.00007 0.00000 0.06200 0.06012 5.95221 R13 2.03294 0.00009 0.00000 0.00057 0.00057 2.03351 R14 2.63031 0.00012 0.00000 -0.00040 -0.00042 2.62990 R15 2.62679 -0.00166 0.00000 0.00032 0.00026 2.62705 R16 2.03521 -0.00116 0.00000 -0.00532 -0.00445 2.03076 R17 2.03387 0.00052 0.00000 -0.00009 -0.00009 2.03378 R18 2.02962 -0.00055 0.00000 0.00600 0.00592 2.03554 R19 2.03521 -0.00078 0.00000 -0.00085 -0.00085 2.03435 A1 2.06231 -0.00044 0.00000 -0.00451 -0.00464 2.05766 A2 2.05647 -0.00002 0.00000 0.00399 0.00405 2.06052 A3 2.10138 0.00070 0.00000 -0.00026 -0.00022 2.10116 A4 2.07131 0.00067 0.00000 0.00096 0.00054 2.07185 A5 2.05875 0.00109 0.00000 0.02647 0.02619 2.08494 A6 1.58485 -0.00142 0.00000 -0.00951 -0.00955 1.57530 A7 1.99392 -0.00086 0.00000 -0.00576 -0.00592 1.98801 A8 1.51132 -0.00058 0.00000 -0.03971 -0.03970 1.47162 A9 2.14279 0.00057 0.00000 0.00840 0.00819 2.15099 A10 0.99565 -0.00058 0.00000 -0.01188 -0.01204 0.98361 A11 2.09101 -0.00256 0.00000 -0.04673 -0.04649 2.04452 A12 2.06764 0.00015 0.00000 -0.00010 0.00006 2.06770 A13 1.59962 -0.00059 0.00000 -0.02877 -0.02872 1.57090 A14 1.95862 0.00242 0.00000 0.04407 0.04380 2.00243 A15 1.49333 -0.00046 0.00000 0.01279 0.01237 1.50571 A16 0.98251 -0.00122 0.00000 -0.02198 -0.02259 0.95991 A17 2.05669 -0.00004 0.00000 0.00484 0.00490 2.06159 A18 2.06243 -0.00059 0.00000 -0.00329 -0.00333 2.05909 A19 2.10224 0.00086 0.00000 -0.00418 -0.00427 2.09797 A20 1.59888 -0.00046 0.00000 -0.02832 -0.02828 1.57060 A21 1.49056 -0.00039 0.00000 0.02183 0.02120 1.51176 A22 2.09279 -0.00280 0.00000 -0.05115 -0.05089 2.04190 A23 2.06800 0.00021 0.00000 -0.00067 -0.00055 2.06745 A24 1.96047 0.00234 0.00000 0.03777 0.03709 1.99756 A25 0.98414 -0.00121 0.00000 -0.02703 -0.02772 0.95642 A26 1.57901 -0.00075 0.00000 0.00467 0.00457 1.58358 A27 2.14049 0.00055 0.00000 0.01594 0.01567 2.15615 A28 1.51330 -0.00085 0.00000 -0.04474 -0.04466 1.46864 A29 2.06394 0.00059 0.00000 0.01224 0.01195 2.07590 A30 2.07102 0.00071 0.00000 0.00263 0.00252 2.07354 A31 1.99248 -0.00061 0.00000 -0.00254 -0.00246 1.99002 A32 0.99724 -0.00060 0.00000 -0.01710 -0.01719 0.98005 D1 -0.34853 0.00099 0.00000 0.02975 0.02969 -0.31884 D2 -2.88104 -0.00028 0.00000 -0.00549 -0.00575 -2.88679 D3 1.16216 -0.00047 0.00000 -0.02073 -0.02085 1.14131 D4 -3.10825 0.00030 0.00000 0.03120 0.03118 -3.07707 D5 0.64243 -0.00096 0.00000 -0.00404 -0.00426 0.63816 D6 -1.59756 -0.00115 0.00000 -0.01928 -0.01936 -1.61693 D7 2.85413 -0.00016 0.00000 0.02085 0.02056 2.87469 D8 0.34533 -0.00103 0.00000 0.00993 0.00961 0.35494 D9 -1.15297 -0.00019 0.00000 0.01096 0.01112 -1.14185 D10 -0.66809 0.00043 0.00000 0.01760 0.01722 -0.65088 D11 3.10629 -0.00043 0.00000 0.00667 0.00627 3.11256 D12 1.60799 0.00040 0.00000 0.00771 0.00778 1.61577 D13 -1.87863 0.00088 0.00000 0.00329 0.00307 -1.87555 D14 1.84591 -0.00081 0.00000 -0.03209 -0.03227 1.81364 D15 0.06110 0.00027 0.00000 0.02013 0.02003 0.08113 D16 2.03664 -0.00012 0.00000 -0.01534 -0.01562 2.02102 D17 -2.17516 0.00065 0.00000 -0.01314 -0.01295 -2.18811 D18 -0.13662 -0.00065 0.00000 -0.04543 -0.04542 -0.18204 D19 2.03778 -0.00024 0.00000 -0.01952 -0.01963 2.01814 D20 -0.13645 -0.00065 0.00000 -0.04593 -0.04611 -0.18256 D21 -2.17400 0.00054 0.00000 -0.01618 -0.01606 -2.19007 D22 1.89922 -0.00044 0.00000 -0.00954 -0.01024 1.88897 D23 -1.83870 -0.00025 0.00000 -0.01169 -0.01289 -1.85159 D24 -2.00849 -0.00062 0.00000 -0.04756 -0.04795 -2.05645 D25 2.20774 -0.00082 0.00000 -0.04944 -0.04984 2.15790 D26 -2.00880 -0.00052 0.00000 -0.04652 -0.04697 -2.05577 D27 2.20699 -0.00078 0.00000 -0.04775 -0.04798 2.15901 D28 -1.15279 -0.00019 0.00000 0.01085 0.01117 -1.14163 D29 2.85822 -0.00048 0.00000 0.00935 0.00917 2.86739 D30 0.34194 -0.00088 0.00000 0.02034 0.01996 0.36190 D31 1.61168 0.00036 0.00000 0.00247 0.00266 1.61434 D32 -0.66049 0.00007 0.00000 0.00097 0.00066 -0.65983 D33 3.10641 -0.00034 0.00000 0.01196 0.01146 3.11787 D34 1.16430 -0.00057 0.00000 -0.02669 -0.02678 1.13752 D35 -2.88346 -0.00016 0.00000 0.00118 0.00108 -2.88238 D36 -0.34546 0.00083 0.00000 0.02182 0.02177 -0.32369 D37 -1.59896 -0.00124 0.00000 -0.01999 -0.02002 -1.61898 D38 0.63646 -0.00082 0.00000 0.00788 0.00784 0.64430 D39 -3.10872 0.00016 0.00000 0.02852 0.02852 -3.08020 D40 1.89711 -0.00027 0.00000 -0.00458 -0.00547 1.89164 D41 -1.83426 -0.00046 0.00000 -0.02540 -0.02678 -1.86103 D42 0.06097 0.00027 0.00000 0.02052 0.02058 0.08155 D43 -1.87308 0.00037 0.00000 -0.01016 -0.01034 -1.88342 D44 1.84594 -0.00100 0.00000 -0.03134 -0.03145 1.81449 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.087369 0.001800 NO RMS Displacement 0.021578 0.001200 NO Predicted change in Energy=-5.223379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030526 1.939578 -0.112426 2 1 0 0.052727 2.618813 0.721997 3 6 0 1.222689 1.327698 -0.485362 4 1 0 2.151330 1.756207 -0.148805 5 1 0 1.289652 0.837449 -1.441268 6 6 0 -1.191884 1.372707 -0.463127 7 1 0 -1.257074 0.905919 -1.430678 8 1 0 -2.095222 1.857563 -0.135291 9 6 0 -0.035376 -0.893681 0.298635 10 1 0 -0.058705 -1.574335 -0.534507 11 6 0 -1.222492 -0.268482 0.668312 12 1 0 -1.248537 0.194573 1.637710 13 1 0 -2.153360 -0.713356 0.361966 14 6 0 1.188155 -0.335409 0.650613 15 1 0 1.284533 0.147205 1.608772 16 1 0 2.092082 -0.806520 0.304355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076157 0.000000 3 C 1.390946 2.119788 0.000000 4 H 2.129027 2.430332 1.076691 0.000000 5 H 2.136798 3.063161 1.076376 1.804734 0.000000 6 C 1.392343 2.122818 2.415095 3.379785 2.720529 7 H 2.112854 3.046899 2.687144 3.739438 2.547667 8 H 2.127452 2.434775 3.378141 4.247782 3.768763 9 C 2.863681 3.539013 2.670562 3.464648 2.789224 10 H 3.540296 4.378779 3.172725 4.015661 2.908089 11 C 2.656150 3.156824 3.139691 4.018670 3.461831 12 H 2.782808 2.899786 3.449401 4.146014 4.041756 13 H 3.468784 4.012455 4.035043 4.988986 4.184612 14 C 2.664188 3.165710 2.014338 2.437546 2.400388 15 H 2.783462 2.900442 2.404743 2.535607 3.127173 16 H 3.459014 4.008279 2.436059 2.603159 2.528582 6 7 8 9 10 6 C 0.000000 7 H 1.076241 0.000000 8 H 1.076374 1.812773 0.000000 9 C 2.655994 2.778782 3.464189 0.000000 10 H 3.158203 2.896700 4.010573 1.076085 0.000000 11 C 1.993637 2.405446 2.434646 1.391682 2.122834 12 H 2.409299 3.149776 2.574091 2.109307 3.043560 13 H 2.440670 2.576617 2.619212 2.126590 2.435678 14 C 3.134112 3.442645 4.025833 1.390173 2.119930 15 H 3.453587 4.034063 4.170111 2.131211 3.059679 16 H 4.015282 4.142418 4.982383 2.129250 2.432923 11 12 13 14 15 11 C 0.000000 12 H 1.074630 0.000000 13 H 1.076233 1.808469 0.000000 14 C 2.411640 2.681923 3.375186 0.000000 15 H 2.709693 2.533679 3.756887 1.077161 0.000000 16 H 3.377625 3.733599 4.246854 1.076534 1.806442 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 -1.401719 0.061599 -0.282893 2 1 0 -1.760613 0.077924 -1.297310 3 6 0 -1.026525 -1.165035 0.255001 4 1 0 -1.373807 -2.066337 -0.220723 5 1 0 -0.891638 -1.257509 1.318880 6 6 0 -0.910879 1.247288 0.257326 7 1 0 -0.793720 1.288264 1.326387 8 1 0 -1.199887 2.177833 -0.199996 9 6 0 1.402935 -0.056512 0.283355 10 1 0 1.763663 -0.071810 1.297062 11 6 0 1.013814 1.165958 -0.256026 12 1 0 0.906470 1.215778 -1.324121 13 1 0 1.386777 2.068254 0.196784 14 6 0 0.920535 -1.243877 -0.255193 15 1 0 0.783401 -1.314908 -1.321226 16 1 0 1.190392 -2.174019 0.214847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5840703 4.0802526 2.4924449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1639159166 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999538 -0.000457 0.002616 0.030277 Ang= -3.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724691. 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(RHF) = -231.618842777 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005075140 -0.000191580 0.000642628 2 1 0.000161730 0.000627436 -0.000625965 3 6 -0.002765737 0.005232603 0.001266927 4 1 -0.000203637 0.000229889 -0.001028005 5 1 -0.000858296 0.000108348 0.001811194 6 6 0.001615319 -0.000031886 0.000903583 7 1 -0.003075054 -0.001325521 0.001973577 8 1 -0.000453567 -0.000708003 -0.001382152 9 6 0.005299815 -0.000204999 -0.002123854 10 1 0.000100968 -0.000630830 0.000494574 11 6 0.001093637 -0.001294807 -0.000763494 12 1 -0.002956952 0.002710682 -0.000982375 13 1 -0.000554742 0.000998202 0.000699717 14 6 -0.002263964 -0.005453842 0.000538810 15 1 -0.000116600 0.000201111 -0.002524412 16 1 -0.000098061 -0.000266803 0.001099249 ------------------------------------------------------------------- Cartesian Forces: Max 0.005453842 RMS 0.001981478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003695100 RMS 0.001194566 Search for a saddle point. Step number 19 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06718 0.00217 0.00995 0.01083 0.01312 Eigenvalues --- 0.01489 0.01667 0.02084 0.02178 0.02367 Eigenvalues --- 0.02405 0.02681 0.02858 0.03194 0.03634 Eigenvalues --- 0.03958 0.04787 0.05493 0.05837 0.06077 Eigenvalues --- 0.06740 0.07547 0.08108 0.10025 0.13509 Eigenvalues --- 0.13685 0.13901 0.16337 0.19885 0.23613 Eigenvalues --- 0.29255 0.33813 0.36801 0.38635 0.39035 Eigenvalues --- 0.39957 0.40326 0.40398 0.40448 0.44768 Eigenvalues --- 0.46221 0.54631 Eigenvectors required to have negative eigenvalues: A25 A16 R12 R6 R7 1 -0.23942 -0.23492 0.22808 0.20212 0.19374 A9 D22 A10 A27 D40 1 -0.17772 0.17553 0.17258 -0.17216 0.17034 RFO step: Lambda0=2.343681568D-04 Lambda=-1.26645272D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02638681 RMS(Int)= 0.00051271 Iteration 2 RMS(Cart)= 0.00059579 RMS(Int)= 0.00028053 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00028053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03364 -0.00009 0.00000 -0.00039 -0.00039 2.03325 R2 2.62851 -0.00370 0.00000 -0.00439 -0.00440 2.62410 R3 2.63115 0.00249 0.00000 -0.00008 -0.00006 2.63109 R4 2.03465 -0.00041 0.00000 -0.00058 -0.00058 2.03407 R5 2.03406 -0.00019 0.00000 -0.00446 -0.00453 2.02952 R6 4.54430 0.00034 0.00000 -0.01485 -0.01477 4.52953 R7 4.53608 0.00056 0.00000 -0.00653 -0.00641 4.52966 R8 2.03380 0.00051 0.00000 -0.00410 -0.00373 2.03007 R9 2.03405 -0.00036 0.00000 -0.00020 -0.00020 2.03386 R10 4.55292 -0.00033 0.00000 -0.06791 -0.06755 4.48537 R11 4.54563 -0.00052 0.00000 -0.05898 -0.05860 4.48703 R12 5.95221 -0.00133 0.00000 -0.10257 -0.10353 5.84869 R13 2.03351 0.00001 0.00000 -0.00035 -0.00035 2.03316 R14 2.62990 0.00340 0.00000 0.00058 0.00058 2.63048 R15 2.62705 -0.00293 0.00000 -0.00359 -0.00362 2.62343 R16 2.03076 0.00177 0.00000 -0.00339 -0.00299 2.02777 R17 2.03378 -0.00013 0.00000 -0.00015 -0.00015 2.03363 R18 2.03554 -0.00052 0.00000 -0.00504 -0.00509 2.03045 R19 2.03435 -0.00032 0.00000 -0.00050 -0.00050 2.03385 A1 2.05766 0.00062 0.00000 0.00723 0.00710 2.06476 A2 2.06052 0.00039 0.00000 -0.00086 -0.00094 2.05958 A3 2.10116 -0.00095 0.00000 0.00318 0.00299 2.10416 A4 2.07185 0.00010 0.00000 0.00393 0.00405 2.07590 A5 2.08494 0.00000 0.00000 -0.01036 -0.01052 2.07442 A6 1.57530 0.00158 0.00000 -0.01868 -0.01898 1.55632 A7 1.98801 -0.00021 0.00000 0.00429 0.00434 1.99235 A8 1.47162 0.00123 0.00000 0.03500 0.03510 1.50672 A9 2.15099 -0.00254 0.00000 -0.00671 -0.00715 2.14384 A10 0.98361 0.00249 0.00000 0.01202 0.01173 0.99533 A11 2.04452 0.00226 0.00000 0.02531 0.02534 2.06986 A12 2.06770 0.00050 0.00000 0.00095 0.00101 2.06870 A13 1.57090 0.00064 0.00000 0.02917 0.02934 1.60024 A14 2.00243 -0.00244 0.00000 -0.01203 -0.01242 1.99001 A15 1.50571 -0.00007 0.00000 -0.02917 -0.02946 1.47624 A16 0.95991 0.00127 0.00000 0.02487 0.02431 0.98422 A17 2.06159 0.00026 0.00000 -0.00136 -0.00148 2.06011 A18 2.05909 0.00069 0.00000 0.00649 0.00634 2.06543 A19 2.09797 -0.00092 0.00000 0.00580 0.00556 2.10353 A20 1.57060 0.00060 0.00000 0.02820 0.02836 1.59896 A21 1.51176 -0.00026 0.00000 -0.03096 -0.03133 1.48043 A22 2.04190 0.00259 0.00000 0.02836 0.02835 2.07025 A23 2.06745 0.00037 0.00000 0.00168 0.00165 2.06910 A24 1.99756 -0.00213 0.00000 -0.00927 -0.00988 1.98768 A25 0.95642 0.00129 0.00000 0.02899 0.02840 0.98482 A26 1.58358 0.00057 0.00000 -0.02275 -0.02305 1.56053 A27 2.15615 -0.00251 0.00000 -0.01251 -0.01295 2.14320 A28 1.46864 0.00161 0.00000 0.03658 0.03670 1.50534 A29 2.07590 0.00080 0.00000 -0.00537 -0.00563 2.07026 A30 2.07354 -0.00006 0.00000 0.00358 0.00373 2.07728 A31 1.99002 -0.00055 0.00000 0.00409 0.00419 1.99421 A32 0.98005 0.00256 0.00000 0.01566 0.01540 0.99544 D1 -0.31884 -0.00017 0.00000 -0.00086 -0.00087 -0.31971 D2 -2.88679 0.00011 0.00000 0.00175 0.00171 -2.88508 D3 1.14131 0.00209 0.00000 0.02858 0.02851 1.16981 D4 -3.07707 -0.00043 0.00000 -0.02817 -0.02817 -3.10524 D5 0.63816 -0.00015 0.00000 -0.02556 -0.02559 0.61258 D6 -1.61693 0.00183 0.00000 0.00128 0.00121 -1.61572 D7 2.87469 0.00006 0.00000 -0.02739 -0.02743 2.84726 D8 0.35494 0.00038 0.00000 -0.04664 -0.04682 0.30812 D9 -1.14185 0.00014 0.00000 -0.02926 -0.02920 -1.17105 D10 -0.65088 0.00037 0.00000 0.00169 0.00151 -0.64936 D11 3.11256 0.00069 0.00000 -0.01756 -0.01788 3.09468 D12 1.61577 0.00045 0.00000 -0.00018 -0.00026 1.61551 D13 -1.87555 -0.00021 0.00000 0.01573 0.01567 -1.85988 D14 1.81364 -0.00005 0.00000 0.01803 0.01793 1.83157 D15 0.08113 -0.00009 0.00000 -0.02754 -0.02768 0.05346 D16 2.02102 0.00021 0.00000 0.03076 0.03082 2.05184 D17 -2.18811 0.00008 0.00000 0.03506 0.03492 -2.15319 D18 -0.18204 0.00015 0.00000 0.06262 0.06256 -0.11947 D19 2.01814 0.00040 0.00000 0.03131 0.03147 2.04962 D20 -0.18256 0.00015 0.00000 0.06340 0.06313 -0.11943 D21 -2.19007 0.00021 0.00000 0.03588 0.03577 -2.15430 D22 1.88897 0.00042 0.00000 0.00336 0.00259 1.89156 D23 -1.85159 0.00107 0.00000 0.02582 0.02510 -1.82649 D24 -2.05645 0.00085 0.00000 0.04673 0.04622 -2.01022 D25 2.15790 0.00039 0.00000 0.04691 0.04686 2.20476 D26 -2.05577 0.00072 0.00000 0.04656 0.04605 -2.00972 D27 2.15901 0.00038 0.00000 0.04578 0.04582 2.20483 D28 -1.14163 0.00009 0.00000 -0.03245 -0.03234 -1.17396 D29 2.86739 0.00068 0.00000 -0.02246 -0.02246 2.84493 D30 0.36190 0.00011 0.00000 -0.05243 -0.05263 0.30927 D31 1.61434 0.00035 0.00000 0.00022 0.00018 1.61452 D32 -0.65983 0.00093 0.00000 0.01021 0.01006 -0.64977 D33 3.11787 0.00037 0.00000 -0.01976 -0.02011 3.09776 D34 1.13752 0.00222 0.00000 0.03285 0.03280 1.17032 D35 -2.88238 -0.00010 0.00000 -0.00177 -0.00178 -2.88415 D36 -0.32369 0.00006 0.00000 0.00379 0.00380 -0.31989 D37 -1.61898 0.00206 0.00000 0.00192 0.00187 -1.61711 D38 0.64430 -0.00026 0.00000 -0.03270 -0.03270 0.61160 D39 -3.08020 -0.00010 0.00000 -0.02714 -0.02713 -3.10733 D40 1.89164 0.00021 0.00000 -0.00071 -0.00156 1.89009 D41 -1.86103 0.00157 0.00000 0.03131 0.03059 -1.83044 D42 0.08155 -0.00008 0.00000 -0.02818 -0.02814 0.05341 D43 -1.88342 0.00051 0.00000 0.02162 0.02160 -1.86183 D44 1.81449 0.00023 0.00000 0.01629 0.01622 1.83072 Item Value Threshold Converged? Maximum Force 0.003695 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.091945 0.001800 NO RMS Displacement 0.026312 0.001200 NO Predicted change in Energy=-5.613188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042095 1.942801 -0.105563 2 1 0 0.073023 2.641262 0.712279 3 6 0 1.225836 1.327752 -0.491215 4 1 0 2.162122 1.763643 -0.187952 5 1 0 1.262684 0.822162 -1.438024 6 6 0 -1.188114 1.384490 -0.442319 7 1 0 -1.293415 0.913124 -1.401889 8 1 0 -2.084368 1.864599 -0.089357 9 6 0 -0.023216 -0.897325 0.292402 10 1 0 -0.038195 -1.598050 -0.523885 11 6 0 -1.219974 -0.282026 0.648517 12 1 0 -1.287846 0.193194 1.608202 13 1 0 -2.143612 -0.720927 0.313311 14 6 0 1.193451 -0.337859 0.658436 15 1 0 1.264309 0.165810 1.604893 16 1 0 2.104265 -0.816722 0.343060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075951 0.000000 3 C 1.388616 2.121952 0.000000 4 H 2.129178 2.438230 1.076384 0.000000 5 H 2.126293 3.057486 1.073977 1.805008 0.000000 6 C 1.392311 2.122037 2.415111 3.381204 2.704450 7 H 2.127037 3.053412 2.710696 3.760022 2.557973 8 H 2.127962 2.429025 3.377446 4.248834 3.756106 9 C 2.868616 3.564710 2.669298 3.476664 2.757634 10 H 3.566380 4.417266 3.187343 4.031777 2.895749 11 C 2.666705 3.197112 3.142032 4.040176 3.425855 12 H 2.786909 2.940694 3.466031 4.194611 4.022474 13 H 3.471054 4.046846 4.024614 4.996368 4.129303 14 C 2.666594 3.183303 2.024106 2.463942 2.396995 15 H 2.752665 2.888561 2.396926 2.563870 3.112899 16 H 3.474015 4.027397 2.463011 2.635072 2.562511 6 7 8 9 10 6 C 0.000000 7 H 1.074267 0.000000 8 H 1.076271 1.803788 0.000000 9 C 2.665235 2.785992 3.467320 0.000000 10 H 3.197578 2.941507 4.045439 1.075901 0.000000 11 C 1.992038 2.374436 2.428917 1.391992 2.122039 12 H 2.373556 3.094992 2.511921 2.125994 3.052208 13 H 2.432433 2.516916 2.617364 2.127823 2.429613 14 C 3.138470 3.463293 4.019218 1.388259 2.122008 15 H 3.419157 4.017608 4.119466 2.123820 3.056046 16 H 4.037563 4.193024 4.992106 2.129611 2.439714 11 12 13 14 15 11 C 0.000000 12 H 1.073049 0.000000 13 H 1.076151 1.801303 0.000000 14 C 2.414091 2.709411 3.376661 0.000000 15 H 2.699422 2.552305 3.750788 1.074469 0.000000 16 H 3.380795 3.758582 4.249061 1.076269 1.806410 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 -1.407163 0.028178 -0.275999 2 1 0 -1.800591 0.029953 -1.277439 3 6 0 -1.004430 -1.182960 0.270996 4 1 0 -1.357830 -2.097905 -0.172383 5 1 0 -0.838205 -1.243515 1.330302 6 6 0 -0.936261 1.231033 0.243541 7 1 0 -0.800290 1.314060 1.305929 8 1 0 -1.234882 2.148718 -0.232944 9 6 0 1.407021 -0.038394 0.276173 10 1 0 1.802396 -0.056205 1.276636 11 6 0 0.994968 1.185752 -0.242789 12 1 0 0.862983 1.275890 -1.303869 13 1 0 1.340215 2.087912 0.231566 14 6 0 0.945192 -1.227659 -0.271206 15 1 0 0.775948 -1.274784 -1.331215 16 1 0 1.254285 -2.159821 0.169125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5870858 4.0671308 2.4830288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0663059739 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000001 -0.003187 -0.009307 Ang= 1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724663. 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(RHF) = -231.619294479 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003162017 0.000713616 -0.000693713 2 1 0.000450412 -0.000141436 0.000018206 3 6 -0.002949559 0.004966755 -0.000085631 4 1 -0.000073637 -0.000737843 -0.000037071 5 1 0.000492362 -0.000257510 0.000200346 6 6 -0.000704643 -0.002395498 0.001107774 7 1 -0.000499426 0.000273465 -0.000303953 8 1 -0.000212511 0.000314183 -0.001207153 9 6 0.003290502 -0.001232641 0.000277351 10 1 0.000420709 0.000146757 -0.000104794 11 6 -0.000618828 0.002087083 -0.001570816 12 1 -0.000388756 0.000255330 0.001144642 13 1 -0.000258828 -0.000202742 0.000824151 14 6 -0.003020032 -0.004567298 0.000864961 15 1 0.000920386 0.000104415 -0.000556135 16 1 -0.000010167 0.000673364 0.000121836 ------------------------------------------------------------------- Cartesian Forces: Max 0.004966755 RMS 0.001510283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002729404 RMS 0.000683473 Search for a saddle point. Step number 20 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 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06076 0.00178 0.00994 0.01067 0.01089 Eigenvalues --- 0.01492 0.01638 0.01944 0.02184 0.02358 Eigenvalues --- 0.02433 0.02675 0.03036 0.03253 0.03551 Eigenvalues --- 0.03996 0.04779 0.05547 0.05760 0.06128 Eigenvalues --- 0.06788 0.07219 0.08186 0.10825 0.13570 Eigenvalues --- 0.13850 0.14064 0.16686 0.20181 0.23946 Eigenvalues --- 0.29354 0.33834 0.36972 0.38638 0.39037 Eigenvalues --- 0.39955 0.40326 0.40400 0.40430 0.44795 Eigenvalues --- 0.46239 0.54633 Eigenvectors required to have negative eigenvalues: A25 A16 R11 R6 R10 1 0.21754 0.20871 0.20826 -0.20073 0.18922 D13 A9 R7 A10 D43 1 -0.18737 0.18585 -0.18380 -0.18354 -0.17644 RFO step: Lambda0=2.439666049D-04 Lambda=-4.63366268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04804807 RMS(Int)= 0.00156772 Iteration 2 RMS(Cart)= 0.00176465 RMS(Int)= 0.00052884 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00052884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 -0.00007 0.00000 -0.00043 -0.00043 2.03282 R2 2.62410 -0.00273 0.00000 0.00275 0.00266 2.62677 R3 2.63109 0.00182 0.00000 -0.00907 -0.00895 2.62213 R4 2.03407 -0.00037 0.00000 -0.00068 -0.00068 2.03339 R5 2.02952 0.00033 0.00000 0.00244 0.00218 2.03171 R6 4.52953 0.00087 0.00000 -0.01592 -0.01572 4.51381 R7 4.52966 0.00096 0.00000 -0.02119 -0.02093 4.50873 R8 2.03007 -0.00004 0.00000 -0.00526 -0.00453 2.02554 R9 2.03386 -0.00008 0.00000 -0.00139 -0.00139 2.03246 R10 4.48537 0.00017 0.00000 0.02566 0.02609 4.51146 R11 4.48703 -0.00008 0.00000 0.01905 0.01951 4.50655 R12 5.84869 0.00029 0.00000 -0.01817 -0.01958 5.82911 R13 2.03316 -0.00002 0.00000 -0.00019 -0.00019 2.03296 R14 2.63048 0.00216 0.00000 -0.00704 -0.00694 2.62354 R15 2.62343 -0.00246 0.00000 0.00484 0.00473 2.62816 R16 2.02777 0.00078 0.00000 0.00126 0.00199 2.02976 R17 2.03363 0.00005 0.00000 -0.00074 -0.00074 2.03289 R18 2.03045 0.00005 0.00000 0.00033 0.00015 2.03060 R19 2.03385 -0.00034 0.00000 -0.00013 -0.00013 2.03373 A1 2.06476 -0.00004 0.00000 -0.00201 -0.00175 2.06301 A2 2.05958 0.00049 0.00000 0.01096 0.01144 2.07102 A3 2.10416 -0.00052 0.00000 -0.00646 -0.00732 2.09684 A4 2.07590 0.00027 0.00000 0.00175 0.00234 2.07823 A5 2.07442 0.00031 0.00000 0.00274 0.00230 2.07672 A6 1.55632 0.00073 0.00000 0.05973 0.05946 1.61578 A7 1.99235 -0.00029 0.00000 -0.01428 -0.01447 1.97788 A8 1.50672 0.00024 0.00000 -0.03278 -0.03293 1.47379 A9 2.14384 -0.00144 0.00000 -0.01219 -0.01321 2.13062 A10 0.99533 0.00136 0.00000 0.00624 0.00528 1.00062 A11 2.06986 0.00037 0.00000 0.00617 0.00554 2.07540 A12 2.06870 0.00009 0.00000 0.02119 0.02142 2.09012 A13 1.60024 0.00011 0.00000 -0.05334 -0.05408 1.54615 A14 1.99001 -0.00077 0.00000 0.00168 0.00084 1.99085 A15 1.47624 0.00030 0.00000 0.04469 0.04555 1.52179 A16 0.98422 0.00003 0.00000 0.03879 0.03773 1.02195 A17 2.06011 0.00045 0.00000 0.00927 0.00976 2.06987 A18 2.06543 0.00005 0.00000 -0.00388 -0.00360 2.06183 A19 2.10353 -0.00059 0.00000 -0.00481 -0.00569 2.09784 A20 1.59896 0.00028 0.00000 -0.05050 -0.05120 1.54777 A21 1.48043 0.00013 0.00000 0.03403 0.03487 1.51530 A22 2.07025 0.00040 0.00000 0.00486 0.00429 2.07454 A23 2.06910 -0.00002 0.00000 0.01956 0.01958 2.08867 A24 1.98768 -0.00056 0.00000 0.00805 0.00707 1.99475 A25 0.98482 -0.00003 0.00000 0.03629 0.03513 1.01995 A26 1.56053 0.00026 0.00000 0.04894 0.04859 1.60913 A27 2.14320 -0.00134 0.00000 -0.00712 -0.00829 2.13492 A28 1.50534 0.00044 0.00000 -0.02971 -0.02981 1.47554 A29 2.07026 0.00068 0.00000 0.01220 0.01178 2.08204 A30 2.07728 0.00017 0.00000 -0.00231 -0.00174 2.07554 A31 1.99421 -0.00048 0.00000 -0.01905 -0.01921 1.97500 A32 0.99544 0.00138 0.00000 0.00378 0.00287 0.99831 D1 -0.31971 0.00021 0.00000 0.02350 0.02344 -0.29626 D2 -2.88508 -0.00023 0.00000 0.04634 0.04617 -2.83890 D3 1.16981 0.00088 0.00000 0.01909 0.01871 1.18852 D4 -3.10524 0.00031 0.00000 0.01340 0.01363 -3.09161 D5 0.61258 -0.00013 0.00000 0.03625 0.03636 0.64894 D6 -1.61572 0.00098 0.00000 0.00900 0.00889 -1.60683 D7 2.84726 -0.00002 0.00000 0.06836 0.06850 2.91576 D8 0.30812 0.00079 0.00000 0.01691 0.01637 0.32449 D9 -1.17105 0.00039 0.00000 -0.00456 -0.00467 -1.17572 D10 -0.64936 -0.00023 0.00000 0.07586 0.07572 -0.57365 D11 3.09468 0.00059 0.00000 0.02441 0.02359 3.11826 D12 1.61551 0.00018 0.00000 0.00294 0.00254 1.61805 D13 -1.85988 0.00000 0.00000 -0.03267 -0.03191 -1.89179 D14 1.83157 -0.00059 0.00000 -0.01565 -0.01538 1.81619 D15 0.05346 0.00016 0.00000 0.04596 0.04568 0.09914 D16 2.05184 -0.00002 0.00000 -0.05831 -0.05856 1.99328 D17 -2.15319 0.00018 0.00000 -0.05971 -0.06030 -2.21349 D18 -0.11947 -0.00037 0.00000 -0.10272 -0.10243 -0.22191 D19 2.04962 0.00011 0.00000 -0.05282 -0.05318 1.99644 D20 -0.11943 -0.00038 0.00000 -0.10302 -0.10301 -0.22244 D21 -2.15430 0.00024 0.00000 -0.05766 -0.05817 -2.21247 D22 1.89156 0.00038 0.00000 -0.04701 -0.04767 1.84389 D23 -1.82649 -0.00013 0.00000 0.00863 0.00838 -1.81811 D24 -2.01022 -0.00018 0.00000 -0.06444 -0.06480 -2.07502 D25 2.20476 -0.00025 0.00000 -0.08983 -0.08897 2.11579 D26 -2.00972 -0.00025 0.00000 -0.06565 -0.06578 -2.07550 D27 2.20483 -0.00020 0.00000 -0.08914 -0.08832 2.11651 D28 -1.17396 0.00041 0.00000 0.00418 0.00407 -1.16989 D29 2.84493 0.00023 0.00000 0.07440 0.07454 2.91947 D30 0.30927 0.00072 0.00000 0.01509 0.01457 0.32385 D31 1.61452 0.00015 0.00000 0.00530 0.00488 1.61940 D32 -0.64977 -0.00003 0.00000 0.07552 0.07535 -0.57442 D33 3.09776 0.00046 0.00000 0.01621 0.01538 3.11314 D34 1.17032 0.00092 0.00000 0.01578 0.01528 1.18560 D35 -2.88415 -0.00025 0.00000 0.04550 0.04541 -2.83874 D36 -0.31989 0.00028 0.00000 0.02238 0.02237 -0.29752 D37 -1.61711 0.00110 0.00000 0.01206 0.01183 -1.60528 D38 0.61160 -0.00006 0.00000 0.04178 0.04196 0.65356 D39 -3.10733 0.00046 0.00000 0.01866 0.01892 -3.08840 D40 1.89009 0.00046 0.00000 -0.04302 -0.04374 1.84634 D41 -1.83044 0.00015 0.00000 0.01756 0.01738 -1.81306 D42 0.05341 0.00017 0.00000 0.04623 0.04620 0.09961 D43 -1.86183 0.00028 0.00000 -0.02919 -0.02846 -1.89029 D44 1.83072 -0.00041 0.00000 -0.01187 -0.01154 1.81918 Item Value Threshold Converged? Maximum Force 0.002729 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.177785 0.001800 NO RMS Displacement 0.048066 0.001200 NO Predicted change in Energy=-1.318134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022921 1.958268 -0.101682 2 1 0 0.031632 2.661967 0.711900 3 6 0 1.220467 1.346949 -0.454302 4 1 0 2.146671 1.776160 -0.114083 5 1 0 1.299397 0.871092 -1.415155 6 6 0 -1.186179 1.390979 -0.478008 7 1 0 -1.242184 0.859002 -1.406864 8 1 0 -2.109363 1.857596 -0.183437 9 6 0 -0.039841 -0.911705 0.290490 10 1 0 -0.076295 -1.610852 -0.526337 11 6 0 -1.215925 -0.287659 0.683965 12 1 0 -1.233102 0.245650 1.616157 13 1 0 -2.163648 -0.708181 0.397186 14 6 0 1.191468 -0.359129 0.626293 15 1 0 1.313707 0.108465 1.586016 16 1 0 2.089319 -0.832673 0.268757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075724 0.000000 3 C 1.390025 2.121939 0.000000 4 H 2.131580 2.437272 1.076023 0.000000 5 H 2.129920 3.055949 1.075132 1.797168 0.000000 6 C 1.387573 2.124700 2.407165 3.374714 2.706773 7 H 2.124235 3.059811 2.685165 3.741229 2.541623 8 H 2.136224 2.456115 3.379629 4.257378 3.756324 9 C 2.897323 3.599142 2.691581 3.488428 2.807339 10 H 3.595663 4.449928 3.230382 4.072270 2.973646 11 C 2.682568 3.202729 3.146999 4.025330 3.475034 12 H 2.731598 2.873294 3.394063 4.093783 3.999199 13 H 3.484236 4.034376 4.049793 5.001219 4.215610 14 C 2.695511 3.237216 2.019711 2.453575 2.385918 15 H 2.817131 2.988004 2.388606 2.522969 3.096584 16 H 3.492360 4.079578 2.455294 2.637397 2.522370 6 7 8 9 10 6 C 0.000000 7 H 1.071872 0.000000 8 H 1.075533 1.801656 0.000000 9 C 2.684592 2.731674 3.489492 0.000000 10 H 3.200808 2.869635 4.034981 1.075798 0.000000 11 C 2.041787 2.384762 2.480471 1.388319 2.124718 12 H 2.387364 3.084630 2.569969 2.126202 3.061876 13 H 2.475456 2.561202 2.631212 2.136203 2.454537 14 C 3.152073 3.397092 4.057711 1.390764 2.121930 15 H 3.486326 4.006646 4.231764 2.133360 3.057808 16 H 4.028793 4.094921 5.007090 2.130737 2.434671 11 12 13 14 15 11 C 0.000000 12 H 1.074103 0.000000 13 H 1.075760 1.805990 0.000000 14 C 2.409144 2.687774 3.380995 0.000000 15 H 2.714709 2.550679 3.764601 1.074548 0.000000 16 H 3.375511 3.743895 4.256726 1.076203 1.795128 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 -1.421967 -0.024314 -0.276638 2 1 0 -1.826480 -0.020562 -1.273402 3 6 0 -0.951888 -1.227384 0.236994 4 1 0 -1.245187 -2.148167 -0.236249 5 1 0 -0.810136 -1.320735 1.298644 6 6 0 -1.010659 1.178694 0.279200 7 1 0 -0.806008 1.220685 1.330516 8 1 0 -1.361326 2.106464 -0.136788 9 6 0 1.421329 0.041830 0.276328 10 1 0 1.820379 0.065773 1.275092 11 6 0 0.952428 1.224047 -0.280379 12 1 0 0.747301 1.255279 -1.334250 13 1 0 1.254607 2.167134 0.139778 14 6 0 1.011003 -1.183989 -0.236725 15 1 0 0.877502 -1.291810 -1.297482 16 1 0 1.347873 -2.087356 0.241460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6027841 3.9964807 2.4608043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4861151705 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 0.000501 -0.001140 -0.023799 Ang= 2.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724581. 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(RHF) = -231.619036031 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003429701 -0.001801753 -0.000307345 2 1 -0.000730289 -0.000089660 0.000003061 3 6 0.003822119 -0.004813696 -0.000503471 4 1 -0.000194810 0.000736277 0.000007489 5 1 -0.000836669 0.000411483 0.000288120 6 6 0.002049001 0.002033011 -0.000025292 7 1 -0.000382354 0.000975869 -0.002075147 8 1 0.000188673 -0.000155026 0.000899007 9 6 -0.003600563 0.002723923 0.000901396 10 1 -0.000673064 0.000055473 0.000124327 11 6 0.002334721 -0.001702669 0.000857899 12 1 -0.000669977 -0.001874464 0.000587018 13 1 0.000270309 0.000127571 -0.000297863 14 6 0.003517705 0.003961025 -0.000408815 15 1 -0.001421266 -0.000032809 0.000108782 16 1 -0.000243837 -0.000554556 -0.000159166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004813696 RMS 0.001681463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003379842 RMS 0.000852408 Search for a saddle point. Step number 21 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 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06669 0.00364 0.01008 0.01094 0.01462 Eigenvalues --- 0.01494 0.01667 0.02014 0.02202 0.02384 Eigenvalues --- 0.02454 0.02684 0.03040 0.03354 0.03552 Eigenvalues --- 0.04062 0.04782 0.05604 0.05777 0.06217 Eigenvalues --- 0.06842 0.07411 0.08246 0.10911 0.13609 Eigenvalues --- 0.13868 0.14080 0.16962 0.20397 0.24237 Eigenvalues --- 0.29793 0.34025 0.37014 0.38643 0.39039 Eigenvalues --- 0.39958 0.40326 0.40402 0.40438 0.44845 Eigenvalues --- 0.46247 0.54641 Eigenvectors required to have negative eigenvalues: A25 A16 R6 R11 R7 1 -0.22899 -0.22214 0.20699 -0.19596 0.19267 D13 D43 R10 D22 D40 1 0.18928 0.18137 -0.17965 0.17763 0.17710 RFO step: Lambda0=1.588149294D-04 Lambda=-6.80553697D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02522410 RMS(Int)= 0.00048325 Iteration 2 RMS(Cart)= 0.00049267 RMS(Int)= 0.00019359 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03282 -0.00006 0.00000 0.00034 0.00034 2.03316 R2 2.62677 0.00249 0.00000 -0.00022 -0.00033 2.62644 R3 2.62213 -0.00270 0.00000 0.00278 0.00290 2.62503 R4 2.03339 0.00013 0.00000 0.00018 0.00018 2.03357 R5 2.03171 -0.00106 0.00000 -0.00143 -0.00159 2.03012 R6 4.51381 -0.00090 0.00000 0.00573 0.00584 4.51965 R7 4.50873 -0.00091 0.00000 0.01162 0.01173 4.52047 R8 2.02554 0.00011 0.00000 0.00405 0.00449 2.03003 R9 2.03246 0.00002 0.00000 0.00108 0.00108 2.03354 R10 4.51146 0.00032 0.00000 0.00244 0.00266 4.51413 R11 4.50655 0.00077 0.00000 0.00887 0.00909 4.51564 R12 5.82911 0.00087 0.00000 0.03687 0.03617 5.86528 R13 2.03296 -0.00011 0.00000 0.00024 0.00024 2.03320 R14 2.62354 -0.00338 0.00000 0.00110 0.00122 2.62476 R15 2.62816 0.00200 0.00000 -0.00189 -0.00200 2.62616 R16 2.02976 -0.00135 0.00000 -0.00085 -0.00043 2.02933 R17 2.03289 -0.00021 0.00000 0.00065 0.00065 2.03354 R18 2.03060 -0.00066 0.00000 -0.00003 -0.00018 2.03042 R19 2.03373 0.00009 0.00000 -0.00014 -0.00014 2.03359 A1 2.06301 -0.00004 0.00000 -0.00244 -0.00243 2.06058 A2 2.07102 -0.00103 0.00000 -0.00957 -0.00942 2.06160 A3 2.09684 0.00115 0.00000 0.01043 0.01024 2.10708 A4 2.07823 -0.00014 0.00000 -0.00504 -0.00482 2.07341 A5 2.07672 -0.00054 0.00000 0.00326 0.00307 2.07979 A6 1.61578 -0.00110 0.00000 -0.02933 -0.02934 1.58644 A7 1.97788 0.00047 0.00000 0.00434 0.00433 1.98221 A8 1.47379 -0.00022 0.00000 0.01405 0.01388 1.48767 A9 2.13062 0.00175 0.00000 0.01158 0.01156 2.14218 A10 1.00062 -0.00160 0.00000 -0.00737 -0.00758 0.99304 A11 2.07540 -0.00044 0.00000 0.00155 0.00136 2.07676 A12 2.09012 0.00014 0.00000 -0.01293 -0.01305 2.07708 A13 1.54615 0.00008 0.00000 0.02920 0.02890 1.57505 A14 1.99085 0.00032 0.00000 -0.00709 -0.00741 1.98344 A15 1.52179 -0.00044 0.00000 -0.02326 -0.02285 1.49895 A16 1.02195 -0.00069 0.00000 -0.02624 -0.02656 0.99539 A17 2.06987 -0.00097 0.00000 -0.00826 -0.00811 2.06176 A18 2.06183 -0.00017 0.00000 -0.00090 -0.00087 2.06096 A19 2.09784 0.00128 0.00000 0.00892 0.00872 2.10656 A20 1.54777 -0.00016 0.00000 0.02655 0.02626 1.57402 A21 1.51530 -0.00023 0.00000 -0.01800 -0.01761 1.49769 A22 2.07454 -0.00050 0.00000 0.00322 0.00310 2.07764 A23 2.08867 0.00035 0.00000 -0.01086 -0.01101 2.07766 A24 1.99475 -0.00003 0.00000 -0.01072 -0.01106 1.98369 A25 1.01995 -0.00055 0.00000 -0.02356 -0.02393 0.99602 A26 1.60913 -0.00038 0.00000 -0.02163 -0.02164 1.58748 A27 2.13492 0.00154 0.00000 0.00657 0.00649 2.14141 A28 1.47554 -0.00053 0.00000 0.00915 0.00902 1.48456 A29 2.08204 -0.00105 0.00000 -0.00303 -0.00325 2.07878 A30 2.07554 0.00002 0.00000 -0.00168 -0.00148 2.07406 A31 1.97500 0.00073 0.00000 0.00920 0.00922 1.98422 A32 0.99831 -0.00159 0.00000 -0.00469 -0.00489 0.99342 D1 -0.29626 -0.00023 0.00000 -0.01579 -0.01586 -0.31212 D2 -2.83890 0.00000 0.00000 -0.02184 -0.02196 -2.86086 D3 1.18852 -0.00108 0.00000 -0.01595 -0.01612 1.17240 D4 -3.09161 -0.00027 0.00000 -0.00878 -0.00881 -3.10042 D5 0.64894 -0.00005 0.00000 -0.01484 -0.01491 0.63403 D6 -1.60683 -0.00113 0.00000 -0.00894 -0.00907 -1.61589 D7 2.91576 -0.00050 0.00000 -0.04011 -0.04012 2.87564 D8 0.32449 -0.00064 0.00000 -0.00121 -0.00138 0.32310 D9 -1.17572 -0.00017 0.00000 0.00799 0.00784 -1.16788 D10 -0.57365 -0.00025 0.00000 -0.04573 -0.04580 -0.61945 D11 3.11826 -0.00039 0.00000 -0.00683 -0.00707 3.11120 D12 1.61805 0.00007 0.00000 0.00237 0.00216 1.62021 D13 -1.89179 0.00038 0.00000 0.01444 0.01463 -1.87716 D14 1.81619 0.00077 0.00000 0.01177 0.01181 1.82800 D15 0.09914 -0.00020 0.00000 -0.01554 -0.01562 0.08351 D16 1.99328 -0.00025 0.00000 0.02139 0.02114 2.01442 D17 -2.21349 -0.00030 0.00000 0.01882 0.01862 -2.19486 D18 -0.22191 0.00042 0.00000 0.03505 0.03515 -0.18676 D19 1.99644 -0.00042 0.00000 0.01749 0.01724 2.01367 D20 -0.22244 0.00045 0.00000 0.03575 0.03576 -0.18668 D21 -2.21247 -0.00036 0.00000 0.01763 0.01750 -2.19497 D22 1.84389 -0.00014 0.00000 0.02687 0.02690 1.87079 D23 -1.81811 -0.00005 0.00000 -0.01189 -0.01177 -1.82987 D24 -2.07502 0.00080 0.00000 0.04345 0.04320 -2.03182 D25 2.11579 0.00064 0.00000 0.05717 0.05741 2.17320 D26 -2.07550 0.00089 0.00000 0.04378 0.04363 -2.03186 D27 2.11651 0.00051 0.00000 0.05568 0.05593 2.17244 D28 -1.16989 -0.00017 0.00000 0.00276 0.00261 -1.16729 D29 2.91947 -0.00091 0.00000 -0.04203 -0.04204 2.87743 D30 0.32385 -0.00056 0.00000 -0.00204 -0.00218 0.32167 D31 1.61940 0.00020 0.00000 0.00179 0.00156 1.62096 D32 -0.57442 -0.00053 0.00000 -0.04301 -0.04309 -0.61751 D33 3.11314 -0.00018 0.00000 -0.00301 -0.00323 3.10991 D34 1.18560 -0.00110 0.00000 -0.01460 -0.01480 1.17081 D35 -2.83874 0.00000 0.00000 -0.02429 -0.02438 -2.86313 D36 -0.29752 -0.00029 0.00000 -0.01315 -0.01320 -0.31072 D37 -1.60528 -0.00132 0.00000 -0.01215 -0.01231 -1.61759 D38 0.65356 -0.00021 0.00000 -0.02185 -0.02190 0.63166 D39 -3.08840 -0.00050 0.00000 -0.01071 -0.01072 -3.09912 D40 1.84634 -0.00019 0.00000 0.02318 0.02319 1.86954 D41 -1.81306 -0.00040 0.00000 -0.01509 -0.01492 -1.82798 D42 0.09961 -0.00023 0.00000 -0.01617 -0.01617 0.08344 D43 -1.89029 -0.00005 0.00000 0.01291 0.01312 -1.87717 D44 1.81918 0.00041 0.00000 0.00563 0.00570 1.82488 Item Value Threshold Converged? Maximum Force 0.003380 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.084574 0.001800 NO RMS Displacement 0.025239 0.001200 NO Predicted change in Energy=-2.721036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032809 1.944068 -0.106248 2 1 0 0.052295 2.642114 0.712238 3 6 0 1.226264 1.333919 -0.473767 4 1 0 2.153958 1.772103 -0.149097 5 1 0 1.292492 0.846137 -1.428643 6 6 0 -1.188557 1.386045 -0.461915 7 1 0 -1.277987 0.890595 -1.410882 8 1 0 -2.095641 1.866377 -0.138682 9 6 0 -0.031663 -0.898716 0.293739 10 1 0 -0.057852 -1.595773 -0.525430 11 6 0 -1.219484 -0.284356 0.669051 12 1 0 -1.270842 0.214887 1.618436 13 1 0 -2.153471 -0.719761 0.359066 14 6 0 1.194404 -0.345601 0.643172 15 1 0 1.296464 0.138855 1.596763 16 1 0 2.095855 -0.824962 0.303095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075902 0.000000 3 C 1.389852 2.120421 0.000000 4 H 2.128540 2.432243 1.076119 0.000000 5 H 2.130958 3.057285 1.074293 1.799103 0.000000 6 C 1.389109 2.120390 2.415413 3.379246 2.716923 7 H 2.128394 3.056976 2.710349 3.761303 2.570924 8 H 2.130114 2.437101 3.380954 4.250657 3.766209 9 C 2.871510 3.566464 2.675090 3.479413 2.786484 10 H 3.565727 4.416293 3.199175 4.046766 2.932942 11 C 2.671180 3.191162 3.147464 4.034662 3.462421 12 H 2.768412 2.909178 3.444573 4.156723 4.031606 13 H 3.477402 4.036377 4.041512 5.002156 4.186000 14 C 2.674606 3.199316 2.017264 2.456237 2.392128 15 H 2.784935 2.932004 2.391694 2.539847 3.106983 16 H 3.477247 4.045263 2.453665 2.636778 2.537101 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.076104 1.799778 0.000000 9 C 2.670122 2.767794 3.477461 0.000000 10 H 3.189635 2.907710 4.035919 1.075924 0.000000 11 C 2.017494 2.389572 2.458808 1.388962 2.120375 12 H 2.388774 3.103771 2.548564 2.128497 3.057122 13 H 2.457537 2.548025 2.634238 2.130343 2.437488 14 C 3.146159 3.443839 4.040858 1.389705 2.120544 15 H 3.459620 4.029744 4.183596 2.130340 3.057256 16 H 4.032512 4.154956 5.000711 2.128816 2.432911 11 12 13 14 15 11 C 0.000000 12 H 1.073877 0.000000 13 H 1.076104 1.799615 0.000000 14 C 2.414803 2.709745 3.380677 0.000000 15 H 2.714728 2.568522 3.764461 1.074453 0.000000 16 H 3.379001 3.761123 4.250996 1.076129 1.800430 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 -1.408724 0.013079 -0.276933 2 1 0 -1.800087 0.019645 -1.279110 3 6 0 -0.986193 -1.200731 0.252048 4 1 0 -1.319292 -2.112598 -0.212252 5 1 0 -0.840484 -1.287117 1.312902 6 6 0 -0.964466 1.214570 0.260353 7 1 0 -0.805254 1.283555 1.320495 8 1 0 -1.286882 2.137870 -0.188605 9 6 0 1.408695 -0.009102 0.277349 10 1 0 1.799086 -0.008941 1.279948 11 6 0 0.984586 1.199248 -0.260460 12 1 0 0.825840 1.271101 -1.320106 13 1 0 1.320051 2.117568 0.189153 14 6 0 0.966896 -1.215477 -0.252513 15 1 0 0.819233 -1.297405 -1.313613 16 1 0 1.283029 -2.133204 0.212126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5822535 4.0476123 2.4739107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8165291593 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.000386 0.001754 0.015819 Ang= -1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619292387 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130974 0.000747994 -0.000485660 2 1 -0.000062766 0.000034352 -0.000036002 3 6 -0.000004850 0.000214193 0.000280181 4 1 0.000020533 -0.000054848 0.000154494 5 1 -0.000669227 -0.000202743 0.000063073 6 6 0.000093897 0.000344188 -0.000546099 7 1 0.000281656 0.000124150 -0.000119442 8 1 0.000100485 -0.000182824 0.000441485 9 6 0.000137220 -0.000874713 0.000482965 10 1 -0.000064461 -0.000022305 0.000067471 11 6 -0.000071106 -0.000183032 0.000089500 12 1 0.000307918 -0.000114952 0.000395942 13 1 0.000137578 0.000091922 -0.000372303 14 6 0.000139004 0.000066537 -0.000352433 15 1 -0.000467637 0.000058524 -0.000153612 16 1 -0.000009218 -0.000046443 0.000090441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874713 RMS 0.000293839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400633 RMS 0.000193389 Search for a saddle point. Step number 22 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 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06670 0.00192 0.01018 0.01090 0.01485 Eigenvalues --- 0.01557 0.01623 0.02116 0.02319 0.02440 Eigenvalues --- 0.02678 0.02807 0.03018 0.03311 0.03559 Eigenvalues --- 0.04013 0.04841 0.05579 0.05975 0.06469 Eigenvalues --- 0.06809 0.07323 0.08196 0.10927 0.13576 Eigenvalues --- 0.13870 0.14075 0.17140 0.20250 0.24013 Eigenvalues --- 0.29733 0.33975 0.37100 0.38640 0.39040 Eigenvalues --- 0.39958 0.40327 0.40402 0.40436 0.44805 Eigenvalues --- 0.46243 0.54847 Eigenvectors required to have negative eigenvalues: A25 A16 R6 R7 D13 1 0.23046 0.22202 -0.20831 -0.19349 -0.18523 D22 D40 R11 D43 A9 1 -0.18162 -0.18152 0.18037 -0.17613 0.17411 RFO step: Lambda0=1.343085067D-09 Lambda=-2.46657281D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04554690 RMS(Int)= 0.00127548 Iteration 2 RMS(Cart)= 0.00148155 RMS(Int)= 0.00048312 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00048312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00001 0.00000 -0.00029 -0.00029 2.03287 R2 2.62644 -0.00034 0.00000 0.00157 0.00190 2.62834 R3 2.62503 -0.00031 0.00000 -0.00143 -0.00170 2.62333 R4 2.03357 0.00004 0.00000 -0.00118 -0.00118 2.03239 R5 2.03012 0.00015 0.00000 0.00339 0.00380 2.03392 R6 4.51965 0.00004 0.00000 -0.00413 -0.00438 4.51527 R7 4.52047 0.00007 0.00000 0.00823 0.00803 4.52850 R8 2.03003 0.00003 0.00000 -0.00542 -0.00584 2.02419 R9 2.03354 -0.00003 0.00000 0.00073 0.00073 2.03427 R10 4.51413 0.00033 0.00000 -0.00497 -0.00480 4.50933 R11 4.51564 0.00024 0.00000 -0.00375 -0.00371 4.51193 R12 5.86528 0.00003 0.00000 -0.02720 -0.02700 5.83828 R13 2.03320 -0.00004 0.00000 -0.00046 -0.00046 2.03274 R14 2.62476 -0.00023 0.00000 -0.00048 -0.00078 2.62398 R15 2.62616 -0.00028 0.00000 0.00269 0.00300 2.62916 R16 2.02933 0.00021 0.00000 0.00076 0.00029 2.02963 R17 2.03354 -0.00005 0.00000 0.00064 0.00064 2.03418 R18 2.03042 0.00000 0.00000 -0.00145 -0.00109 2.02933 R19 2.03359 -0.00002 0.00000 -0.00114 -0.00114 2.03245 A1 2.06058 0.00018 0.00000 0.00506 0.00537 2.06595 A2 2.06160 0.00014 0.00000 0.00548 0.00552 2.06712 A3 2.10708 -0.00040 0.00000 -0.01567 -0.01629 2.09079 A4 2.07341 -0.00016 0.00000 0.01187 0.01181 2.08523 A5 2.07979 0.00003 0.00000 -0.01688 -0.01618 2.06361 A6 1.58644 0.00019 0.00000 -0.02633 -0.02705 1.55939 A7 1.98221 0.00015 0.00000 0.00781 0.00745 1.98966 A8 1.48767 0.00000 0.00000 0.02006 0.02079 1.50845 A9 2.14218 -0.00030 0.00000 0.00923 0.00806 2.15024 A10 0.99304 0.00028 0.00000 -0.00093 -0.00208 0.99096 A11 2.07676 -0.00002 0.00000 -0.01254 -0.01292 2.06383 A12 2.07708 -0.00019 0.00000 -0.00754 -0.00718 2.06990 A13 1.57505 0.00009 0.00000 0.04241 0.04197 1.61703 A14 1.98344 0.00029 0.00000 0.00649 0.00639 1.98983 A15 1.49895 -0.00006 0.00000 -0.00756 -0.00733 1.49162 A16 0.99539 0.00029 0.00000 0.01304 0.01228 1.00768 A17 2.06176 0.00011 0.00000 0.00521 0.00521 2.06697 A18 2.06096 0.00018 0.00000 0.00329 0.00369 2.06465 A19 2.10656 -0.00037 0.00000 -0.01298 -0.01362 2.09294 A20 1.57402 0.00016 0.00000 0.05182 0.05119 1.62521 A21 1.49769 -0.00002 0.00000 -0.01606 -0.01580 1.48190 A22 2.07764 -0.00006 0.00000 -0.01860 -0.01886 2.05878 A23 2.07766 -0.00022 0.00000 -0.00728 -0.00685 2.07082 A24 1.98369 0.00030 0.00000 0.01424 0.01409 1.99779 A25 0.99602 0.00026 0.00000 0.01393 0.01307 1.00909 A26 1.58748 0.00003 0.00000 -0.03941 -0.03993 1.54755 A27 2.14141 -0.00023 0.00000 0.00304 0.00184 2.14325 A28 1.48456 0.00017 0.00000 0.03245 0.03327 1.51782 A29 2.07878 0.00013 0.00000 -0.00236 -0.00181 2.07697 A30 2.07406 -0.00016 0.00000 0.01029 0.01034 2.08440 A31 1.98422 0.00001 0.00000 -0.00159 -0.00204 1.98218 A32 0.99342 0.00028 0.00000 0.00427 0.00315 0.99657 D1 -0.31212 -0.00007 0.00000 -0.02072 -0.02045 -0.33258 D2 -2.86086 -0.00018 0.00000 -0.02843 -0.02847 -2.88934 D3 1.17240 0.00003 0.00000 -0.01269 -0.01228 1.16012 D4 -3.10042 0.00014 0.00000 -0.00576 -0.00512 -3.10554 D5 0.63403 0.00003 0.00000 -0.01346 -0.01313 0.62089 D6 -1.61589 0.00024 0.00000 0.00227 0.00306 -1.61284 D7 2.87564 0.00007 0.00000 -0.03692 -0.03646 2.83918 D8 0.32310 -0.00016 0.00000 -0.01423 -0.01433 0.30878 D9 -1.16788 -0.00016 0.00000 -0.02946 -0.02913 -1.19701 D10 -0.61945 -0.00013 0.00000 -0.05198 -0.05184 -0.67129 D11 3.11120 -0.00037 0.00000 -0.02929 -0.02971 3.08149 D12 1.62021 -0.00036 0.00000 -0.04452 -0.04451 1.57570 D13 -1.87716 -0.00017 0.00000 -0.00262 -0.00211 -1.87927 D14 1.82800 -0.00017 0.00000 -0.01181 -0.01168 1.81632 D15 0.08351 -0.00012 0.00000 -0.04897 -0.04940 0.03411 D16 2.01442 0.00031 0.00000 0.07225 0.07240 2.08682 D17 -2.19486 0.00014 0.00000 0.08589 0.08568 -2.10918 D18 -0.18676 0.00026 0.00000 0.11070 0.11085 -0.07591 D19 2.01367 0.00034 0.00000 0.07796 0.07826 2.09193 D20 -0.18668 0.00025 0.00000 0.11127 0.11106 -0.07562 D21 -2.19497 0.00017 0.00000 0.09089 0.09048 -2.10449 D22 1.87079 0.00007 0.00000 0.01866 0.01785 1.88865 D23 -1.82987 0.00015 0.00000 -0.00698 -0.00731 -1.83718 D24 -2.03182 -0.00029 0.00000 0.03367 0.03444 -1.99737 D25 2.17320 -0.00009 0.00000 0.04436 0.04459 2.21780 D26 -2.03186 -0.00028 0.00000 0.03564 0.03638 -1.99548 D27 2.17244 -0.00005 0.00000 0.04660 0.04700 2.21944 D28 -1.16729 -0.00018 0.00000 -0.02885 -0.02838 -1.19567 D29 2.87743 0.00006 0.00000 -0.03486 -0.03424 2.84319 D30 0.32167 -0.00010 0.00000 -0.01807 -0.01816 0.30351 D31 1.62096 -0.00039 0.00000 -0.04226 -0.04211 1.57885 D32 -0.61751 -0.00015 0.00000 -0.04826 -0.04797 -0.66548 D33 3.10991 -0.00031 0.00000 -0.03148 -0.03189 3.07802 D34 1.17081 0.00009 0.00000 -0.00211 -0.00152 1.16929 D35 -2.86313 -0.00010 0.00000 -0.02816 -0.02814 -2.89127 D36 -0.31072 -0.00013 0.00000 -0.01711 -0.01679 -0.32751 D37 -1.61759 0.00032 0.00000 0.01091 0.01189 -1.60570 D38 0.63166 0.00012 0.00000 -0.01515 -0.01474 0.61692 D39 -3.09912 0.00009 0.00000 -0.00409 -0.00339 -3.10251 D40 1.86954 0.00012 0.00000 0.02360 0.02280 1.89233 D41 -1.82798 0.00011 0.00000 0.00150 0.00124 -1.82673 D42 0.08344 -0.00011 0.00000 -0.04934 -0.04953 0.03391 D43 -1.87717 -0.00008 0.00000 0.00814 0.00861 -1.86856 D44 1.82488 0.00000 0.00000 -0.00623 -0.00611 1.81877 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000193 0.000300 YES Maximum Displacement 0.136512 0.001800 NO RMS Displacement 0.045507 0.001200 NO Predicted change in Energy=-1.360675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044183 1.964481 -0.108328 2 1 0 0.093882 2.666853 0.704962 3 6 0 1.212856 1.316781 -0.494550 4 1 0 2.164874 1.729633 -0.211876 5 1 0 1.221783 0.803534 -1.440555 6 6 0 -1.188580 1.414676 -0.432562 7 1 0 -1.299901 0.949368 -1.390929 8 1 0 -2.079852 1.901859 -0.076025 9 6 0 -0.016812 -0.919671 0.297194 10 1 0 -0.011277 -1.624059 -0.515761 11 6 0 -1.217711 -0.310295 0.635686 12 1 0 -1.288557 0.163560 1.596929 13 1 0 -2.136074 -0.750336 0.286826 14 6 0 1.188356 -0.332421 0.669211 15 1 0 1.247729 0.183943 1.608918 16 1 0 2.114145 -0.791979 0.371756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075749 0.000000 3 C 1.390855 2.124529 0.000000 4 H 2.136166 2.451118 1.075495 0.000000 5 H 2.123527 3.057345 1.076303 1.804642 0.000000 6 C 1.388207 2.122879 2.404230 3.375434 2.683169 7 H 2.117093 3.047154 2.693035 3.742144 2.526385 8 H 2.125204 2.433162 3.370372 4.250390 3.737520 9 C 2.913160 3.611327 2.672202 3.469542 2.742869 10 H 3.612021 4.462415 3.185513 4.009392 2.875567 11 C 2.705650 3.253995 3.135677 4.039994 3.391537 12 H 2.815566 2.995533 3.458507 4.201255 3.992203 13 H 3.504269 4.101795 4.012338 4.989700 4.083328 14 C 2.681316 3.192928 2.018615 2.445806 2.396377 15 H 2.750958 2.883286 2.389375 2.558437 3.111889 16 H 3.480416 4.019453 2.451465 2.588770 2.574188 6 7 8 9 10 6 C 0.000000 7 H 1.071154 0.000000 8 H 1.076490 1.801260 0.000000 9 C 2.711967 2.826550 3.515175 0.000000 10 H 3.259889 3.008155 4.111504 1.075681 0.000000 11 C 2.029170 2.387609 2.478597 1.388551 2.123038 12 H 2.386236 3.089485 2.539016 2.116609 3.048030 13 H 2.470333 2.530424 2.677492 2.126042 2.433578 14 C 3.148981 3.475426 4.028470 1.391291 2.124055 15 H 3.408511 4.009411 4.106466 2.130175 3.060756 16 H 4.052685 4.218419 5.004686 2.136081 2.448971 11 12 13 14 15 11 C 0.000000 12 H 1.074032 0.000000 13 H 1.076443 1.808275 0.000000 14 C 2.406403 2.691051 3.372345 0.000000 15 H 2.696265 2.536397 3.751124 1.073874 0.000000 16 H 3.376825 3.740653 4.251272 1.075527 1.798241 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 -1.428725 -0.081729 -0.272285 2 1 0 -1.831009 -0.131164 -1.268759 3 6 0 -0.903186 -1.241884 0.286577 4 1 0 -1.173616 -2.197558 -0.126030 5 1 0 -0.720693 -1.258781 1.347161 6 6 0 -1.050739 1.157082 0.227309 7 1 0 -0.921336 1.258874 1.285735 8 1 0 -1.425223 2.043405 -0.255416 9 6 0 1.429622 0.061360 0.271663 10 1 0 1.835642 0.055651 1.267758 11 6 0 0.924037 1.253636 -0.229272 12 1 0 0.781795 1.333755 -1.290824 13 1 0 1.200010 2.174895 0.254309 14 6 0 1.030667 -1.149760 -0.284855 15 1 0 0.845329 -1.201342 -1.341356 16 1 0 1.399040 -2.069971 0.132604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6199496 3.9857937 2.4596981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5123408823 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 0.000910 -0.002341 -0.029422 Ang= 3.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724595. 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(RHF) = -231.618776772 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001154935 -0.004482481 0.003203649 2 1 0.000208644 -0.000102655 0.000147823 3 6 0.000796834 -0.001007818 -0.001352660 4 1 0.000063909 0.000867043 -0.000339148 5 1 0.001029041 0.000753479 0.001324893 6 6 -0.000537448 0.002212517 -0.001577914 7 1 -0.001124895 -0.001842231 -0.001760356 8 1 -0.000370395 -0.001332952 -0.000037061 9 6 0.000883118 0.004535121 -0.002324373 10 1 0.000319500 0.000077859 -0.000154739 11 6 -0.000397525 -0.000910319 0.003140216 12 1 -0.001758565 0.000558063 -0.000168256 13 1 -0.000304598 0.001017321 0.000944039 14 6 0.000517968 0.000977176 -0.001267227 15 1 -0.000419665 -0.000458025 0.000535097 16 1 -0.000060856 -0.000862099 -0.000313983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004535121 RMS 0.001474604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002471224 RMS 0.000983032 Search for a saddle point. Step number 23 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 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06697 0.00506 0.01045 0.01093 0.01464 Eigenvalues --- 0.01505 0.01659 0.01942 0.02307 0.02418 Eigenvalues --- 0.02515 0.02693 0.02923 0.03457 0.04029 Eigenvalues --- 0.04392 0.04851 0.05599 0.06116 0.06805 Eigenvalues --- 0.07124 0.08188 0.08744 0.10951 0.13590 Eigenvalues --- 0.13762 0.13980 0.17617 0.20547 0.24194 Eigenvalues --- 0.29725 0.34003 0.37256 0.38646 0.39042 Eigenvalues --- 0.39967 0.40328 0.40403 0.40456 0.44892 Eigenvalues --- 0.46236 0.54884 Eigenvectors required to have negative eigenvalues: A25 A16 R6 R7 R11 1 -0.22425 -0.21605 0.21305 0.20346 -0.18701 D40 D22 A9 A10 D13 1 0.18585 0.18337 -0.18112 0.17842 0.17672 RFO step: Lambda0=3.346264345D-07 Lambda=-1.02413888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03368446 RMS(Int)= 0.00069131 Iteration 2 RMS(Cart)= 0.00081042 RMS(Int)= 0.00025100 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00005 0.00000 0.00023 0.00023 2.03310 R2 2.62834 0.00001 0.00000 -0.00248 -0.00235 2.62599 R3 2.62333 0.00198 0.00000 0.00374 0.00362 2.62695 R4 2.03239 0.00030 0.00000 0.00087 0.00087 2.03326 R5 2.03392 -0.00133 0.00000 -0.00462 -0.00443 2.02949 R6 4.51527 -0.00071 0.00000 0.00463 0.00451 4.51978 R7 4.52850 -0.00143 0.00000 -0.01193 -0.01204 4.51645 R8 2.02419 0.00065 0.00000 0.00673 0.00652 2.03071 R9 2.03427 -0.00031 0.00000 -0.00064 -0.00064 2.03363 R10 4.50933 -0.00077 0.00000 0.01017 0.01025 4.51958 R11 4.51193 -0.00031 0.00000 0.00615 0.00618 4.51811 R12 5.83828 0.00112 0.00000 0.02759 0.02772 5.86600 R13 2.03274 0.00007 0.00000 0.00031 0.00031 2.03305 R14 2.62398 0.00145 0.00000 0.00264 0.00251 2.62649 R15 2.62916 -0.00040 0.00000 -0.00380 -0.00368 2.62548 R16 2.02963 -0.00138 0.00000 -0.00035 -0.00057 2.02906 R17 2.03418 -0.00046 0.00000 -0.00067 -0.00067 2.03352 R18 2.02933 -0.00002 0.00000 0.00131 0.00146 2.03079 R19 2.03245 0.00040 0.00000 0.00067 0.00067 2.03312 A1 2.06595 -0.00058 0.00000 -0.00274 -0.00257 2.06338 A2 2.06712 -0.00075 0.00000 -0.00332 -0.00327 2.06385 A3 2.09079 0.00171 0.00000 0.01095 0.01053 2.10132 A4 2.08523 0.00053 0.00000 -0.00496 -0.00496 2.08026 A5 2.06361 -0.00088 0.00000 0.00609 0.00642 2.07003 A6 1.55939 -0.00080 0.00000 0.01452 0.01404 1.57343 A7 1.98966 0.00010 0.00000 -0.00185 -0.00202 1.98764 A8 1.50845 0.00022 0.00000 -0.01204 -0.01169 1.49677 A9 2.15024 0.00129 0.00000 -0.00417 -0.00447 2.14577 A10 0.99096 -0.00104 0.00000 0.00160 0.00116 0.99212 A11 2.06383 0.00086 0.00000 0.01408 0.01385 2.07769 A12 2.06990 0.00089 0.00000 0.00539 0.00541 2.07531 A13 1.61703 -0.00104 0.00000 -0.03371 -0.03391 1.58312 A14 1.98983 -0.00098 0.00000 -0.00322 -0.00335 1.98648 A15 1.49162 -0.00119 0.00000 -0.00253 -0.00235 1.48927 A16 1.00768 -0.00161 0.00000 -0.00962 -0.01001 0.99767 A17 2.06697 -0.00050 0.00000 -0.00267 -0.00262 2.06435 A18 2.06465 -0.00080 0.00000 -0.00109 -0.00087 2.06378 A19 2.09294 0.00170 0.00000 0.00754 0.00711 2.10005 A20 1.62521 -0.00184 0.00000 -0.04118 -0.04153 1.58368 A21 1.48190 -0.00065 0.00000 0.00849 0.00870 1.49060 A22 2.05878 0.00113 0.00000 0.01793 0.01784 2.07662 A23 2.07082 0.00098 0.00000 0.00425 0.00442 2.07524 A24 1.99779 -0.00165 0.00000 -0.01219 -0.01230 1.98549 A25 1.00909 -0.00150 0.00000 -0.01171 -0.01217 0.99692 A26 1.54755 0.00058 0.00000 0.02985 0.02954 1.57709 A27 2.14325 0.00104 0.00000 0.00446 0.00419 2.14744 A28 1.51782 -0.00055 0.00000 -0.02209 -0.02171 1.49611 A29 2.07697 -0.00188 0.00000 -0.01096 -0.01074 2.06623 A30 2.08440 0.00054 0.00000 -0.00378 -0.00374 2.08066 A31 1.98218 0.00088 0.00000 0.00663 0.00639 1.98857 A32 0.99657 -0.00129 0.00000 -0.00541 -0.00584 0.99072 D1 -0.33258 0.00040 0.00000 0.01603 0.01618 -0.31640 D2 -2.88934 0.00083 0.00000 0.01791 0.01783 -2.87150 D3 1.16012 0.00017 0.00000 0.01071 0.01093 1.17105 D4 -3.10554 -0.00060 0.00000 0.00221 0.00259 -3.10295 D5 0.62089 -0.00017 0.00000 0.00408 0.00424 0.62513 D6 -1.61284 -0.00083 0.00000 -0.00311 -0.00266 -1.61549 D7 2.83918 0.00051 0.00000 0.02986 0.03016 2.86934 D8 0.30878 -0.00047 0.00000 0.00308 0.00299 0.31177 D9 -1.19701 0.00144 0.00000 0.02421 0.02433 -1.17269 D10 -0.67129 0.00154 0.00000 0.04382 0.04390 -0.62739 D11 3.08149 0.00056 0.00000 0.01703 0.01673 3.09823 D12 1.57570 0.00247 0.00000 0.03817 0.03807 1.61377 D13 -1.87927 0.00094 0.00000 0.00469 0.00512 -1.87416 D14 1.81632 0.00119 0.00000 0.00767 0.00783 1.82415 D15 0.03411 0.00005 0.00000 0.02764 0.02751 0.06163 D16 2.08682 -0.00129 0.00000 -0.04441 -0.04439 2.04244 D17 -2.10918 -0.00071 0.00000 -0.04994 -0.04999 -2.15917 D18 -0.07591 -0.00011 0.00000 -0.06170 -0.06163 -0.13753 D19 2.09193 -0.00159 0.00000 -0.05100 -0.05081 2.04113 D20 -0.07562 -0.00009 0.00000 -0.06182 -0.06204 -0.13766 D21 -2.10449 -0.00106 0.00000 -0.05575 -0.05588 -2.16037 D22 1.88865 -0.00056 0.00000 -0.01403 -0.01451 1.87414 D23 -1.83718 0.00097 0.00000 0.01414 0.01393 -1.82325 D24 -1.99737 0.00092 0.00000 -0.02688 -0.02641 -2.02378 D25 2.21780 -0.00003 0.00000 -0.03445 -0.03443 2.18337 D26 -1.99548 0.00088 0.00000 -0.02862 -0.02815 -2.02363 D27 2.21944 -0.00023 0.00000 -0.03596 -0.03576 2.18368 D28 -1.19567 0.00137 0.00000 0.02249 0.02267 -1.17300 D29 2.84319 -0.00012 0.00000 0.02307 0.02343 2.86662 D30 0.30351 -0.00036 0.00000 0.00984 0.00978 0.31329 D31 1.57885 0.00240 0.00000 0.03360 0.03356 1.61240 D32 -0.66548 0.00091 0.00000 0.03418 0.03432 -0.63116 D33 3.07802 0.00067 0.00000 0.02096 0.02067 3.09869 D34 1.16929 -0.00015 0.00000 0.00060 0.00093 1.17023 D35 -2.89127 0.00077 0.00000 0.02196 0.02186 -2.86941 D36 -0.32751 0.00019 0.00000 0.00882 0.00900 -0.31851 D37 -1.60570 -0.00124 0.00000 -0.01017 -0.00959 -1.61530 D38 0.61692 -0.00032 0.00000 0.01119 0.01133 0.62825 D39 -3.10251 -0.00090 0.00000 -0.00195 -0.00152 -3.10403 D40 1.89233 -0.00092 0.00000 -0.01641 -0.01682 1.87552 D41 -1.82673 0.00015 0.00000 0.00126 0.00113 -1.82561 D42 0.03391 0.00003 0.00000 0.02773 0.02780 0.06171 D43 -1.86856 -0.00001 0.00000 -0.00925 -0.00878 -1.87734 D44 1.81877 0.00058 0.00000 0.00604 0.00625 1.82503 Item Value Threshold Converged? Maximum Force 0.002471 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.105561 0.001800 NO RMS Displacement 0.033846 0.001200 NO Predicted change in Energy=-5.333233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037903 1.948780 -0.105381 2 1 0 0.063869 2.646659 0.713024 3 6 0 1.224652 1.330056 -0.479320 4 1 0 2.160872 1.757907 -0.166089 5 1 0 1.269216 0.836647 -1.432183 6 6 0 -1.186556 1.392566 -0.457188 7 1 0 -1.282805 0.902454 -1.408662 8 1 0 -2.090552 1.869732 -0.120724 9 6 0 -0.027025 -0.903543 0.292836 10 1 0 -0.046765 -1.602599 -0.524703 11 6 0 -1.217653 -0.289392 0.662949 12 1 0 -1.275029 0.202663 1.615571 13 1 0 -2.148521 -0.724003 0.342687 14 6 0 1.192559 -0.339939 0.646733 15 1 0 1.271743 0.149431 1.600207 16 1 0 2.103135 -0.811489 0.321141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.389613 2.121920 0.000000 4 H 2.132397 2.441340 1.075955 0.000000 5 H 2.124471 3.054654 1.073957 1.801878 0.000000 6 C 1.390123 2.122665 2.412119 3.379865 2.700088 7 H 2.130167 3.058976 2.708110 3.759614 2.552978 8 H 2.129978 2.437270 3.377932 4.253137 3.751697 9 C 2.880719 3.576137 2.674301 3.475748 2.772038 10 H 3.577051 4.427233 3.196720 4.036739 2.916376 11 C 2.678837 3.203935 3.145194 4.036480 3.441229 12 H 2.781078 2.929225 3.450796 4.171153 4.020438 13 H 3.482095 4.048850 4.033999 4.998960 4.155324 14 C 2.671543 3.193447 2.014425 2.449340 2.390005 15 H 2.769305 2.912422 2.391762 2.549028 3.109286 16 H 3.473643 4.033728 2.449221 2.615821 2.546747 6 7 8 9 10 6 C 0.000000 7 H 1.074606 0.000000 8 H 1.076153 1.801906 0.000000 9 C 2.679396 2.780954 3.481412 0.000000 10 H 3.205416 2.929927 4.049364 1.075842 0.000000 11 C 2.021053 2.390882 2.457217 1.389877 2.122736 12 H 2.391658 3.104152 2.541441 2.128576 3.057511 13 H 2.458667 2.542057 2.635445 2.129663 2.437555 14 C 3.143310 3.449002 4.031186 1.389345 2.121908 15 H 3.438239 4.018215 4.150430 2.122445 3.053410 16 H 4.035557 4.170661 4.997120 2.132337 2.442002 11 12 13 14 15 11 C 0.000000 12 H 1.073731 0.000000 13 H 1.076090 1.800536 0.000000 14 C 2.410796 2.705930 3.376798 0.000000 15 H 2.695943 2.547375 3.747326 1.074647 0.000000 16 H 3.378913 3.757133 4.252611 1.075880 1.802939 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 -1.412910 0.011969 -0.277685 2 1 0 -1.805673 0.012932 -1.279299 3 6 0 -0.985786 -1.196328 0.259538 4 1 0 -1.315485 -2.116412 -0.190377 5 1 0 -0.832195 -1.261656 1.320447 6 6 0 -0.965983 1.215706 0.254964 7 1 0 -0.810870 1.291227 1.315631 8 1 0 -1.280017 2.136552 -0.204959 9 6 0 1.413654 -0.015545 0.277583 10 1 0 1.807626 -0.022767 1.278667 11 6 0 0.989716 1.196459 -0.254473 12 1 0 0.837705 1.274546 -1.314517 13 1 0 1.323346 2.110937 0.204211 14 6 0 0.960573 -1.214157 -0.259379 15 1 0 0.807321 -1.272638 -1.321433 16 1 0 1.272657 -2.141342 0.188337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932992 4.0366077 2.4736984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8069602768 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999536 -0.000935 0.001896 0.030374 Ang= -3.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619303538 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001193402 -0.000323381 -0.000328243 2 1 -0.000128983 -0.000095929 0.000013097 3 6 -0.000091594 -0.000587784 0.000287777 4 1 -0.000147187 0.000351099 -0.000127788 5 1 0.000431017 -0.000184613 -0.000207995 6 6 0.000654763 0.000883784 0.000188663 7 1 0.000290416 0.000252908 0.000237611 8 1 0.000009868 -0.000077551 -0.000141742 9 6 -0.001096510 0.000383533 -0.000306039 10 1 -0.000157396 0.000108192 -0.000067208 11 6 0.000392425 -0.001431030 -0.000358481 12 1 0.000225767 0.000246650 0.000280324 13 1 -0.000050271 0.000126367 -0.000013391 14 6 0.000188354 0.000536427 0.000713418 15 1 0.000763980 0.000142058 -0.000335021 16 1 -0.000091247 -0.000330729 0.000165018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431030 RMS 0.000449923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168900 RMS 0.000229359 Search for a saddle point. Step number 24 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 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07776 0.00384 0.01062 0.01089 0.01409 Eigenvalues --- 0.01503 0.01608 0.02052 0.02155 0.02447 Eigenvalues --- 0.02576 0.02745 0.02883 0.03455 0.04013 Eigenvalues --- 0.04360 0.04856 0.05587 0.06186 0.06802 Eigenvalues --- 0.07584 0.08187 0.09068 0.10996 0.13580 Eigenvalues --- 0.13845 0.14058 0.17674 0.20621 0.24086 Eigenvalues --- 0.30072 0.34289 0.37223 0.38642 0.39043 Eigenvalues --- 0.39965 0.40328 0.40403 0.40457 0.44851 Eigenvalues --- 0.46242 0.54898 Eigenvectors required to have negative eigenvalues: R11 R10 R6 A25 R7 1 0.22536 0.21521 -0.21296 0.21290 -0.20996 A16 D40 D22 A9 A10 1 0.20838 -0.19555 -0.19059 0.17286 -0.17184 RFO step: Lambda0=8.800711875D-06 Lambda=-9.82615834D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01414034 RMS(Int)= 0.00018447 Iteration 2 RMS(Cart)= 0.00019175 RMS(Int)= 0.00007649 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00006 0.00000 -0.00007 -0.00007 2.03302 R2 2.62599 0.00044 0.00000 -0.00089 -0.00087 2.62511 R3 2.62695 -0.00117 0.00000 -0.00467 -0.00470 2.62225 R4 2.03326 -0.00003 0.00000 0.00032 0.00032 2.03358 R5 2.02949 0.00014 0.00000 0.00261 0.00263 2.03212 R6 4.51978 -0.00007 0.00000 0.00040 0.00042 4.52020 R7 4.51645 0.00009 0.00000 0.00854 0.00849 4.52495 R8 2.03071 -0.00019 0.00000 -0.00294 -0.00294 2.02777 R9 2.03363 -0.00009 0.00000 -0.00051 -0.00051 2.03312 R10 4.51958 0.00018 0.00000 0.00198 0.00198 4.52156 R11 4.51811 0.00004 0.00000 0.00160 0.00166 4.51977 R12 5.86600 -0.00005 0.00000 0.00511 0.00507 5.87106 R13 2.03305 -0.00002 0.00000 0.00004 0.00004 2.03308 R14 2.62649 -0.00083 0.00000 -0.00175 -0.00177 2.62472 R15 2.62548 0.00078 0.00000 0.00213 0.00216 2.62764 R16 2.02906 0.00042 0.00000 0.00200 0.00199 2.03105 R17 2.03352 0.00000 0.00000 -0.00023 -0.00023 2.03329 R18 2.03079 -0.00019 0.00000 -0.00185 -0.00181 2.02897 R19 2.03312 0.00002 0.00000 0.00070 0.00070 2.03382 A1 2.06338 0.00001 0.00000 -0.00023 -0.00019 2.06319 A2 2.06385 -0.00008 0.00000 -0.00035 -0.00037 2.06348 A3 2.10132 0.00008 0.00000 0.00108 0.00104 2.10236 A4 2.08026 -0.00013 0.00000 -0.00743 -0.00740 2.07287 A5 2.07003 0.00000 0.00000 0.00692 0.00701 2.07704 A6 1.57343 0.00014 0.00000 0.01907 0.01911 1.59254 A7 1.98764 0.00005 0.00000 0.00128 0.00117 1.98882 A8 1.49677 -0.00003 0.00000 -0.01554 -0.01544 1.48133 A9 2.14577 -0.00002 0.00000 -0.00932 -0.00963 2.13614 A10 0.99212 -0.00006 0.00000 0.00660 0.00636 0.99848 A11 2.07769 -0.00025 0.00000 -0.00679 -0.00678 2.07091 A12 2.07531 0.00016 0.00000 0.00320 0.00323 2.07854 A13 1.58312 0.00012 0.00000 -0.00809 -0.00822 1.57490 A14 1.98648 0.00004 0.00000 0.00308 0.00307 1.98956 A15 1.48927 0.00012 0.00000 0.00730 0.00731 1.49657 A16 0.99767 0.00022 0.00000 -0.00118 -0.00129 0.99638 A17 2.06435 -0.00014 0.00000 -0.00387 -0.00385 2.06050 A18 2.06378 0.00004 0.00000 -0.00357 -0.00358 2.06020 A19 2.10005 0.00011 0.00000 0.00849 0.00847 2.10852 A20 1.58368 0.00007 0.00000 -0.01205 -0.01206 1.57162 A21 1.49060 0.00012 0.00000 0.00910 0.00913 1.49972 A22 2.07662 -0.00010 0.00000 -0.00148 -0.00153 2.07509 A23 2.07524 0.00011 0.00000 0.00191 0.00196 2.07720 A24 1.98549 0.00009 0.00000 0.00137 0.00137 1.98685 A25 0.99692 0.00019 0.00000 -0.00109 -0.00116 0.99577 A26 1.57709 -0.00031 0.00000 0.00522 0.00521 1.58230 A27 2.14744 0.00005 0.00000 -0.01268 -0.01293 2.13451 A28 1.49611 0.00010 0.00000 -0.00754 -0.00755 1.48856 A29 2.06623 0.00032 0.00000 0.02184 0.02197 2.08820 A30 2.08066 -0.00016 0.00000 -0.00986 -0.00989 2.07076 A31 1.98857 -0.00011 0.00000 -0.00663 -0.00672 1.98186 A32 0.99072 0.00000 0.00000 0.00995 0.00969 1.00042 D1 -0.31640 -0.00022 0.00000 0.00578 0.00581 -0.31059 D2 -2.87150 -0.00011 0.00000 0.00393 0.00399 -2.86752 D3 1.17105 -0.00018 0.00000 -0.00102 -0.00098 1.17007 D4 -3.10295 -0.00026 0.00000 0.00429 0.00436 -3.09859 D5 0.62513 -0.00014 0.00000 0.00244 0.00253 0.62767 D6 -1.61549 -0.00021 0.00000 -0.00251 -0.00243 -1.61793 D7 2.86934 -0.00012 0.00000 0.00820 0.00826 2.87759 D8 0.31177 -0.00002 0.00000 0.00813 0.00812 0.31990 D9 -1.17269 -0.00022 0.00000 0.00437 0.00446 -1.16823 D10 -0.62739 -0.00007 0.00000 0.00971 0.00975 -0.61765 D11 3.09823 0.00003 0.00000 0.00964 0.00961 3.10784 D12 1.61377 -0.00017 0.00000 0.00589 0.00595 1.61972 D13 -1.87416 -0.00006 0.00000 -0.00283 -0.00283 -1.87699 D14 1.82415 0.00010 0.00000 -0.00162 -0.00167 1.82248 D15 0.06163 0.00012 0.00000 0.02337 0.02326 0.08489 D16 2.04244 -0.00018 0.00000 -0.03281 -0.03283 2.00961 D17 -2.15917 -0.00031 0.00000 -0.04127 -0.04143 -2.20060 D18 -0.13753 -0.00028 0.00000 -0.05249 -0.05245 -0.18999 D19 2.04113 -0.00009 0.00000 -0.02605 -0.02603 2.01509 D20 -0.13766 -0.00028 0.00000 -0.05229 -0.05217 -0.18983 D21 -2.16037 -0.00023 0.00000 -0.03611 -0.03615 -2.19652 D22 1.87414 -0.00001 0.00000 -0.00280 -0.00290 1.87124 D23 -1.82325 -0.00005 0.00000 -0.00248 -0.00251 -1.82576 D24 -2.02378 0.00000 0.00000 -0.01326 -0.01323 -2.03700 D25 2.18337 -0.00014 0.00000 -0.01695 -0.01692 2.16645 D26 -2.02363 -0.00005 0.00000 -0.01593 -0.01590 -2.03953 D27 2.18368 -0.00015 0.00000 -0.01860 -0.01856 2.16512 D28 -1.17300 -0.00027 0.00000 0.00389 0.00386 -1.16914 D29 2.86662 0.00011 0.00000 0.01129 0.01128 2.87790 D30 0.31329 -0.00009 0.00000 0.00755 0.00754 0.32082 D31 1.61240 -0.00022 0.00000 0.00639 0.00634 1.61875 D32 -0.63116 0.00016 0.00000 0.01380 0.01376 -0.61740 D33 3.09869 -0.00004 0.00000 0.01006 0.01002 3.10871 D34 1.17023 -0.00017 0.00000 0.00368 0.00364 1.17387 D35 -2.86941 -0.00017 0.00000 0.00143 0.00141 -2.86800 D36 -0.31851 -0.00012 0.00000 0.00901 0.00901 -0.30949 D37 -1.61530 -0.00018 0.00000 0.00123 0.00122 -1.61408 D38 0.62825 -0.00019 0.00000 -0.00101 -0.00102 0.62724 D39 -3.10403 -0.00013 0.00000 0.00656 0.00659 -3.09744 D40 1.87552 -0.00013 0.00000 -0.00563 -0.00568 1.86984 D41 -1.82561 0.00008 0.00000 -0.00183 -0.00186 -1.82747 D42 0.06171 0.00013 0.00000 0.02326 0.02311 0.08482 D43 -1.87734 0.00024 0.00000 0.00643 0.00652 -1.87082 D44 1.82503 0.00021 0.00000 0.00095 0.00095 1.82598 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.066945 0.001800 NO RMS Displacement 0.014119 0.001200 NO Predicted change in Energy=-4.535432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030877 1.948859 -0.105942 2 1 0 0.048912 2.647074 0.712338 3 6 0 1.222697 1.337316 -0.473801 4 1 0 2.150819 1.773663 -0.147856 5 1 0 1.283200 0.844570 -1.427697 6 6 0 -1.187021 1.388245 -0.463666 7 1 0 -1.266665 0.892898 -1.412202 8 1 0 -2.096632 1.863291 -0.140459 9 6 0 -0.032186 -0.900169 0.295475 10 1 0 -0.059046 -1.596642 -0.524087 11 6 0 -1.219991 -0.284749 0.669022 12 1 0 -1.269736 0.214307 1.619616 13 1 0 -2.153520 -0.718960 0.356454 14 6 0 1.195833 -0.349947 0.645736 15 1 0 1.307169 0.139430 1.594902 16 1 0 2.094334 -0.833256 0.303063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 C 1.389151 2.121359 0.000000 4 H 2.127581 2.433268 1.076126 0.000000 5 H 2.129508 3.058143 1.075350 1.803876 0.000000 6 C 1.387635 2.120181 2.410278 3.374827 2.706831 7 H 2.122495 3.053121 2.697226 3.748802 2.550371 8 H 2.129509 2.438224 3.377235 4.248403 3.757398 9 C 2.877860 3.572575 2.678219 3.480148 2.782746 10 H 3.571206 4.421485 3.202110 4.047717 2.928763 11 C 2.674742 3.194930 3.147040 4.033200 3.455077 12 H 2.770887 2.912102 3.443220 4.154003 4.025025 13 H 3.478888 4.038260 4.039361 4.999483 4.175987 14 C 2.684520 3.209673 2.025078 2.459980 2.394499 15 H 2.792101 2.941158 2.391986 2.533706 3.103853 16 H 3.487879 4.057580 2.464680 2.646232 2.543338 6 7 8 9 10 6 C 0.000000 7 H 1.073048 0.000000 8 H 1.075883 1.802176 0.000000 9 C 2.673346 2.766801 3.476879 0.000000 10 H 3.191478 2.906011 4.033617 1.075861 0.000000 11 C 2.020637 2.391761 2.457201 1.388942 2.119520 12 H 2.392704 3.106833 2.549661 2.127660 3.056267 13 H 2.459071 2.552007 2.630244 2.129932 2.435672 14 C 3.151202 3.441463 4.044360 1.390489 2.120721 15 H 3.466731 4.029270 4.191544 2.136154 3.061145 16 H 4.036116 4.149465 5.003226 2.127586 2.429811 11 12 13 14 15 11 C 0.000000 12 H 1.074784 0.000000 13 H 1.075971 1.802121 0.000000 14 C 2.416816 2.710324 3.382014 0.000000 15 H 2.724651 2.578111 3.774514 1.073686 0.000000 16 H 3.379280 3.761338 4.249727 1.076251 1.798498 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 -1.412657 -0.026479 -0.278059 2 1 0 -1.804453 -0.030678 -1.280002 3 6 0 -0.953785 -1.225440 0.252666 4 1 0 -1.258215 -2.147400 -0.211403 5 1 0 -0.800438 -1.300936 1.314346 6 6 0 -1.001573 1.184350 0.260861 7 1 0 -0.844187 1.249052 1.320331 8 1 0 -1.345741 2.100031 -0.187023 9 6 0 1.410688 0.032163 0.276345 10 1 0 1.800407 0.045174 1.279055 11 6 0 0.950020 1.227202 -0.261082 12 1 0 0.789643 1.291917 -1.321860 13 1 0 1.256805 2.154762 0.189728 14 6 0 1.006992 -1.188927 -0.252267 15 1 0 0.855493 -1.285330 -1.310831 16 1 0 1.352580 -2.093799 0.216872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873437 4.0307369 2.4693583 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6986136296 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.000341 0.000390 -0.015456 Ang= 1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619275773 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001395185 0.000122317 0.000512951 2 1 0.000070398 0.000037232 -0.000017239 3 6 0.000515676 0.000134077 -0.000314508 4 1 0.000195160 -0.000281679 -0.000417719 5 1 -0.000092101 0.000490202 0.000790935 6 6 -0.001021322 -0.000321007 0.000292311 7 1 -0.000613114 -0.000315578 -0.000801885 8 1 -0.000089403 -0.000076952 -0.000070482 9 6 0.001261275 0.000191156 0.001067150 10 1 0.000132080 -0.000135334 0.000091126 11 6 0.000238081 0.000728026 0.000539857 12 1 -0.000026251 -0.000346871 -0.000291301 13 1 0.000019808 0.000116010 -0.000154234 14 6 -0.000741212 -0.000584151 -0.001546718 15 1 -0.001311128 -0.000088786 0.000504067 16 1 0.000066868 0.000331336 -0.000184311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546718 RMS 0.000568137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488197 RMS 0.000336590 Search for a saddle point. Step number 25 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 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07676 0.00568 0.01048 0.01075 0.01333 Eigenvalues --- 0.01530 0.01579 0.01756 0.02134 0.02472 Eigenvalues --- 0.02680 0.03034 0.03128 0.03539 0.04077 Eigenvalues --- 0.04777 0.05565 0.05881 0.06447 0.06889 Eigenvalues --- 0.07784 0.08204 0.09209 0.11015 0.13774 Eigenvalues --- 0.13888 0.14080 0.17854 0.21497 0.24096 Eigenvalues --- 0.30276 0.34290 0.37235 0.38727 0.39045 Eigenvalues --- 0.39966 0.40335 0.40405 0.40462 0.45712 Eigenvalues --- 0.46250 0.54867 Eigenvectors required to have negative eigenvalues: R6 R7 R11 A25 A16 1 -0.21139 -0.20812 0.20704 0.20645 0.20386 R10 D40 A27 A9 A10 1 0.20060 -0.19166 0.18151 0.18066 -0.17966 RFO step: Lambda0=4.543513033D-06 Lambda=-9.88910973D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00874710 RMS(Int)= 0.00007076 Iteration 2 RMS(Cart)= 0.00007192 RMS(Int)= 0.00002608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00001 0.00000 0.00002 0.00002 2.03304 R2 2.62511 -0.00018 0.00000 0.00086 0.00086 2.62598 R3 2.62225 0.00147 0.00000 0.00316 0.00315 2.62540 R4 2.03358 -0.00007 0.00000 -0.00024 -0.00024 2.03334 R5 2.03212 -0.00068 0.00000 -0.00202 -0.00201 2.03011 R6 4.52020 0.00004 0.00000 -0.00009 -0.00008 4.52012 R7 4.52495 -0.00026 0.00000 -0.00387 -0.00389 4.52106 R8 2.02777 0.00049 0.00000 0.00188 0.00187 2.02964 R9 2.03312 0.00002 0.00000 0.00017 0.00017 2.03330 R10 4.52156 -0.00024 0.00000 0.00081 0.00081 4.52236 R11 4.51977 0.00020 0.00000 0.00185 0.00186 4.52164 R12 5.87106 0.00019 0.00000 0.00021 0.00020 5.87126 R13 2.03308 0.00001 0.00000 -0.00001 -0.00001 2.03308 R14 2.62472 0.00018 0.00000 0.00012 0.00011 2.62483 R15 2.62764 -0.00149 0.00000 -0.00228 -0.00227 2.62537 R16 2.03105 -0.00052 0.00000 -0.00104 -0.00105 2.03000 R17 2.03329 -0.00002 0.00000 0.00005 0.00005 2.03334 R18 2.02897 0.00028 0.00000 0.00119 0.00121 2.03018 R19 2.03382 -0.00003 0.00000 -0.00042 -0.00042 2.03340 A1 2.06319 -0.00011 0.00000 -0.00074 -0.00073 2.06247 A2 2.06348 -0.00012 0.00000 -0.00089 -0.00090 2.06258 A3 2.10236 0.00021 0.00000 0.00146 0.00145 2.10381 A4 2.07287 0.00022 0.00000 0.00382 0.00384 2.07671 A5 2.07704 0.00028 0.00000 -0.00169 -0.00167 2.07536 A6 1.59254 -0.00063 0.00000 -0.01319 -0.01317 1.57937 A7 1.98882 -0.00043 0.00000 -0.00246 -0.00250 1.98631 A8 1.48133 0.00038 0.00000 0.01177 0.01181 1.49314 A9 2.13614 0.00021 0.00000 0.00463 0.00453 2.14067 A10 0.99848 0.00003 0.00000 -0.00216 -0.00223 0.99625 A11 2.07091 0.00037 0.00000 0.00457 0.00458 2.07548 A12 2.07854 0.00006 0.00000 -0.00152 -0.00151 2.07703 A13 1.57490 -0.00035 0.00000 0.00352 0.00347 1.57837 A14 1.98956 -0.00027 0.00000 -0.00324 -0.00325 1.98631 A15 1.49657 0.00003 0.00000 -0.00279 -0.00280 1.49378 A16 0.99638 -0.00026 0.00000 0.00011 0.00007 0.99644 A17 2.06050 0.00016 0.00000 0.00284 0.00284 2.06334 A18 2.06020 -0.00003 0.00000 0.00288 0.00287 2.06308 A19 2.10852 -0.00013 0.00000 -0.00594 -0.00595 2.10258 A20 1.57162 0.00021 0.00000 0.00851 0.00851 1.58014 A21 1.49972 -0.00033 0.00000 -0.00746 -0.00745 1.49228 A22 2.07509 -0.00015 0.00000 -0.00132 -0.00134 2.07375 A23 2.07720 0.00009 0.00000 -0.00012 -0.00010 2.07710 A24 1.98685 -0.00003 0.00000 0.00081 0.00080 1.98766 A25 0.99577 -0.00012 0.00000 0.00040 0.00038 0.99614 A26 1.58230 0.00077 0.00000 -0.00214 -0.00215 1.58015 A27 2.13451 -0.00013 0.00000 0.00552 0.00543 2.13994 A28 1.48856 -0.00025 0.00000 0.00370 0.00370 1.49226 A29 2.08820 -0.00069 0.00000 -0.01345 -0.01340 2.07480 A30 2.07076 0.00024 0.00000 0.00611 0.00610 2.07687 A31 1.98186 0.00029 0.00000 0.00537 0.00535 1.98720 A32 1.00042 -0.00006 0.00000 -0.00366 -0.00374 0.99667 D1 -0.31059 0.00011 0.00000 -0.00512 -0.00511 -0.31570 D2 -2.86752 0.00013 0.00000 -0.00370 -0.00368 -2.87120 D3 1.17007 0.00020 0.00000 0.00096 0.00098 1.17106 D4 -3.09859 0.00021 0.00000 -0.00439 -0.00436 -3.10295 D5 0.62767 0.00023 0.00000 -0.00297 -0.00294 0.62473 D6 -1.61793 0.00030 0.00000 0.00170 0.00173 -1.61620 D7 2.87759 0.00019 0.00000 -0.00612 -0.00610 2.87149 D8 0.31990 -0.00001 0.00000 -0.00471 -0.00471 0.31518 D9 -1.16823 0.00016 0.00000 -0.00354 -0.00350 -1.17173 D10 -0.61765 0.00009 0.00000 -0.00683 -0.00681 -0.62446 D11 3.10784 -0.00011 0.00000 -0.00541 -0.00542 3.10242 D12 1.61972 0.00006 0.00000 -0.00424 -0.00422 1.61550 D13 -1.87699 0.00036 0.00000 0.00362 0.00361 -1.87338 D14 1.82248 0.00019 0.00000 0.00297 0.00294 1.82543 D15 0.08489 -0.00012 0.00000 -0.01325 -0.01329 0.07159 D16 2.00961 0.00026 0.00000 0.01957 0.01958 2.02919 D17 -2.20060 0.00053 0.00000 0.02431 0.02425 -2.17635 D18 -0.18999 0.00031 0.00000 0.03003 0.03005 -0.15994 D19 2.01509 0.00001 0.00000 0.01371 0.01372 2.02881 D20 -0.18983 0.00034 0.00000 0.02992 0.02995 -0.15987 D21 -2.19652 0.00018 0.00000 0.01992 0.01991 -2.17661 D22 1.87124 -0.00027 0.00000 0.00142 0.00139 1.87263 D23 -1.82576 0.00001 0.00000 0.00046 0.00045 -1.82531 D24 -2.03700 0.00011 0.00000 0.00684 0.00685 -2.03015 D25 2.16645 0.00002 0.00000 0.00855 0.00856 2.17501 D26 -2.03953 0.00024 0.00000 0.01006 0.01007 -2.02946 D27 2.16512 0.00016 0.00000 0.01058 0.01060 2.17572 D28 -1.16914 0.00027 0.00000 -0.00234 -0.00236 -1.17150 D29 2.87790 -0.00018 0.00000 -0.00703 -0.00704 2.87086 D30 0.32082 0.00000 0.00000 -0.00613 -0.00614 0.31468 D31 1.61875 0.00029 0.00000 -0.00243 -0.00245 1.61630 D32 -0.61740 -0.00016 0.00000 -0.00712 -0.00713 -0.62453 D33 3.10871 0.00002 0.00000 -0.00622 -0.00623 3.10248 D34 1.17387 0.00014 0.00000 -0.00226 -0.00228 1.17159 D35 -2.86800 0.00022 0.00000 -0.00325 -0.00326 -2.87126 D36 -0.30949 0.00001 0.00000 -0.00509 -0.00509 -0.31458 D37 -1.61408 0.00008 0.00000 -0.00217 -0.00218 -1.61626 D38 0.62724 0.00016 0.00000 -0.00316 -0.00316 0.62408 D39 -3.09744 -0.00005 0.00000 -0.00500 -0.00499 -3.10243 D40 1.86984 0.00025 0.00000 0.00407 0.00405 1.87389 D41 -1.82747 0.00012 0.00000 0.00296 0.00295 -1.82452 D42 0.08482 -0.00018 0.00000 -0.01324 -0.01328 0.07154 D43 -1.87082 -0.00056 0.00000 -0.00264 -0.00262 -1.87344 D44 1.82598 -0.00036 0.00000 -0.00153 -0.00153 1.82445 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.044762 0.001800 NO RMS Displacement 0.008762 0.001200 NO Predicted change in Energy=-4.744649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034932 1.948120 -0.106184 2 1 0 0.057580 2.645700 0.712536 3 6 0 1.224683 1.333693 -0.477642 4 1 0 2.156806 1.767208 -0.159864 5 1 0 1.278654 0.839345 -1.429902 6 6 0 -1.187690 1.391045 -0.459773 7 1 0 -1.279104 0.900012 -1.410611 8 1 0 -2.093586 1.867624 -0.128191 9 6 0 -0.029230 -0.902916 0.293475 10 1 0 -0.051960 -1.601150 -0.524708 11 6 0 -1.217887 -0.288052 0.665442 12 1 0 -1.269270 0.206174 1.617845 13 1 0 -2.150649 -0.720555 0.348165 14 6 0 1.193098 -0.345172 0.646966 15 1 0 1.283482 0.146356 1.597969 16 1 0 2.099187 -0.821503 0.315374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.389608 2.121325 0.000000 4 H 2.130249 2.437126 1.075998 0.000000 5 H 2.128018 3.056793 1.074286 1.801410 0.000000 6 C 1.389303 2.121123 2.413121 3.378920 2.707097 7 H 2.127617 3.056453 2.706928 3.757909 2.558550 8 H 2.130153 2.437158 3.379069 4.251696 3.758166 9 C 2.879627 3.574329 2.677562 3.480493 2.777780 10 H 3.574917 4.424761 3.200834 4.044453 2.923342 11 C 2.676832 3.199365 3.146879 4.036555 3.448798 12 H 2.776256 2.920857 3.447052 4.163541 4.022634 13 H 3.479227 4.042365 4.036676 5.000123 4.165925 14 C 2.677270 3.199847 2.020972 2.458019 2.392443 15 H 2.776575 2.921224 2.391943 2.545552 3.106165 16 H 3.479896 4.043192 2.457337 2.632603 2.545129 6 7 8 9 10 6 C 0.000000 7 H 1.074040 0.000000 8 H 1.075975 1.801181 0.000000 9 C 2.677997 2.777884 3.480697 0.000000 10 H 3.201145 2.923443 4.044484 1.075858 0.000000 11 C 2.021482 2.392748 2.458382 1.389000 2.121336 12 H 2.393131 3.106937 2.547265 2.126437 3.055945 13 H 2.457419 2.545411 2.632269 2.129945 2.437591 14 C 3.147614 3.449042 4.037279 1.389288 2.121432 15 H 3.448224 4.023233 4.164971 2.127415 3.056623 16 H 4.037300 4.165992 5.000750 2.130087 2.437422 11 12 13 14 15 11 C 0.000000 12 H 1.074231 0.000000 13 H 1.075997 1.802149 0.000000 14 C 2.411732 2.703672 3.377993 0.000000 15 H 2.704656 2.553530 3.755902 1.074326 0.000000 16 H 3.377884 3.754871 4.251162 1.076031 1.801993 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 -1.412605 -0.004435 -0.277508 2 1 0 -1.804240 -0.005724 -1.279533 3 6 0 -0.973272 -1.209684 0.256693 4 1 0 -1.294329 -2.129955 -0.199155 5 1 0 -0.818611 -1.281984 1.317327 6 6 0 -0.981715 1.203422 0.256887 7 1 0 -0.827316 1.276552 1.317253 8 1 0 -1.308545 2.121717 -0.198784 9 6 0 1.412948 0.004748 0.277843 10 1 0 1.805378 0.006110 1.279575 11 6 0 0.973351 1.208916 -0.256998 12 1 0 0.818809 1.278627 -1.317766 13 1 0 1.293626 2.129851 0.198054 14 6 0 0.981399 -1.202802 -0.256674 15 1 0 0.826604 -1.274891 -1.317343 16 1 0 1.307988 -2.121287 0.198923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905000 4.0316207 2.4708352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7349919445 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000196 -0.000126 0.008878 Ang= -1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619321556 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094501 -0.000159765 -0.000171992 2 1 0.000000811 0.000018304 -0.000002098 3 6 -0.000246198 -0.000039895 0.000073597 4 1 0.000000047 -0.000024747 0.000025094 5 1 -0.000070991 0.000057618 0.000013639 6 6 0.000217216 0.000078462 0.000170724 7 1 0.000059160 -0.000068715 -0.000123983 8 1 -0.000002208 -0.000012829 0.000049480 9 6 0.000087538 0.000052424 -0.000079241 10 1 0.000003252 0.000033707 -0.000006846 11 6 -0.000125409 -0.000059953 0.000031878 12 1 -0.000149380 0.000037034 -0.000036030 13 1 -0.000019456 0.000024936 0.000094488 14 6 0.000117183 0.000151767 -0.000091691 15 1 0.000031449 -0.000114865 -0.000036222 16 1 0.000002484 0.000026517 0.000089203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246198 RMS 0.000090479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247963 RMS 0.000058044 Search for a saddle point. Step number 26 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 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07930 0.00457 0.01036 0.01111 0.01371 Eigenvalues --- 0.01539 0.01590 0.01776 0.02175 0.02459 Eigenvalues --- 0.02678 0.03060 0.03248 0.03498 0.04049 Eigenvalues --- 0.04811 0.05577 0.06072 0.06575 0.07184 Eigenvalues --- 0.07883 0.08251 0.09241 0.10913 0.13811 Eigenvalues --- 0.13885 0.14075 0.17882 0.21539 0.24134 Eigenvalues --- 0.30306 0.34419 0.37275 0.38747 0.39045 Eigenvalues --- 0.39965 0.40336 0.40407 0.40461 0.45928 Eigenvalues --- 0.46252 0.54932 Eigenvectors required to have negative eigenvalues: R11 R10 R7 R6 A25 1 0.23241 0.22529 -0.21012 -0.20819 0.20300 A16 D40 D22 A27 A9 1 0.19996 -0.19233 -0.18031 0.17722 0.17546 RFO step: Lambda0=7.979766905D-08 Lambda=-4.01577245D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202555 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00002 0.00002 2.03307 R2 2.62598 -0.00025 0.00000 -0.00121 -0.00121 2.62477 R3 2.62540 -0.00016 0.00000 -0.00009 -0.00009 2.62531 R4 2.03334 0.00000 0.00000 -0.00004 -0.00004 2.03330 R5 2.03011 -0.00004 0.00000 -0.00040 -0.00040 2.02971 R6 4.52012 -0.00003 0.00000 0.00143 0.00143 4.52154 R7 4.52106 -0.00006 0.00000 -0.00013 -0.00013 4.52093 R8 2.02964 0.00011 0.00000 0.00080 0.00080 2.03044 R9 2.03330 0.00001 0.00000 -0.00001 -0.00001 2.03329 R10 4.52236 -0.00003 0.00000 -0.00395 -0.00395 4.51841 R11 4.52164 -0.00002 0.00000 0.00073 0.00074 4.52237 R12 5.87126 0.00003 0.00000 0.00002 0.00002 5.87128 R13 2.03308 -0.00002 0.00000 -0.00003 -0.00003 2.03305 R14 2.62483 0.00012 0.00000 0.00116 0.00116 2.62599 R15 2.62537 0.00004 0.00000 0.00012 0.00012 2.62549 R16 2.03000 -0.00003 0.00000 -0.00009 -0.00009 2.02992 R17 2.03334 -0.00002 0.00000 0.00002 0.00002 2.03336 R18 2.03018 -0.00009 0.00000 0.00007 0.00007 2.03025 R19 2.03340 -0.00004 0.00000 -0.00013 -0.00013 2.03328 A1 2.06247 0.00002 0.00000 0.00106 0.00106 2.06353 A2 2.06258 0.00000 0.00000 0.00071 0.00071 2.06329 A3 2.10381 -0.00001 0.00000 -0.00185 -0.00185 2.10196 A4 2.07671 0.00001 0.00000 0.00121 0.00121 2.07792 A5 2.07536 -0.00006 0.00000 -0.00158 -0.00158 2.07378 A6 1.57937 0.00007 0.00000 -0.00121 -0.00121 1.57816 A7 1.98631 0.00002 0.00000 0.00013 0.00013 1.98644 A8 1.49314 -0.00004 0.00000 0.00144 0.00144 1.49459 A9 2.14067 0.00003 0.00000 0.00083 0.00083 2.14150 A10 0.99625 -0.00005 0.00000 -0.00064 -0.00064 0.99561 A11 2.07548 -0.00007 0.00000 -0.00307 -0.00307 2.07241 A12 2.07703 0.00002 0.00000 0.00022 0.00022 2.07725 A13 1.57837 0.00011 0.00000 0.00347 0.00347 1.58184 A14 1.98631 0.00004 0.00000 0.00060 0.00060 1.98691 A15 1.49378 -0.00008 0.00000 -0.00180 -0.00180 1.49198 A16 0.99644 -0.00002 0.00000 -0.00211 -0.00211 0.99433 A17 2.06334 -0.00004 0.00000 -0.00078 -0.00078 2.06256 A18 2.06308 -0.00003 0.00000 -0.00024 -0.00024 2.06284 A19 2.10258 0.00007 0.00000 0.00093 0.00093 2.10351 A20 1.58014 -0.00015 0.00000 -0.00166 -0.00165 1.57848 A21 1.49228 0.00005 0.00000 0.00096 0.00096 1.49324 A22 2.07375 0.00008 0.00000 0.00258 0.00258 2.07634 A23 2.07710 0.00006 0.00000 0.00007 0.00007 2.07717 A24 1.98766 -0.00011 0.00000 -0.00206 -0.00206 1.98560 A25 0.99614 -0.00002 0.00000 -0.00008 -0.00008 0.99606 A26 1.58015 -0.00008 0.00000 -0.00231 -0.00231 1.57784 A27 2.13994 0.00008 0.00000 0.00169 0.00169 2.14163 A28 1.49226 0.00004 0.00000 0.00226 0.00226 1.49452 A29 2.07480 0.00001 0.00000 -0.00049 -0.00048 2.07431 A30 2.07687 0.00004 0.00000 0.00077 0.00077 2.07764 A31 1.98720 -0.00007 0.00000 -0.00094 -0.00094 1.98627 A32 0.99667 -0.00007 0.00000 -0.00130 -0.00130 0.99537 D1 -0.31570 0.00001 0.00000 -0.00086 -0.00086 -0.31656 D2 -2.87120 0.00006 0.00000 -0.00047 -0.00047 -2.87167 D3 1.17106 0.00000 0.00000 0.00007 0.00007 1.17113 D4 -3.10295 -0.00002 0.00000 -0.00076 -0.00076 -3.10371 D5 0.62473 0.00004 0.00000 -0.00037 -0.00036 0.62436 D6 -1.61620 -0.00002 0.00000 0.00018 0.00018 -1.61602 D7 2.87149 0.00000 0.00000 -0.00274 -0.00274 2.86875 D8 0.31518 0.00001 0.00000 0.00119 0.00119 0.31637 D9 -1.17173 0.00004 0.00000 0.00133 0.00133 -1.17040 D10 -0.62446 0.00003 0.00000 -0.00278 -0.00277 -0.62723 D11 3.10242 0.00004 0.00000 0.00115 0.00115 3.10357 D12 1.61550 0.00007 0.00000 0.00129 0.00129 1.61679 D13 -1.87338 -0.00009 0.00000 0.00033 0.00033 -1.87304 D14 1.82543 -0.00003 0.00000 0.00032 0.00032 1.82574 D15 0.07159 -0.00001 0.00000 -0.00215 -0.00215 0.06944 D16 2.02919 0.00001 0.00000 0.00220 0.00220 2.03139 D17 -2.17635 0.00001 0.00000 0.00347 0.00347 -2.17288 D18 -0.15994 0.00001 0.00000 0.00478 0.00478 -0.15515 D19 2.02881 0.00000 0.00000 0.00305 0.00305 2.03186 D20 -0.15987 0.00001 0.00000 0.00471 0.00471 -0.15516 D21 -2.17661 0.00005 0.00000 0.00395 0.00394 -2.17267 D22 1.87263 0.00007 0.00000 0.00335 0.00334 1.87597 D23 -1.82531 0.00006 0.00000 -0.00043 -0.00043 -1.82574 D24 -2.03015 0.00005 0.00000 0.00206 0.00206 -2.02809 D25 2.17501 0.00004 0.00000 0.00207 0.00207 2.17708 D26 -2.02946 0.00004 0.00000 0.00000 0.00001 -2.02946 D27 2.17572 -0.00003 0.00000 -0.00017 -0.00017 2.17555 D28 -1.17150 0.00002 0.00000 -0.00060 -0.00060 -1.17210 D29 2.87086 0.00002 0.00000 -0.00001 -0.00001 2.87085 D30 0.31468 0.00000 0.00000 -0.00043 -0.00043 0.31426 D31 1.61630 0.00001 0.00000 -0.00095 -0.00095 1.61534 D32 -0.62453 0.00001 0.00000 -0.00036 -0.00036 -0.62490 D33 3.10248 -0.00001 0.00000 -0.00078 -0.00078 3.10170 D34 1.17159 -0.00002 0.00000 -0.00091 -0.00091 1.17068 D35 -2.87126 0.00003 0.00000 -0.00069 -0.00069 -2.87195 D36 -0.31458 -0.00001 0.00000 -0.00219 -0.00218 -0.31677 D37 -1.61626 -0.00001 0.00000 -0.00045 -0.00045 -1.61670 D38 0.62408 0.00004 0.00000 -0.00023 -0.00023 0.62385 D39 -3.10243 0.00000 0.00000 -0.00173 -0.00173 -3.10416 D40 1.87389 -0.00012 0.00000 -0.00125 -0.00125 1.87264 D41 -1.82452 -0.00005 0.00000 -0.00027 -0.00027 -1.82479 D42 0.07154 0.00000 0.00000 -0.00210 -0.00210 0.06944 D43 -1.87344 0.00003 0.00000 0.00027 0.00028 -1.87317 D44 1.82445 0.00004 0.00000 0.00115 0.00115 1.82560 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008915 0.001800 NO RMS Displacement 0.002026 0.001200 NO Predicted change in Energy=-1.969314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035842 1.948122 -0.105317 2 1 0 0.059187 2.646057 0.713097 3 6 0 1.224037 1.333157 -0.478475 4 1 0 2.157612 1.765656 -0.163666 5 1 0 1.274337 0.838708 -1.430645 6 6 0 -1.186459 1.389750 -0.457780 7 1 0 -1.275706 0.901067 -1.410511 8 1 0 -2.092706 1.865979 -0.126676 9 6 0 -0.028783 -0.901976 0.293442 10 1 0 -0.051089 -1.599349 -0.525468 11 6 0 -1.218828 -0.288368 0.665329 12 1 0 -1.273988 0.205605 1.617600 13 1 0 -2.150979 -0.721242 0.346724 14 6 0 1.193420 -0.344056 0.647331 15 1 0 1.283071 0.147012 1.598682 16 1 0 2.100075 -0.820194 0.317231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.388970 2.121421 0.000000 4 H 2.130401 2.438690 1.075975 0.000000 5 H 2.126302 3.055933 1.074075 1.801290 0.000000 6 C 1.389255 2.121531 2.411249 3.377961 2.702893 7 H 2.126032 3.055592 2.702612 3.753640 2.550885 8 H 2.130240 2.438111 3.377639 4.251663 3.754011 9 C 2.878584 3.573848 2.676048 3.479300 2.774992 10 H 3.573323 4.423763 3.198085 4.041351 2.918942 11 C 2.677682 3.201009 3.147256 4.038142 3.446633 12 H 2.778573 2.924259 3.450367 4.169238 4.023255 13 H 3.480235 4.044474 4.036365 5.000912 4.162364 14 C 2.675919 3.198685 2.020252 2.457288 2.392376 15 H 2.775462 2.920168 2.392698 2.547685 3.107305 16 H 3.478962 4.041884 2.457134 2.630815 2.547326 6 7 8 9 10 6 C 0.000000 7 H 1.074464 0.000000 8 H 1.075968 1.801881 0.000000 9 C 2.675174 2.776552 3.478197 0.000000 10 H 3.198181 2.921484 4.041749 1.075844 0.000000 11 C 2.019530 2.393137 2.456043 1.389612 2.121387 12 H 2.391038 3.106949 2.543550 2.128536 3.057136 13 H 2.456382 2.546736 2.630820 2.130545 2.437485 14 C 3.145023 3.446973 4.035091 1.389349 2.121325 15 H 3.445578 4.021341 4.162641 2.127202 3.056431 16 H 4.035566 4.164580 4.999199 2.130561 2.438182 11 12 13 14 15 11 C 0.000000 12 H 1.074185 0.000000 13 H 1.076009 1.800912 0.000000 14 C 2.412957 2.707702 3.378999 0.000000 15 H 2.705587 2.557800 3.756855 1.074363 0.000000 16 H 3.379220 3.758660 4.252308 1.075963 1.801416 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 -1.412366 0.013388 -0.278139 2 1 0 -1.804416 0.016944 -1.280009 3 6 0 -0.988845 -1.196192 0.257381 4 1 0 -1.321953 -2.113498 -0.195733 5 1 0 -0.834934 -1.267276 1.317992 6 6 0 -0.964146 1.214930 0.256112 7 1 0 -0.811733 1.283504 1.317499 8 1 0 -1.278745 2.137945 -0.198616 9 6 0 1.411887 -0.014116 0.277817 10 1 0 1.803213 -0.018694 1.279955 11 6 0 0.989286 1.197262 -0.256031 12 1 0 0.836002 1.273188 -1.316508 13 1 0 1.321464 2.113115 0.200770 14 6 0 0.964563 -1.215567 -0.257633 15 1 0 0.809434 -1.284473 -1.318502 16 1 0 1.279393 -2.138983 0.196111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911807 4.0351636 2.4725223 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7797255313 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000148 0.000024 0.006569 Ang= -0.75 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619320239 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041042 0.000140032 0.000244503 2 1 0.000029384 -0.000028560 0.000015472 3 6 0.000156675 0.000139703 -0.000032551 4 1 -0.000012271 0.000004229 0.000058855 5 1 0.000082267 -0.000112545 -0.000093503 6 6 -0.000163439 0.000044218 -0.000333136 7 1 -0.000182512 -0.000072811 0.000200642 8 1 -0.000024864 0.000013154 -0.000033011 9 6 -0.000000460 -0.000041418 0.000275679 10 1 -0.000004347 -0.000002811 0.000004904 11 6 0.000165171 0.000187044 -0.000344365 12 1 0.000183019 -0.000065893 0.000086576 13 1 0.000046396 -0.000069084 -0.000033162 14 6 -0.000221699 -0.000107347 0.000152554 15 1 0.000011748 -0.000006753 -0.000094313 16 1 -0.000024024 -0.000021157 -0.000075145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344365 RMS 0.000128452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227260 RMS 0.000075445 Search for a saddle point. Step number 27 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 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08224 -0.00360 0.01068 0.01307 0.01423 Eigenvalues --- 0.01554 0.01585 0.01747 0.02249 0.02535 Eigenvalues --- 0.02688 0.03113 0.03318 0.03957 0.04487 Eigenvalues --- 0.04894 0.05582 0.06500 0.06607 0.07437 Eigenvalues --- 0.08170 0.09159 0.09290 0.10843 0.13830 Eigenvalues --- 0.14035 0.14213 0.17933 0.21799 0.24165 Eigenvalues --- 0.30347 0.34495 0.37347 0.38787 0.39046 Eigenvalues --- 0.39965 0.40337 0.40409 0.40460 0.46234 Eigenvalues --- 0.46727 0.54958 Eigenvectors required to have negative eigenvalues: R10 R11 R6 R7 A16 1 -0.24326 -0.22752 0.21155 0.21074 -0.20388 A25 D22 D40 A27 A10 1 -0.19690 0.18961 0.18870 -0.17225 0.17153 RFO step: Lambda0=1.118387228D-07 Lambda=-3.59532630D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09155472 RMS(Int)= 0.01147468 Iteration 2 RMS(Cart)= 0.00989341 RMS(Int)= 0.00258875 Iteration 3 RMS(Cart)= 0.00009786 RMS(Int)= 0.00258645 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00258645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00062 -0.00062 2.03245 R2 2.62477 0.00019 0.00000 0.01572 0.01675 2.64152 R3 2.62531 0.00021 0.00000 0.01060 0.00992 2.63523 R4 2.03330 0.00001 0.00000 -0.00191 -0.00191 2.03139 R5 2.02971 0.00012 0.00000 0.01600 0.01662 2.04633 R6 4.52154 -0.00002 0.00000 0.02211 0.02148 4.54302 R7 4.52093 0.00009 0.00000 0.00014 -0.00049 4.52045 R8 2.03044 -0.00006 0.00000 -0.00936 -0.00983 2.02061 R9 2.03329 0.00002 0.00000 0.00295 0.00295 2.03624 R10 4.51841 0.00005 0.00000 -0.01528 -0.01449 4.50392 R11 4.52237 -0.00004 0.00000 -0.02269 -0.02193 4.50044 R12 5.87128 -0.00004 0.00000 -0.04383 -0.04424 5.82704 R13 2.03305 0.00000 0.00000 -0.00033 -0.00033 2.03272 R14 2.62599 -0.00019 0.00000 -0.00931 -0.01015 2.61584 R15 2.62549 -0.00018 0.00000 0.00026 0.00114 2.62663 R16 2.02992 0.00006 0.00000 0.01095 0.00964 2.03955 R17 2.03336 0.00000 0.00000 0.00003 0.00003 2.03339 R18 2.03025 -0.00004 0.00000 -0.01370 -0.01246 2.01779 R19 2.03328 0.00001 0.00000 -0.00192 -0.00192 2.03135 A1 2.06353 -0.00005 0.00000 0.00204 0.00310 2.06663 A2 2.06329 0.00003 0.00000 0.00480 0.00461 2.06790 A3 2.10196 0.00001 0.00000 -0.00350 -0.00492 2.09704 A4 2.07792 -0.00003 0.00000 0.02452 0.02548 2.10340 A5 2.07378 0.00006 0.00000 -0.04218 -0.04026 2.03353 A6 1.57816 -0.00004 0.00000 -0.10791 -0.10996 1.46820 A7 1.98644 0.00002 0.00000 0.03662 0.03401 2.02045 A8 1.49459 0.00000 0.00000 0.07547 0.07752 1.57210 A9 2.14150 -0.00007 0.00000 0.01888 0.00867 2.15017 A10 0.99561 0.00004 0.00000 -0.01234 -0.01893 0.97668 A11 2.07241 0.00018 0.00000 0.04465 0.04535 2.11776 A12 2.07725 -0.00004 0.00000 -0.01535 -0.01421 2.06304 A13 1.58184 -0.00019 0.00000 0.02310 0.01983 1.60167 A14 1.98691 -0.00008 0.00000 -0.03355 -0.03400 1.95291 A15 1.49198 0.00010 0.00000 -0.00930 -0.00891 1.48307 A16 0.99433 0.00005 0.00000 0.01222 0.00843 1.00276 A17 2.06256 0.00001 0.00000 0.01224 0.01254 2.07510 A18 2.06284 0.00005 0.00000 0.01621 0.01714 2.07998 A19 2.10351 -0.00005 0.00000 -0.02921 -0.03101 2.07249 A20 1.57848 0.00023 0.00000 0.10940 0.10699 1.68547 A21 1.49324 -0.00007 0.00000 -0.04582 -0.04461 1.44863 A22 2.07634 -0.00014 0.00000 -0.03545 -0.03585 2.04049 A23 2.07717 -0.00004 0.00000 0.00050 0.00187 2.07904 A24 1.98560 0.00010 0.00000 0.01030 0.00934 1.99494 A25 0.99606 0.00001 0.00000 0.01007 0.00613 1.00219 A26 1.57784 0.00009 0.00000 -0.11249 -0.11578 1.46206 A27 2.14163 -0.00005 0.00000 0.05205 0.04249 2.18412 A28 1.49452 -0.00003 0.00000 0.12807 0.12987 1.62439 A29 2.07431 -0.00003 0.00000 -0.04693 -0.04374 2.03057 A30 2.07764 -0.00003 0.00000 0.02192 0.02358 2.10122 A31 1.98627 0.00005 0.00000 -0.00022 -0.00484 1.98143 A32 0.99537 0.00008 0.00000 -0.02374 -0.03072 0.96464 D1 -0.31656 0.00002 0.00000 -0.05942 -0.05784 -0.37440 D2 -2.87167 -0.00008 0.00000 -0.10606 -0.10464 -2.97631 D3 1.17113 0.00000 0.00000 -0.03408 -0.03393 1.13720 D4 -3.10371 0.00005 0.00000 -0.07093 -0.06767 3.11181 D5 0.62436 -0.00005 0.00000 -0.11758 -0.11447 0.50990 D6 -1.61602 0.00003 0.00000 -0.04559 -0.04376 -1.65978 D7 2.86875 0.00006 0.00000 -0.05115 -0.04934 2.81941 D8 0.31637 -0.00003 0.00000 -0.03245 -0.03258 0.28380 D9 -1.17040 -0.00003 0.00000 -0.03519 -0.03360 -1.20401 D10 -0.62723 0.00002 0.00000 -0.04019 -0.03981 -0.66704 D11 3.10357 -0.00007 0.00000 -0.02148 -0.02304 3.08053 D12 1.61679 -0.00008 0.00000 -0.02423 -0.02407 1.59273 D13 -1.87304 0.00007 0.00000 0.04570 0.04895 -1.82409 D14 1.82574 -0.00001 0.00000 0.00354 0.00562 1.83137 D15 0.06944 0.00001 0.00000 -0.13362 -0.13197 -0.06252 D16 2.03139 0.00000 0.00000 0.16779 0.16907 2.20046 D17 -2.17288 -0.00003 0.00000 0.19881 0.19653 -1.97636 D18 -0.15515 -0.00002 0.00000 0.29826 0.29677 0.14161 D19 2.03186 -0.00002 0.00000 0.17054 0.17159 2.20345 D20 -0.15516 -0.00002 0.00000 0.29535 0.29963 0.14446 D21 -2.17267 -0.00006 0.00000 0.19752 0.19170 -1.98096 D22 1.87597 -0.00015 0.00000 -0.00520 -0.00874 1.86723 D23 -1.82574 -0.00005 0.00000 -0.01879 -0.02019 -1.84593 D24 -2.02809 -0.00006 0.00000 0.07778 0.07986 -1.94823 D25 2.17708 -0.00004 0.00000 0.09485 0.09559 2.27267 D26 -2.02946 0.00002 0.00000 0.11398 0.11527 -1.91419 D27 2.17555 0.00007 0.00000 0.12116 0.12268 2.29823 D28 -1.17210 0.00003 0.00000 -0.01253 -0.01251 -1.18461 D29 2.87085 -0.00003 0.00000 -0.04615 -0.04427 2.82658 D30 0.31426 0.00007 0.00000 -0.00415 -0.00441 0.30985 D31 1.61534 0.00003 0.00000 -0.01144 -0.01305 1.60229 D32 -0.62490 -0.00003 0.00000 -0.04507 -0.04481 -0.66970 D33 3.10170 0.00008 0.00000 -0.00307 -0.00495 3.09675 D34 1.17068 0.00004 0.00000 -0.02488 -0.02504 1.14564 D35 -2.87195 0.00002 0.00000 -0.06165 -0.06119 -2.93314 D36 -0.31677 0.00002 0.00000 -0.10798 -0.10683 -0.42360 D37 -1.61670 0.00004 0.00000 -0.02518 -0.02355 -1.64025 D38 0.62385 0.00002 0.00000 -0.06195 -0.05970 0.56414 D39 -3.10416 0.00002 0.00000 -0.10828 -0.10535 3.07368 D40 1.87264 0.00018 0.00000 0.04359 0.04010 1.91274 D41 -1.82479 0.00004 0.00000 0.00156 0.00067 -1.82412 D42 0.06944 0.00001 0.00000 -0.13060 -0.13487 -0.06543 D43 -1.87317 -0.00004 0.00000 0.03182 0.03512 -1.83804 D44 1.82560 -0.00001 0.00000 0.06762 0.06731 1.89291 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.376201 0.001800 NO RMS Displacement 0.095311 0.001200 NO Predicted change in Energy=-1.015996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060141 1.937617 -0.091183 2 1 0 0.140429 2.614563 0.740714 3 6 0 1.214991 1.284029 -0.530587 4 1 0 2.187348 1.682682 -0.304434 5 1 0 1.135807 0.735876 -1.461105 6 6 0 -1.197910 1.433192 -0.419064 7 1 0 -1.392536 1.005511 -1.379548 8 1 0 -2.065972 1.928641 -0.016483 9 6 0 0.016003 -0.901064 0.270664 10 1 0 0.054088 -1.595009 -0.550342 11 6 0 -1.194748 -0.313018 0.593787 12 1 0 -1.276443 0.129674 1.574709 13 1 0 -2.105566 -0.756196 0.230704 14 6 0 1.190070 -0.292147 0.698165 15 1 0 1.141687 0.229473 1.628595 16 1 0 2.141656 -0.757893 0.516308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075525 0.000000 3 C 1.397831 2.131011 0.000000 4 H 2.153016 2.480043 1.074964 0.000000 5 H 2.116111 3.060760 1.082870 1.827586 0.000000 6 C 1.394504 2.128820 2.420078 3.396374 2.649214 7 H 2.153829 3.071570 2.756357 3.798685 2.543987 8 H 2.127444 2.431469 3.382979 4.270146 3.709584 9 C 2.861991 3.549093 2.618054 3.423628 2.632976 10 H 3.562346 4.403950 3.104343 3.918486 2.726285 11 C 2.666325 3.221027 3.101873 4.028424 3.279367 12 H 2.798269 2.979555 3.460065 4.235666 3.924615 13 H 3.471386 4.082476 3.970916 4.966247 3.949050 14 C 2.621384 3.090714 1.998694 2.428933 2.392117 15 H 2.654267 2.734868 2.404065 2.634734 3.130931 16 H 3.459411 3.927942 2.474700 2.575289 2.674554 6 7 8 9 10 6 C 0.000000 7 H 1.069261 0.000000 8 H 1.077531 1.778660 0.000000 9 C 2.719937 2.888288 3.524812 0.000000 10 H 3.279441 3.089176 4.146778 1.075667 0.000000 11 C 2.018694 2.381531 2.481229 1.384241 2.124176 12 H 2.383371 3.083537 2.528147 2.105557 3.043137 13 H 2.457530 2.490970 2.696482 2.126884 2.444942 14 C 3.150784 3.559587 4.005550 1.389954 2.132294 15 H 3.334001 4.009171 3.985289 2.095056 3.042923 16 H 4.102252 4.381139 5.020504 2.144584 2.489266 11 12 13 14 15 11 C 0.000000 12 H 1.079286 0.000000 13 H 1.076023 1.810679 0.000000 14 C 2.387192 2.651405 3.360815 0.000000 15 H 2.612289 2.420789 3.670190 1.067768 0.000000 16 H 3.366824 3.686650 4.256814 1.074945 1.792209 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 -1.334702 -0.411316 -0.287111 2 1 0 -1.673724 -0.579342 -1.293881 3 6 0 -0.571659 -1.405319 0.332288 4 1 0 -0.611047 -2.421056 -0.017392 5 1 0 -0.380674 -1.278967 1.390667 6 6 0 -1.305083 0.896858 0.195015 7 1 0 -1.263714 1.102307 1.243537 8 1 0 -1.859981 1.649574 -0.340318 9 6 0 1.359944 0.361403 0.289761 10 1 0 1.748877 0.420355 1.290918 11 6 0 0.606020 1.414868 -0.198022 12 1 0 0.484935 1.474268 -1.268848 13 1 0 0.659655 2.369686 0.295204 14 6 0 1.243813 -0.882317 -0.319868 15 1 0 1.043643 -0.879048 -1.368701 16 1 0 1.862027 -1.702845 -0.003557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6158533 4.0681889 2.5066854 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4244648692 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989278 0.003357 -0.000077 -0.146007 Ang= 16.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724691. 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(RHF) = -231.616238160 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579016 0.000223997 -0.009502665 2 1 -0.000277624 0.000263824 -0.000480904 3 6 -0.008928749 -0.004458142 0.002081542 4 1 -0.000574580 0.001225027 -0.001230242 5 1 0.005761300 0.005314145 0.004193938 6 6 0.004548672 0.006304824 0.006108985 7 1 0.005023061 -0.002308303 -0.004119902 8 1 0.000785048 -0.001260381 0.002306378 9 6 -0.001520309 -0.003210756 -0.002871436 10 1 0.000900962 -0.000201872 0.000356347 11 6 -0.005085299 -0.002834815 0.008879824 12 1 -0.002780721 -0.000108457 -0.003908914 13 1 -0.000364256 0.000557653 0.000614794 14 6 -0.000334526 -0.003861114 -0.003096281 15 1 0.003039568 0.003648564 0.004403622 16 1 0.000386471 0.000705806 -0.003735086 ------------------------------------------------------------------- Cartesian Forces: Max 0.009502665 RMS 0.003735430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005971070 RMS 0.002097898 Search for a saddle point. Step number 28 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 23 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08258 0.00472 0.01115 0.01327 0.01489 Eigenvalues --- 0.01556 0.01600 0.01749 0.02259 0.02557 Eigenvalues --- 0.02692 0.03129 0.03317 0.04017 0.04753 Eigenvalues --- 0.05110 0.05591 0.06422 0.06685 0.07346 Eigenvalues --- 0.08257 0.09115 0.09503 0.10895 0.13789 Eigenvalues --- 0.14076 0.14253 0.18127 0.21591 0.24162 Eigenvalues --- 0.30268 0.34485 0.37276 0.38799 0.39044 Eigenvalues --- 0.39966 0.40337 0.40409 0.40462 0.46223 Eigenvalues --- 0.47013 0.54919 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R6 D22 1 0.23739 0.23109 -0.20878 -0.20818 -0.19998 A16 A25 D40 A27 A32 1 0.19864 0.19420 -0.18509 0.18226 -0.18031 RFO step: Lambda0=9.040789731D-05 Lambda=-4.87103268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05768128 RMS(Int)= 0.00251993 Iteration 2 RMS(Cart)= 0.00264189 RMS(Int)= 0.00094345 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00094344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03245 -0.00023 0.00000 0.00035 0.00035 2.03279 R2 2.64152 -0.00475 0.00000 -0.01594 -0.01563 2.62589 R3 2.63523 -0.00597 0.00000 -0.00883 -0.00890 2.62633 R4 2.03139 -0.00032 0.00000 0.00067 0.00067 2.03206 R5 2.04633 -0.00436 0.00000 -0.02051 -0.02031 2.02601 R6 4.54302 0.00175 0.00000 -0.01131 -0.01165 4.53137 R7 4.52045 -0.00189 0.00000 0.00471 0.00451 4.52496 R8 2.02061 0.00364 0.00000 0.01169 0.01162 2.03223 R9 2.03624 -0.00035 0.00000 -0.00238 -0.00238 2.03386 R10 4.50392 0.00147 0.00000 0.00897 0.00931 4.51323 R11 4.50044 0.00218 0.00000 0.00581 0.00596 4.50640 R12 5.82704 -0.00052 0.00000 0.01301 0.01303 5.84007 R13 2.03272 -0.00011 0.00000 0.00002 0.00002 2.03274 R14 2.61584 0.00387 0.00000 0.01179 0.01149 2.62733 R15 2.62663 0.00389 0.00000 -0.00041 -0.00032 2.62632 R16 2.03955 -0.00304 0.00000 -0.01339 -0.01391 2.02565 R17 2.03339 -0.00013 0.00000 0.00013 0.00013 2.03352 R18 2.01779 0.00520 0.00000 0.01702 0.01741 2.03520 R19 2.03135 0.00067 0.00000 0.00149 0.00149 2.03284 A1 2.06663 0.00072 0.00000 -0.00054 -0.00030 2.06633 A2 2.06790 -0.00061 0.00000 -0.00170 -0.00190 2.06600 A3 2.09704 -0.00027 0.00000 -0.00086 -0.00112 2.09591 A4 2.10340 -0.00020 0.00000 -0.01283 -0.01290 2.09050 A5 2.03353 -0.00057 0.00000 0.02244 0.02303 2.05656 A6 1.46820 0.00225 0.00000 0.05995 0.05962 1.52782 A7 2.02045 -0.00087 0.00000 -0.02821 -0.02902 1.99143 A8 1.57210 0.00046 0.00000 -0.02265 -0.02219 1.54991 A9 2.15017 0.00046 0.00000 -0.00272 -0.00568 2.14449 A10 0.97668 0.00165 0.00000 0.02374 0.02187 0.99855 A11 2.11776 -0.00296 0.00000 -0.04401 -0.04354 2.07422 A12 2.06304 -0.00008 0.00000 0.00951 0.00983 2.07287 A13 1.60167 0.00515 0.00000 0.01707 0.01600 1.61767 A14 1.95291 0.00307 0.00000 0.04027 0.04012 1.99303 A15 1.48307 -0.00169 0.00000 -0.01711 -0.01690 1.46617 A16 1.00276 0.00204 0.00000 0.00564 0.00442 1.00718 A17 2.07510 0.00070 0.00000 -0.01056 -0.01042 2.06468 A18 2.07998 -0.00108 0.00000 -0.01297 -0.01266 2.06732 A19 2.07249 0.00000 0.00000 0.02291 0.02227 2.09477 A20 1.68547 -0.00533 0.00000 -0.07269 -0.07344 1.61203 A21 1.44863 0.00218 0.00000 0.03372 0.03411 1.48273 A22 2.04049 0.00395 0.00000 0.03836 0.03828 2.07877 A23 2.07904 -0.00041 0.00000 -0.01008 -0.00966 2.06938 A24 1.99494 -0.00167 0.00000 -0.01412 -0.01437 1.98057 A25 1.00219 0.00200 0.00000 0.00293 0.00163 1.00382 A26 1.46206 0.00204 0.00000 0.07399 0.07259 1.53465 A27 2.18412 -0.00262 0.00000 -0.03802 -0.04030 2.14382 A28 1.62439 -0.00144 0.00000 -0.09098 -0.09046 1.53393 A29 2.03057 0.00020 0.00000 0.01808 0.01930 2.04986 A30 2.10122 -0.00047 0.00000 -0.01289 -0.01245 2.08878 A31 1.98143 0.00135 0.00000 0.02576 0.02326 2.00469 A32 0.96464 0.00071 0.00000 0.03396 0.03157 0.99621 D1 -0.37440 -0.00099 0.00000 0.01552 0.01612 -0.35828 D2 -2.97631 0.00252 0.00000 0.06032 0.06077 -2.91553 D3 1.13720 0.00092 0.00000 0.02658 0.02661 1.16382 D4 3.11181 -0.00035 0.00000 0.02586 0.02702 3.13883 D5 0.50990 0.00316 0.00000 0.07066 0.07167 0.58157 D6 -1.65978 0.00156 0.00000 0.03692 0.03751 -1.62226 D7 2.81941 0.00154 0.00000 0.03412 0.03486 2.85427 D8 0.28380 0.00042 0.00000 0.00954 0.00959 0.29339 D9 -1.20401 -0.00041 0.00000 0.01994 0.02025 -1.18375 D10 -0.66704 0.00115 0.00000 0.02400 0.02428 -0.64276 D11 3.08053 0.00004 0.00000 -0.00059 -0.00099 3.07954 D12 1.59273 -0.00080 0.00000 0.00982 0.00967 1.60239 D13 -1.82409 -0.00224 0.00000 -0.02791 -0.02616 -1.85026 D14 1.83137 0.00090 0.00000 0.01089 0.01213 1.84350 D15 -0.06252 0.00065 0.00000 0.06860 0.07032 0.00779 D16 2.20046 -0.00088 0.00000 -0.09051 -0.09006 2.11040 D17 -1.97636 -0.00127 0.00000 -0.10432 -0.10424 -2.08060 D18 0.14161 -0.00182 0.00000 -0.15833 -0.15896 -0.01735 D19 2.20345 -0.00104 0.00000 -0.09688 -0.09657 2.10688 D20 0.14446 -0.00215 0.00000 -0.16462 -0.16181 -0.01734 D21 -1.98096 -0.00138 0.00000 -0.10131 -0.10427 -2.08523 D22 1.86723 0.00259 0.00000 0.01663 0.01596 1.88319 D23 -1.84593 0.00280 0.00000 0.03233 0.03222 -1.81371 D24 -1.94823 -0.00016 0.00000 -0.03552 -0.03488 -1.98311 D25 2.27267 0.00032 0.00000 -0.04385 -0.04347 2.22920 D26 -1.91419 -0.00162 0.00000 -0.07369 -0.07359 -1.98778 D27 2.29823 -0.00176 0.00000 -0.07127 -0.07064 2.22759 D28 -1.18461 -0.00057 0.00000 0.00402 0.00357 -1.18104 D29 2.82658 0.00149 0.00000 0.02072 0.02154 2.84812 D30 0.30985 -0.00103 0.00000 0.00199 0.00206 0.31191 D31 1.60229 -0.00198 0.00000 -0.00052 -0.00156 1.60073 D32 -0.66970 0.00008 0.00000 0.01619 0.01642 -0.65329 D33 3.09675 -0.00244 0.00000 -0.00255 -0.00307 3.09369 D34 1.14564 0.00068 0.00000 0.01300 0.01288 1.15853 D35 -2.93314 -0.00117 0.00000 0.01335 0.01353 -2.91962 D36 -0.42360 0.00110 0.00000 0.07412 0.07443 -0.34917 D37 -1.64025 0.00173 0.00000 0.01703 0.01754 -1.62271 D38 0.56414 -0.00012 0.00000 0.01738 0.01819 0.58233 D39 3.07368 0.00215 0.00000 0.07815 0.07909 -3.13041 D40 1.91274 -0.00402 0.00000 -0.02629 -0.02715 1.88559 D41 -1.82412 -0.00129 0.00000 -0.00818 -0.00816 -1.83228 D42 -0.06543 0.00109 0.00000 0.07513 0.07319 0.00777 D43 -1.83804 -0.00020 0.00000 -0.01746 -0.01576 -1.85381 D44 1.89291 -0.00170 0.00000 -0.06039 -0.06102 1.83189 Item Value Threshold Converged? Maximum Force 0.005971 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.241382 0.001800 NO RMS Displacement 0.057052 0.001200 NO Predicted change in Energy=-2.841889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053355 1.954099 -0.101788 2 1 0 0.102400 2.648465 0.718332 3 6 0 1.223513 1.320479 -0.501958 4 1 0 2.176556 1.746635 -0.244260 5 1 0 1.215652 0.800252 -1.439371 6 6 0 -1.181888 1.410734 -0.434143 7 1 0 -1.299766 0.938185 -1.392951 8 1 0 -2.073537 1.886830 -0.064475 9 6 0 -0.014991 -0.909033 0.289358 10 1 0 -0.012283 -1.602662 -0.532808 11 6 0 -1.218110 -0.306583 0.639437 12 1 0 -1.306118 0.163443 1.598788 13 1 0 -2.135497 -0.750155 0.293575 14 6 0 1.189466 -0.330301 0.671272 15 1 0 1.213038 0.191133 1.613315 16 1 0 2.117254 -0.795593 0.388573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075708 0.000000 3 C 1.389562 2.123570 0.000000 4 H 2.138065 2.458049 1.075318 0.000000 5 H 2.114575 3.051378 1.072120 1.802018 0.000000 6 C 1.389795 2.123576 2.408049 3.380537 2.670462 7 H 2.128408 3.057555 2.703138 3.749386 2.519624 8 H 2.128282 2.434661 3.373824 4.256203 3.726896 9 C 2.890535 3.585191 2.670356 3.484279 2.724819 10 H 3.583384 4.432898 3.173783 4.011492 2.846695 11 C 2.697540 3.237634 3.148275 4.064527 3.386697 12 H 2.818968 2.989057 3.485815 4.246451 3.999408 13 H 3.501482 4.091359 4.025339 5.011690 4.078856 14 C 2.665869 3.171274 2.025514 2.475118 2.394504 15 H 2.719282 2.841301 2.397898 2.607400 3.112864 16 H 3.472887 4.003737 2.463652 2.620480 2.588626 6 7 8 9 10 6 C 0.000000 7 H 1.075412 0.000000 8 H 1.076272 1.806515 0.000000 9 C 2.695630 2.809452 3.489937 0.000000 10 H 3.233924 2.975460 4.079787 1.075679 0.000000 11 C 2.025601 2.384684 2.457297 1.390323 2.123205 12 H 2.388300 3.090432 2.515043 2.128808 3.055625 13 H 2.471515 2.528500 2.661904 2.126454 2.432636 14 C 3.142684 3.473665 4.013002 1.389787 2.124362 15 H 3.378636 3.988722 4.061027 2.114541 3.053679 16 H 4.053279 4.225617 4.996336 2.137564 2.456671 11 12 13 14 15 11 C 0.000000 12 H 1.071926 0.000000 13 H 1.076093 1.796138 0.000000 14 C 2.407903 2.707769 3.372583 0.000000 15 H 2.665828 2.519350 3.720272 1.076984 0.000000 16 H 3.380342 3.755509 4.254055 1.075734 1.814174 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 -1.417067 0.043630 -0.279584 2 1 0 -1.809401 0.034145 -1.281149 3 6 0 -1.019673 -1.161892 0.285816 4 1 0 -1.396066 -2.087684 -0.111104 5 1 0 -0.832269 -1.182085 1.341237 6 6 0 -0.937162 1.244105 0.230396 7 1 0 -0.795043 1.336789 1.292339 8 1 0 -1.212627 2.161975 -0.259496 9 6 0 1.416664 -0.068722 0.279465 10 1 0 1.804504 -0.110833 1.281908 11 6 0 1.034437 1.167986 -0.227932 12 1 0 0.907347 1.280625 -1.286320 13 1 0 1.396506 2.057523 0.257462 14 6 0 0.921319 -1.236499 -0.288370 15 1 0 0.733327 -1.231931 -1.348809 16 1 0 1.212613 -2.190173 0.115186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6055363 4.0110175 2.4700586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6786436457 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986948 -0.003641 -0.000612 0.160999 Ang= -18.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724663. 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(RHF) = -231.618823755 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025663 -0.001279418 0.000365234 2 1 0.000075159 0.000276539 -0.000184078 3 6 -0.002342653 0.000416909 0.000193755 4 1 -0.000008272 -0.000435074 0.001411000 5 1 0.001760721 -0.000351183 -0.001711875 6 6 -0.000489268 -0.001177668 -0.000284788 7 1 -0.000162815 0.000932113 0.000721550 8 1 -0.000134552 -0.000076125 -0.001091797 9 6 0.000346555 0.002137042 -0.000481049 10 1 0.000126652 -0.000383106 0.000224204 11 6 -0.000114732 -0.001768683 -0.000656601 12 1 0.000757441 0.000998378 0.001585731 13 1 -0.000363505 0.000773911 -0.000518841 14 6 -0.002384104 0.001336174 0.001712804 15 1 0.003040252 -0.001781325 -0.001561495 16 1 -0.000132541 0.000381517 0.000276245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040252 RMS 0.001113798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006508 RMS 0.000543079 Search for a saddle point. Step number 29 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08283 0.00212 0.01077 0.01357 0.01536 Eigenvalues --- 0.01605 0.01643 0.01777 0.02243 0.02682 Eigenvalues --- 0.02704 0.03131 0.03327 0.04062 0.04774 Eigenvalues --- 0.05465 0.05991 0.06498 0.06768 0.07399 Eigenvalues --- 0.08359 0.09241 0.09623 0.10903 0.13791 Eigenvalues --- 0.14035 0.14280 0.18488 0.22573 0.24313 Eigenvalues --- 0.30339 0.34533 0.37432 0.38804 0.39046 Eigenvalues --- 0.39969 0.40345 0.40410 0.40461 0.46245 Eigenvalues --- 0.47096 0.54997 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R6 A16 1 0.23587 0.22115 -0.21135 -0.20939 0.20614 A25 D22 D40 A27 A32 1 0.20017 -0.19340 -0.18935 0.17363 -0.17224 RFO step: Lambda0=5.346193467D-08 Lambda=-2.17695130D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.07960712 RMS(Int)= 0.00571202 Iteration 2 RMS(Cart)= 0.00534907 RMS(Int)= 0.00159509 Iteration 3 RMS(Cart)= 0.00002504 RMS(Int)= 0.00159487 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03279 0.00004 0.00000 0.00055 0.00055 2.03335 R2 2.62589 -0.00022 0.00000 -0.00452 -0.00397 2.62192 R3 2.62633 0.00003 0.00000 -0.00014 -0.00082 2.62551 R4 2.03206 0.00016 0.00000 0.00188 0.00188 2.03393 R5 2.02601 0.00094 0.00000 0.01678 0.01720 2.04321 R6 4.53137 -0.00074 0.00000 -0.02251 -0.02283 4.50854 R7 4.52496 0.00036 0.00000 0.01515 0.01523 4.54019 R8 2.03223 -0.00148 0.00000 -0.00932 -0.00946 2.02278 R9 2.03386 -0.00030 0.00000 -0.00218 -0.00218 2.03168 R10 4.51323 -0.00002 0.00000 0.06177 0.06252 4.57575 R11 4.50640 -0.00042 0.00000 0.07443 0.07514 4.58153 R12 5.84007 0.00051 0.00000 0.13120 0.12991 5.96998 R13 2.03274 0.00008 0.00000 0.00085 0.00085 2.03358 R14 2.62733 -0.00003 0.00000 -0.00200 -0.00259 2.62474 R15 2.62632 -0.00045 0.00000 -0.00517 -0.00453 2.62178 R16 2.02565 0.00107 0.00000 0.02318 0.02316 2.04880 R17 2.03352 0.00016 0.00000 -0.00033 -0.00033 2.03319 R18 2.03520 -0.00201 0.00000 -0.02135 -0.02047 2.01474 R19 2.03284 -0.00035 0.00000 -0.00045 -0.00045 2.03239 A1 2.06633 -0.00011 0.00000 -0.00145 -0.00072 2.06561 A2 2.06600 -0.00015 0.00000 -0.00565 -0.00531 2.06069 A3 2.09591 0.00035 0.00000 0.00897 0.00753 2.10345 A4 2.09050 -0.00001 0.00000 -0.01528 -0.01403 2.07647 A5 2.05656 -0.00016 0.00000 0.01509 0.01548 2.07204 A6 1.52782 0.00057 0.00000 0.09332 0.09077 1.61860 A7 1.99143 0.00031 0.00000 0.00409 0.00294 1.99437 A8 1.54991 -0.00101 0.00000 -0.11819 -0.11619 1.43372 A9 2.14449 0.00014 0.00000 0.00833 0.00268 2.14717 A10 0.99855 -0.00077 0.00000 -0.01453 -0.01901 0.97954 A11 2.07422 -0.00003 0.00000 0.00552 0.00556 2.07979 A12 2.07287 0.00045 0.00000 0.01146 0.01318 2.08605 A13 1.61767 -0.00095 0.00000 -0.09055 -0.09263 1.52504 A14 1.99303 -0.00063 0.00000 -0.02828 -0.02926 1.96377 A15 1.46617 0.00026 0.00000 0.06157 0.06276 1.52893 A16 1.00718 -0.00059 0.00000 -0.03732 -0.04057 0.96661 A17 2.06468 -0.00019 0.00000 -0.00073 -0.00049 2.06419 A18 2.06732 -0.00023 0.00000 -0.00707 -0.00652 2.06080 A19 2.09477 0.00054 0.00000 0.01342 0.01214 2.10691 A20 1.61203 0.00003 0.00000 -0.06923 -0.07025 1.54178 A21 1.48273 -0.00050 0.00000 -0.00196 -0.00090 1.48183 A22 2.07877 -0.00042 0.00000 -0.01285 -0.01365 2.06512 A23 2.06938 0.00048 0.00000 0.02212 0.02241 2.09179 A24 1.98057 0.00027 0.00000 0.01989 0.01980 2.00037 A25 1.00382 -0.00064 0.00000 -0.03023 -0.03275 0.97108 A26 1.53465 -0.00053 0.00000 0.05968 0.05717 1.59182 A27 2.14382 0.00105 0.00000 0.00301 -0.00319 2.14064 A28 1.53393 -0.00018 0.00000 -0.07324 -0.07210 1.46184 A29 2.04986 0.00031 0.00000 0.05139 0.05220 2.10206 A30 2.08878 0.00038 0.00000 -0.01060 -0.01014 2.07864 A31 2.00469 -0.00081 0.00000 -0.03878 -0.03964 1.96505 A32 0.99621 -0.00044 0.00000 0.00011 -0.00435 0.99186 D1 -0.35828 0.00066 0.00000 0.07821 0.07865 -0.27963 D2 -2.91553 0.00030 0.00000 0.06955 0.06948 -2.84605 D3 1.16382 -0.00018 0.00000 -0.00348 -0.00290 1.16092 D4 3.13883 0.00041 0.00000 0.07356 0.07503 -3.06933 D5 0.58157 0.00006 0.00000 0.06490 0.06586 0.64743 D6 -1.62226 -0.00042 0.00000 -0.00813 -0.00652 -1.62879 D7 2.85427 -0.00042 0.00000 0.02410 0.02491 2.87918 D8 0.29339 0.00016 0.00000 0.05408 0.05366 0.34705 D9 -1.18375 0.00039 0.00000 0.03343 0.03415 -1.14961 D10 -0.64276 -0.00017 0.00000 0.02959 0.02943 -0.61333 D11 3.07954 0.00041 0.00000 0.05957 0.05818 3.13772 D12 1.60239 0.00064 0.00000 0.03892 0.03867 1.64107 D13 -1.85026 -0.00034 0.00000 -0.04369 -0.04282 -1.89308 D14 1.84350 -0.00058 0.00000 -0.04525 -0.04576 1.79774 D15 0.00779 0.00044 0.00000 0.10589 0.10462 0.11241 D16 2.11040 -0.00073 0.00000 -0.14569 -0.14345 1.96695 D17 -2.08060 -0.00070 0.00000 -0.15828 -0.16083 -2.24142 D18 -0.01735 -0.00100 0.00000 -0.23589 -0.23608 -0.25343 D19 2.10688 -0.00065 0.00000 -0.12689 -0.12595 1.98093 D20 -0.01734 -0.00101 0.00000 -0.23573 -0.23530 -0.25264 D21 -2.08523 -0.00022 0.00000 -0.13669 -0.13757 -2.22280 D22 1.88319 -0.00030 0.00000 -0.01770 -0.02026 1.86293 D23 -1.81371 -0.00053 0.00000 -0.03426 -0.03444 -1.84816 D24 -1.98311 -0.00006 0.00000 -0.09702 -0.09581 -2.07892 D25 2.22920 -0.00060 0.00000 -0.11682 -0.11428 2.11492 D26 -1.98778 0.00010 0.00000 -0.07980 -0.07852 -2.06630 D27 2.22759 -0.00038 0.00000 -0.10741 -0.10801 2.11959 D28 -1.18104 0.00020 0.00000 0.03435 0.03528 -1.14576 D29 2.84812 0.00030 0.00000 0.05270 0.05343 2.90155 D30 0.31191 -0.00036 0.00000 -0.00549 -0.00630 0.30561 D31 1.60073 0.00051 0.00000 0.05007 0.05011 1.65084 D32 -0.65329 0.00062 0.00000 0.06842 0.06827 -0.58502 D33 3.09369 -0.00005 0.00000 0.01023 0.00854 3.10222 D34 1.15853 -0.00019 0.00000 0.01156 0.01159 1.17011 D35 -2.91962 0.00083 0.00000 0.06932 0.06955 -2.85006 D36 -0.34917 0.00035 0.00000 0.06104 0.06151 -0.28767 D37 -1.62271 -0.00051 0.00000 -0.00548 -0.00443 -1.62715 D38 0.58233 0.00050 0.00000 0.05228 0.05353 0.63586 D39 -3.13041 0.00003 0.00000 0.04400 0.04548 -3.08493 D40 1.88559 -0.00005 0.00000 -0.02327 -0.02667 1.85892 D41 -1.83228 0.00067 0.00000 0.03358 0.03166 -1.80063 D42 0.00777 0.00046 0.00000 0.10557 0.10483 0.11260 D43 -1.85381 0.00017 0.00000 -0.02272 -0.02189 -1.87570 D44 1.83189 0.00026 0.00000 -0.02214 -0.02147 1.81042 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.295475 0.001800 NO RMS Displacement 0.080750 0.001200 NO Predicted change in Energy=-1.527653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017487 1.931084 -0.103398 2 1 0 0.012840 2.620729 0.722524 3 6 0 1.219208 1.334374 -0.456746 4 1 0 2.138591 1.755247 -0.087901 5 1 0 1.302087 0.869093 -1.429207 6 6 0 -1.191419 1.365867 -0.489922 7 1 0 -1.258818 0.877661 -1.440123 8 1 0 -2.113194 1.839798 -0.204261 9 6 0 -0.035671 -0.886239 0.293158 10 1 0 -0.078843 -1.573137 -0.534100 11 6 0 -1.211921 -0.267348 0.696389 12 1 0 -1.223630 0.240863 1.654007 13 1 0 -2.161378 -0.671710 0.392050 14 6 0 1.198788 -0.353977 0.636162 15 1 0 1.342628 0.108162 1.586119 16 1 0 2.092290 -0.824539 0.266146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.387462 2.121488 0.000000 4 H 2.128436 2.434063 1.076311 0.000000 5 H 2.129740 3.059466 1.081219 1.812211 0.000000 6 C 1.389362 2.120128 2.411061 3.376715 2.710463 7 H 2.127320 3.054905 2.704853 3.760458 2.560942 8 H 2.135019 2.447203 3.379956 4.254217 3.755916 9 C 2.845592 3.533487 2.658609 3.442393 2.799523 10 H 3.531904 4.379043 3.185050 4.024207 2.944940 11 C 2.642765 3.137150 3.131393 3.991482 3.482799 12 H 2.735999 2.839063 3.408593 4.078251 4.034864 13 H 3.430373 3.959367 4.021591 4.960867 4.205549 14 C 2.676552 3.203562 2.011317 2.419984 2.402565 15 H 2.816649 2.971048 2.385818 2.479675 3.110121 16 H 3.469125 4.049971 2.438391 2.604379 2.523298 6 7 8 9 10 6 C 0.000000 7 H 1.070406 0.000000 8 H 1.075120 1.784103 0.000000 9 C 2.649707 2.758929 3.463351 0.000000 10 H 3.142852 2.866989 3.986916 1.076126 0.000000 11 C 2.018699 2.424444 2.462423 1.388951 2.122040 12 H 2.421385 3.159176 2.607888 2.129205 3.064138 13 H 2.422894 2.563596 2.581779 2.138792 2.450974 14 C 3.152621 3.444956 4.060565 1.387388 2.118538 15 H 3.509012 4.064209 4.259898 2.135484 3.056579 16 H 4.018988 4.127803 5.000607 2.129027 2.431997 11 12 13 14 15 11 C 0.000000 12 H 1.084181 0.000000 13 H 1.075918 1.817883 0.000000 14 C 2.413017 2.694059 3.383971 0.000000 15 H 2.730998 2.570583 3.783129 1.066152 0.000000 16 H 3.378370 3.749209 4.258274 1.075494 1.781644 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 -1.363358 -0.291812 -0.288118 2 1 0 -1.730149 -0.350220 -1.297985 3 6 0 -0.688233 -1.386675 0.232009 4 1 0 -0.772187 -2.336397 -0.267415 5 1 0 -0.561035 -1.457674 1.303371 6 6 0 -1.209765 0.966818 0.279847 7 1 0 -1.084121 1.049015 1.339671 8 1 0 -1.737802 1.804773 -0.138352 9 6 0 1.357369 0.310543 0.288254 10 1 0 1.711633 0.415192 1.298992 11 6 0 0.683214 1.380237 -0.286597 12 1 0 0.525728 1.372436 -1.359251 13 1 0 0.767073 2.361394 0.146874 14 6 0 1.225035 -0.970431 -0.227925 15 1 0 1.138649 -1.122736 -1.279600 16 1 0 1.716646 -1.787862 0.268877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5771950 4.0857815 2.4954137 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2340863325 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991552 0.001798 0.004536 -0.129616 Ang= 14.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724677. 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(RHF) = -231.618228383 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0016 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 -0.000945833 0.004456670 -0.001713706 2 1 0.000019010 -0.000241494 0.000018167 3 6 0.002058886 -0.001184418 -0.002467046 4 1 -0.000142409 0.001590049 -0.002379209 5 1 0.000177426 0.001160033 0.005122213 6 6 0.000828795 0.004700928 0.003787551 7 1 0.001535783 -0.003995311 -0.001846567 8 1 0.000045067 0.000736932 0.002741588 9 6 -0.001889089 -0.005750174 0.003172880 10 1 -0.000178234 0.000363140 0.000114466 11 6 0.000750915 0.003495469 0.000801717 12 1 -0.001628897 -0.002779548 -0.006903919 13 1 0.000760127 -0.002087564 0.001988305 14 6 0.001505991 -0.002226475 -0.007385024 15 1 -0.002601791 0.003422231 0.005863639 16 1 -0.000295748 -0.001660468 -0.000915056 ------------------------------------------------------------------- Cartesian Forces: Max 0.007385024 RMS 0.002827583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005952990 RMS 0.001672206 Search for a saddle point. Step number 30 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 17 18 19 20 21 22 23 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08199 0.00637 0.01209 0.01326 0.01482 Eigenvalues --- 0.01593 0.01754 0.01838 0.02265 0.02660 Eigenvalues --- 0.02808 0.03186 0.03319 0.03988 0.04759 Eigenvalues --- 0.05414 0.06254 0.06528 0.06677 0.07486 Eigenvalues --- 0.08398 0.09393 0.09834 0.10870 0.13877 Eigenvalues --- 0.14030 0.14289 0.19021 0.23066 0.23901 Eigenvalues --- 0.30270 0.34579 0.37425 0.38798 0.39045 Eigenvalues --- 0.39974 0.40350 0.40412 0.40461 0.46236 Eigenvalues --- 0.47014 0.55004 Eigenvectors required to have negative eigenvalues: R10 R11 R6 A16 R7 1 -0.24133 -0.23391 0.21248 -0.20801 0.20723 A25 D22 D40 R3 D13 1 -0.20203 0.18908 0.18542 0.16917 0.16825 RFO step: Lambda0=6.861282977D-06 Lambda=-2.22828119D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03492020 RMS(Int)= 0.00075502 Iteration 2 RMS(Cart)= 0.00087764 RMS(Int)= 0.00026828 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00026828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00014 0.00000 -0.00027 -0.00027 2.03308 R2 2.62192 0.00133 0.00000 0.00382 0.00384 2.62576 R3 2.62551 -0.00026 0.00000 -0.00071 -0.00073 2.62478 R4 2.03393 -0.00032 0.00000 -0.00022 -0.00022 2.03371 R5 2.04321 -0.00269 0.00000 -0.01483 -0.01484 2.02837 R6 4.50854 0.00280 0.00000 0.02381 0.02372 4.53226 R7 4.54019 -0.00088 0.00000 -0.02249 -0.02238 4.51781 R8 2.02278 0.00572 0.00000 0.01149 0.01165 2.03443 R9 2.03168 0.00101 0.00000 0.00176 0.00176 2.03344 R10 4.57575 -0.00053 0.00000 -0.03997 -0.03963 4.53613 R11 4.58153 0.00162 0.00000 -0.03700 -0.03696 4.54458 R12 5.96998 -0.00247 0.00000 -0.07858 -0.07901 5.89097 R13 2.03358 -0.00031 0.00000 -0.00051 -0.00051 2.03308 R14 2.62474 -0.00093 0.00000 -0.00146 -0.00147 2.62326 R15 2.62178 0.00115 0.00000 0.00258 0.00259 2.62438 R16 2.04880 -0.00354 0.00000 -0.02148 -0.02134 2.02747 R17 2.03319 -0.00045 0.00000 -0.00003 -0.00003 2.03316 R18 2.01474 0.00595 0.00000 0.01740 0.01743 2.03217 R19 2.03239 0.00080 0.00000 0.00075 0.00075 2.03314 A1 2.06561 0.00022 0.00000 -0.00429 -0.00421 2.06141 A2 2.06069 0.00045 0.00000 0.00133 0.00146 2.06214 A3 2.10345 -0.00100 0.00000 0.00250 0.00223 2.10568 A4 2.07647 -0.00076 0.00000 -0.00294 -0.00273 2.07374 A5 2.07204 0.00154 0.00000 0.01480 0.01465 2.08669 A6 1.61860 -0.00085 0.00000 -0.03477 -0.03517 1.58342 A7 1.99437 -0.00107 0.00000 -0.00554 -0.00553 1.98884 A8 1.43372 0.00216 0.00000 0.04267 0.04293 1.47665 A9 2.14717 -0.00104 0.00000 -0.01674 -0.01692 2.13025 A10 0.97954 0.00279 0.00000 0.02473 0.02427 1.00380 A11 2.07979 -0.00007 0.00000 -0.00663 -0.00648 2.07330 A12 2.08605 -0.00132 0.00000 -0.00974 -0.00946 2.07659 A13 1.52504 0.00325 0.00000 0.05028 0.04990 1.57495 A14 1.96377 0.00214 0.00000 0.02391 0.02359 1.98736 A15 1.52893 -0.00011 0.00000 -0.03118 -0.03069 1.49825 A16 0.96661 0.00288 0.00000 0.02824 0.02758 0.99419 A17 2.06419 0.00051 0.00000 -0.00198 -0.00191 2.06228 A18 2.06080 0.00041 0.00000 0.00120 0.00131 2.06211 A19 2.10691 -0.00125 0.00000 -0.00159 -0.00188 2.10503 A20 1.54178 0.00015 0.00000 0.03245 0.03243 1.57421 A21 1.48183 0.00206 0.00000 0.01831 0.01866 1.50049 A22 2.06512 0.00095 0.00000 0.00968 0.00958 2.07470 A23 2.09179 -0.00093 0.00000 -0.01282 -0.01318 2.07861 A24 2.00037 -0.00082 0.00000 -0.01570 -0.01571 1.98466 A25 0.97108 0.00312 0.00000 0.02674 0.02648 0.99755 A26 1.59182 0.00279 0.00000 0.00045 0.00007 1.59189 A27 2.14064 -0.00337 0.00000 -0.00173 -0.00213 2.13851 A28 1.46184 0.00039 0.00000 0.02630 0.02653 1.48837 A29 2.10206 -0.00049 0.00000 -0.02546 -0.02547 2.07659 A30 2.07864 -0.00139 0.00000 -0.00310 -0.00313 2.07551 A31 1.96505 0.00174 0.00000 0.01749 0.01732 1.98236 A32 0.99186 0.00171 0.00000 0.00632 0.00573 0.99760 D1 -0.27963 -0.00120 0.00000 -0.01849 -0.01845 -0.29807 D2 -2.84605 -0.00031 0.00000 -0.02849 -0.02878 -2.87483 D3 1.16092 0.00082 0.00000 0.01116 0.01129 1.17220 D4 -3.06933 -0.00024 0.00000 -0.01727 -0.01704 -3.08637 D5 0.64743 0.00064 0.00000 -0.02727 -0.02738 0.62005 D6 -1.62879 0.00177 0.00000 0.01238 0.01269 -1.61610 D7 2.87918 0.00192 0.00000 -0.00384 -0.00383 2.87535 D8 0.34705 -0.00015 0.00000 -0.02535 -0.02548 0.32157 D9 -1.14961 -0.00200 0.00000 -0.01899 -0.01897 -1.16857 D10 -0.61333 0.00093 0.00000 -0.00616 -0.00635 -0.61968 D11 3.13772 -0.00115 0.00000 -0.02768 -0.02799 3.10973 D12 1.64107 -0.00299 0.00000 -0.02132 -0.02148 1.61958 D13 -1.89308 0.00075 0.00000 0.02306 0.02346 -1.86962 D14 1.79774 0.00154 0.00000 0.01308 0.01312 1.81086 D15 0.11241 0.00003 0.00000 -0.02982 -0.02980 0.08261 D16 1.96695 0.00127 0.00000 0.04924 0.04967 2.01662 D17 -2.24142 0.00057 0.00000 0.04992 0.04973 -2.19169 D18 -0.25343 0.00055 0.00000 0.06870 0.06819 -0.18524 D19 1.98093 0.00082 0.00000 0.03291 0.03266 2.01360 D20 -0.25264 0.00091 0.00000 0.06653 0.06657 -0.18607 D21 -2.22280 -0.00092 0.00000 0.02877 0.02874 -2.19406 D22 1.86293 0.00049 0.00000 0.00924 0.00897 1.87189 D23 -1.84816 0.00135 0.00000 0.01910 0.01930 -1.82886 D24 -2.07892 -0.00015 0.00000 0.04383 0.04400 -2.03491 D25 2.11492 0.00141 0.00000 0.05496 0.05564 2.17056 D26 -2.06630 -0.00041 0.00000 0.03084 0.03100 -2.03529 D27 2.11959 0.00073 0.00000 0.04921 0.04859 2.16817 D28 -1.14576 -0.00144 0.00000 -0.02949 -0.02928 -1.17504 D29 2.90155 -0.00072 0.00000 -0.03031 -0.03017 2.87138 D30 0.30561 0.00112 0.00000 0.01182 0.01157 0.31718 D31 1.65084 -0.00246 0.00000 -0.03700 -0.03696 1.61389 D32 -0.58502 -0.00173 0.00000 -0.03782 -0.03785 -0.62288 D33 3.10222 0.00010 0.00000 0.00432 0.00389 3.10611 D34 1.17011 0.00095 0.00000 0.00276 0.00286 1.17297 D35 -2.85006 -0.00140 0.00000 -0.01219 -0.01232 -2.86238 D36 -0.28767 -0.00110 0.00000 -0.02774 -0.02763 -0.31530 D37 -1.62715 0.00195 0.00000 0.01086 0.01115 -1.61599 D38 0.63586 -0.00041 0.00000 -0.00409 -0.00402 0.63185 D39 -3.08493 -0.00011 0.00000 -0.01964 -0.01933 -3.10426 D40 1.85892 -0.00006 0.00000 0.01216 0.01139 1.87031 D41 -1.80063 -0.00188 0.00000 -0.02748 -0.02798 -1.82860 D42 0.11260 -0.00053 0.00000 -0.02915 -0.02938 0.08322 D43 -1.87570 -0.00114 0.00000 -0.00374 -0.00364 -1.87934 D44 1.81042 -0.00050 0.00000 0.01612 0.01627 1.82669 Item Value Threshold Converged? Maximum Force 0.005953 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.125116 0.001800 NO RMS Displacement 0.034706 0.001200 NO Predicted change in Energy=-1.180795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032277 1.950363 -0.108550 2 1 0 0.052009 2.645842 0.712053 3 6 0 1.224995 1.341876 -0.479845 4 1 0 2.152931 1.771539 -0.144414 5 1 0 1.292824 0.844664 -1.428685 6 6 0 -1.188466 1.391798 -0.464985 7 1 0 -1.274665 0.899210 -1.418365 8 1 0 -2.095632 1.869343 -0.138053 9 6 0 -0.031668 -0.903770 0.295547 10 1 0 -0.058570 -1.603914 -0.520874 11 6 0 -1.218552 -0.289681 0.671341 12 1 0 -1.266769 0.206937 1.621151 13 1 0 -2.153076 -0.724105 0.362299 14 6 0 1.192816 -0.347233 0.641325 15 1 0 1.293000 0.140190 1.594644 16 1 0 2.095590 -0.827131 0.306308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389493 2.120576 0.000000 4 H 2.128483 2.431423 1.076193 0.000000 5 H 2.134082 3.060494 1.073368 1.802286 0.000000 6 C 1.388976 2.120572 2.414023 3.378152 2.717513 7 H 2.128059 3.057690 2.706487 3.759299 2.568090 8 H 2.129655 2.436800 3.379586 4.249694 3.767935 9 C 2.883306 3.574944 2.687631 3.481855 2.790032 10 H 3.579267 4.426372 3.213550 4.052918 2.940395 11 C 2.681530 3.198950 3.155650 4.034970 3.464659 12 H 2.778295 2.917857 3.451254 4.154461 4.032334 13 H 3.485721 4.042434 4.048314 5.002669 4.188423 14 C 2.681065 3.203895 2.027597 2.455280 2.390724 15 H 2.786937 2.932118 2.398370 2.534778 3.104320 16 H 3.484801 4.049987 2.465880 2.638091 2.539593 6 7 8 9 10 6 C 0.000000 7 H 1.076572 0.000000 8 H 1.076050 1.803980 0.000000 9 C 2.680713 2.780877 3.483979 0.000000 10 H 3.202199 2.924041 4.044712 1.075857 0.000000 11 C 2.029658 2.404888 2.466936 1.388172 2.119939 12 H 2.400414 3.117365 2.558399 2.125176 3.054046 13 H 2.468181 2.564669 2.641899 2.130049 2.437420 14 C 3.149390 3.447378 4.041600 1.388761 2.120359 15 H 3.459229 4.030787 4.180315 2.128908 3.056805 16 H 4.037767 4.160934 5.003476 2.128665 2.434754 11 12 13 14 15 11 C 0.000000 12 H 1.072891 0.000000 13 H 1.075902 1.799191 0.000000 14 C 2.412242 2.704944 3.378592 0.000000 15 H 2.710198 2.560777 3.760468 1.075376 0.000000 16 H 3.377224 3.755472 4.250284 1.075890 1.799908 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 -1.413898 0.026429 -0.278428 2 1 0 -1.801390 0.036792 -1.282028 3 6 0 -1.005466 -1.190670 0.253121 4 1 0 -1.334881 -2.099766 -0.219341 5 1 0 -0.850443 -1.280975 1.311390 6 6 0 -0.958962 1.222893 0.260796 7 1 0 -0.804133 1.286665 1.324266 8 1 0 -1.268890 2.149317 -0.190389 9 6 0 1.414868 -0.022446 0.277587 10 1 0 1.808401 -0.025820 1.278880 11 6 0 1.002412 1.189060 -0.260142 12 1 0 0.847548 1.259747 -1.319442 13 1 0 1.345234 2.104623 0.189062 14 6 0 0.958208 -1.222759 -0.250966 15 1 0 0.807719 -1.300711 -1.312903 16 1 0 1.267861 -2.144912 0.208696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876940 4.0136113 2.4631957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5171683484 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992969 -0.001538 -0.003303 0.118321 Ang= -13.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619261592 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448118 -0.000841665 -0.000644228 2 1 0.000061963 0.000037646 -0.000073164 3 6 0.000221936 -0.000804030 0.002656275 4 1 -0.000011117 0.000243271 -0.000790596 5 1 -0.000728890 0.000466146 -0.000730552 6 6 -0.000054271 -0.000719669 -0.001314946 7 1 -0.000030020 0.000424681 0.001748627 8 1 -0.000026303 -0.000349015 0.000130611 9 6 0.000389010 0.000139082 -0.000884885 10 1 0.000001387 0.000007143 -0.000068485 11 6 -0.000604243 0.000220829 -0.000676863 12 1 0.000045300 0.000866148 0.000728025 13 1 0.000019643 0.000103975 -0.000421758 14 6 0.000625052 0.000014627 0.001584994 15 1 -0.000494650 0.000023267 -0.000841481 16 1 0.000137084 0.000167564 -0.000401573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656275 RMS 0.000707811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360665 RMS 0.000322204 Search for a saddle point. Step number 31 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 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08145 0.00331 0.01058 0.01344 0.01562 Eigenvalues --- 0.01680 0.01849 0.02011 0.02299 0.02743 Eigenvalues --- 0.02926 0.03353 0.03685 0.04192 0.04763 Eigenvalues --- 0.05465 0.06390 0.06573 0.06800 0.07507 Eigenvalues --- 0.08495 0.09731 0.09957 0.10933 0.13844 Eigenvalues --- 0.14061 0.14310 0.19486 0.23590 0.25085 Eigenvalues --- 0.30360 0.34664 0.37635 0.38806 0.39048 Eigenvalues --- 0.39977 0.40359 0.40416 0.40463 0.46264 Eigenvalues --- 0.47306 0.55036 Eigenvectors required to have negative eigenvalues: R10 R11 R6 R7 A16 1 0.24959 0.23891 -0.20927 -0.20790 0.20169 A25 D22 D40 A27 D13 1 0.19737 -0.18741 -0.18496 0.17006 -0.16931 RFO step: Lambda0=6.759661577D-07 Lambda=-1.43836500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01305078 RMS(Int)= 0.00013705 Iteration 2 RMS(Cart)= 0.00016162 RMS(Int)= 0.00005796 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00003 0.00000 -0.00002 -0.00002 2.03306 R2 2.62576 -0.00077 0.00000 -0.00199 -0.00197 2.62379 R3 2.62478 -0.00003 0.00000 0.00056 0.00054 2.62532 R4 2.03371 -0.00016 0.00000 -0.00083 -0.00083 2.03288 R5 2.02837 0.00016 0.00000 0.00184 0.00187 2.03024 R6 4.53226 -0.00054 0.00000 -0.00872 -0.00873 4.52353 R7 4.51781 0.00003 0.00000 0.00402 0.00402 4.52184 R8 2.03443 -0.00136 0.00000 -0.00581 -0.00582 2.02861 R9 2.03344 -0.00009 0.00000 -0.00022 -0.00022 2.03322 R10 4.53613 -0.00010 0.00000 -0.00458 -0.00454 4.53158 R11 4.54458 -0.00090 0.00000 -0.01395 -0.01395 4.53063 R12 5.89097 -0.00010 0.00000 -0.00954 -0.00958 5.88139 R13 2.03308 0.00005 0.00000 -0.00002 -0.00002 2.03306 R14 2.62326 0.00064 0.00000 0.00252 0.00251 2.62577 R15 2.62438 0.00017 0.00000 0.00044 0.00046 2.62483 R16 2.02747 0.00088 0.00000 0.00506 0.00506 2.03252 R17 2.03316 0.00006 0.00000 0.00023 0.00023 2.03339 R18 2.03217 -0.00054 0.00000 -0.00304 -0.00303 2.02914 R19 2.03314 0.00017 0.00000 0.00019 0.00019 2.03333 A1 2.06141 -0.00024 0.00000 0.00174 0.00174 2.06315 A2 2.06214 -0.00006 0.00000 0.00065 0.00066 2.06280 A3 2.10568 0.00036 0.00000 -0.00180 -0.00182 2.10385 A4 2.07374 0.00036 0.00000 0.00733 0.00730 2.08104 A5 2.08669 -0.00065 0.00000 -0.01602 -0.01596 2.07073 A6 1.58342 0.00027 0.00000 -0.00970 -0.00974 1.57368 A7 1.98884 -0.00007 0.00000 -0.00019 -0.00035 1.98849 A8 1.47665 0.00024 0.00000 0.02168 0.02167 1.49832 A9 2.13025 0.00033 0.00000 0.01007 0.00986 2.14011 A10 1.00380 -0.00041 0.00000 -0.00642 -0.00658 0.99722 A11 2.07330 -0.00017 0.00000 0.00290 0.00288 2.07618 A12 2.07659 0.00020 0.00000 -0.00063 -0.00059 2.07601 A13 1.57495 -0.00030 0.00000 0.00867 0.00864 1.58359 A14 1.98736 -0.00010 0.00000 -0.00080 -0.00081 1.98655 A15 1.49825 -0.00032 0.00000 -0.01221 -0.01221 1.48604 A16 0.99419 -0.00032 0.00000 0.00070 0.00063 0.99483 A17 2.06228 -0.00006 0.00000 0.00045 0.00044 2.06272 A18 2.06211 0.00005 0.00000 0.00123 0.00124 2.06335 A19 2.10503 0.00003 0.00000 -0.00130 -0.00131 2.10372 A20 1.57421 -0.00014 0.00000 0.00980 0.00972 1.58393 A21 1.50049 -0.00027 0.00000 -0.01413 -0.01411 1.48638 A22 2.07470 0.00005 0.00000 0.00192 0.00191 2.07661 A23 2.07861 -0.00012 0.00000 -0.00348 -0.00344 2.07517 A24 1.98466 0.00023 0.00000 0.00265 0.00265 1.98731 A25 0.99755 -0.00054 0.00000 -0.00285 -0.00293 0.99463 A26 1.59189 -0.00053 0.00000 -0.01979 -0.01981 1.57208 A27 2.13851 0.00032 0.00000 0.00371 0.00347 2.14198 A28 1.48837 -0.00009 0.00000 0.00850 0.00856 1.49692 A29 2.07659 0.00008 0.00000 -0.00404 -0.00403 2.07256 A30 2.07551 -0.00001 0.00000 0.00299 0.00298 2.07849 A31 1.98236 0.00011 0.00000 0.00698 0.00693 1.98929 A32 0.99760 -0.00020 0.00000 -0.00103 -0.00119 0.99641 D1 -0.29807 -0.00038 0.00000 -0.01988 -0.01988 -0.31795 D2 -2.87483 0.00033 0.00000 -0.00279 -0.00277 -2.87760 D3 1.17220 0.00002 0.00000 -0.00079 -0.00081 1.17139 D4 -3.08637 -0.00053 0.00000 -0.02189 -0.02187 -3.10825 D5 0.62005 0.00018 0.00000 -0.00480 -0.00476 0.61530 D6 -1.61610 -0.00013 0.00000 -0.00280 -0.00281 -1.61890 D7 2.87535 -0.00035 0.00000 -0.01240 -0.01239 2.86295 D8 0.32157 -0.00021 0.00000 -0.01483 -0.01484 0.30673 D9 -1.16857 0.00033 0.00000 -0.00570 -0.00570 -1.17427 D10 -0.61968 -0.00023 0.00000 -0.01017 -0.01019 -0.62987 D11 3.10973 -0.00009 0.00000 -0.01261 -0.01263 3.09709 D12 1.61958 0.00045 0.00000 -0.00348 -0.00349 1.61609 D13 -1.86962 -0.00023 0.00000 0.00040 0.00046 -1.86916 D14 1.81086 0.00031 0.00000 0.01407 0.01400 1.82486 D15 0.08261 -0.00013 0.00000 -0.01955 -0.01969 0.06293 D16 2.01662 -0.00018 0.00000 0.02121 0.02121 2.03783 D17 -2.19169 0.00014 0.00000 0.02875 0.02861 -2.16308 D18 -0.18524 0.00027 0.00000 0.04443 0.04457 -0.14067 D19 2.01360 0.00010 0.00000 0.02598 0.02600 2.03960 D20 -0.18607 0.00027 0.00000 0.04526 0.04525 -0.14082 D21 -2.19406 0.00013 0.00000 0.03043 0.03038 -2.16368 D22 1.87189 0.00003 0.00000 0.00378 0.00372 1.87561 D23 -1.82886 0.00000 0.00000 0.00606 0.00603 -1.82282 D24 -2.03491 0.00010 0.00000 0.01400 0.01401 -2.02090 D25 2.17056 -0.00013 0.00000 0.01489 0.01492 2.18548 D26 -2.03529 -0.00004 0.00000 0.01415 0.01416 -2.02113 D27 2.16817 0.00006 0.00000 0.01791 0.01796 2.18613 D28 -1.17504 0.00024 0.00000 -0.00008 -0.00005 -1.17509 D29 2.87138 0.00023 0.00000 -0.00778 -0.00775 2.86363 D30 0.31718 -0.00014 0.00000 -0.01066 -0.01066 0.30652 D31 1.61389 0.00029 0.00000 0.00137 0.00139 1.61528 D32 -0.62288 0.00028 0.00000 -0.00633 -0.00632 -0.62919 D33 3.10611 -0.00009 0.00000 -0.00920 -0.00922 3.09688 D34 1.17297 -0.00007 0.00000 -0.00139 -0.00139 1.17158 D35 -2.86238 -0.00002 0.00000 -0.01311 -0.01307 -2.87545 D36 -0.31530 0.00033 0.00000 -0.00010 -0.00007 -0.31537 D37 -1.61599 -0.00010 0.00000 -0.00269 -0.00267 -1.61866 D38 0.63185 -0.00005 0.00000 -0.01441 -0.01435 0.61750 D39 -3.10426 0.00030 0.00000 -0.00139 -0.00135 -3.10561 D40 1.87031 -0.00004 0.00000 0.00513 0.00507 1.87537 D41 -1.82860 0.00020 0.00000 0.00588 0.00588 -1.82272 D42 0.08322 -0.00011 0.00000 -0.02010 -0.02015 0.06307 D43 -1.87934 0.00032 0.00000 0.00944 0.00945 -1.86988 D44 1.82669 0.00002 0.00000 -0.00186 -0.00187 1.82483 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.048995 0.001800 NO RMS Displacement 0.013085 0.001200 NO Predicted change in Energy=-7.262325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037388 1.947828 -0.106059 2 1 0 0.062646 2.646189 0.711925 3 6 0 1.224368 1.332551 -0.480632 4 1 0 2.160063 1.763176 -0.170340 5 1 0 1.268174 0.833456 -1.431015 6 6 0 -1.186867 1.393515 -0.458174 7 1 0 -1.283084 0.908822 -1.411173 8 1 0 -2.090568 1.869033 -0.119293 9 6 0 -0.026391 -0.902234 0.293831 10 1 0 -0.045832 -1.600717 -0.524209 11 6 0 -1.218270 -0.291080 0.663452 12 1 0 -1.278224 0.198869 1.619065 13 1 0 -2.147711 -0.724113 0.337185 14 6 0 1.193838 -0.343118 0.651266 15 1 0 1.277010 0.151402 1.600753 16 1 0 2.102506 -0.817650 0.324316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.388450 2.120716 0.000000 4 H 2.131661 2.440751 1.075753 0.000000 5 H 2.124186 3.054749 1.074357 1.802539 0.000000 6 C 1.389262 2.121228 2.412111 3.379562 2.699503 7 H 2.127557 3.055647 2.707909 3.758304 2.552448 8 H 2.129456 2.435411 3.377452 4.252256 3.751558 9 C 2.878686 3.574078 2.675528 3.478570 2.768323 10 H 3.574065 4.424478 3.196774 4.038189 2.911032 11 C 2.679838 3.204785 3.148267 4.040831 3.440026 12 H 2.786709 2.934316 3.457879 4.179814 4.023659 13 H 3.479998 4.047844 4.033560 5.000111 4.149798 14 C 2.675696 3.196753 2.022373 2.458680 2.392854 15 H 2.770743 2.913530 2.393751 2.552326 3.107554 16 H 3.478189 4.038496 2.458135 2.628433 2.550186 6 7 8 9 10 6 C 0.000000 7 H 1.073495 0.000000 8 H 1.075934 1.800830 0.000000 9 C 2.680053 2.786797 3.480146 0.000000 10 H 3.204957 2.935180 4.047724 1.075847 0.000000 11 C 2.024078 2.397505 2.457576 1.389498 2.121391 12 H 2.398010 3.112298 2.543863 2.129732 3.057928 13 H 2.457675 2.543779 2.633636 2.129227 2.434816 14 C 3.148732 3.457767 4.034191 1.389003 2.121339 15 H 3.442778 4.024856 4.153239 2.125334 3.055371 16 H 4.039990 4.177900 4.999693 2.130795 2.438964 11 12 13 14 15 11 C 0.000000 12 H 1.075566 0.000000 13 H 1.076024 1.803087 0.000000 14 C 2.412700 2.709515 3.377833 0.000000 15 H 2.701989 2.555740 3.753911 1.073774 0.000000 16 H 3.379326 3.760189 4.251266 1.075990 1.802718 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 -1.412064 -0.005051 -0.278565 2 1 0 -1.803886 -0.008897 -1.280516 3 6 0 -0.974425 -1.207801 0.259634 4 1 0 -1.295713 -2.131617 -0.188232 5 1 0 -0.815440 -1.269836 1.320350 6 6 0 -0.982637 1.204288 0.253544 7 1 0 -0.835672 1.282525 1.314050 8 1 0 -1.304907 2.120577 -0.209262 9 6 0 1.412180 0.001415 0.278600 10 1 0 1.803999 -0.000558 1.280559 11 6 0 0.976898 1.208935 -0.253498 12 1 0 0.828547 1.286961 -1.315922 13 1 0 1.295112 2.126319 0.210156 14 6 0 0.980032 -1.203754 -0.260050 15 1 0 0.822861 -1.268769 -1.320268 16 1 0 1.305196 -2.124892 0.191089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900865 4.0291481 2.4702470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7123081066 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000280 -0.000175 -0.009888 Ang= 1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619304439 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330375 0.000655768 0.000245940 2 1 -0.000018288 -0.000073207 0.000093077 3 6 -0.000173730 -0.000664471 -0.000565423 4 1 -0.000030826 0.000121051 0.000112815 5 1 0.000470054 0.000101807 0.000028248 6 6 0.000058812 0.000220922 0.001090468 7 1 0.000087478 -0.000611933 -0.000307332 8 1 -0.000050123 0.000149476 -0.000172165 9 6 -0.000229690 -0.000143633 0.000266033 10 1 0.000016838 0.000115033 -0.000088429 11 6 0.000094453 0.000295553 -0.000011571 12 1 0.000186677 -0.000199703 -0.001045685 13 1 -0.000063451 -0.000050281 0.000306697 14 6 -0.000350045 -0.000027645 -0.000343258 15 1 0.000380489 0.000091153 0.000286354 16 1 -0.000048272 0.000020109 0.000104231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090468 RMS 0.000337232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739870 RMS 0.000150396 Search for a saddle point. Step number 32 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 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08236 0.00649 0.01361 0.01411 0.01566 Eigenvalues --- 0.01659 0.01859 0.02019 0.02231 0.02760 Eigenvalues --- 0.02928 0.03344 0.03647 0.04267 0.04828 Eigenvalues --- 0.05486 0.06410 0.06597 0.06972 0.07508 Eigenvalues --- 0.08528 0.09835 0.10123 0.10964 0.13846 Eigenvalues --- 0.14068 0.14320 0.19534 0.23614 0.25614 Eigenvalues --- 0.30439 0.34754 0.37695 0.38807 0.39048 Eigenvalues --- 0.39977 0.40363 0.40418 0.40467 0.46280 Eigenvalues --- 0.47385 0.55046 Eigenvectors required to have negative eigenvalues: R10 R11 R6 R7 A16 1 0.23727 0.22950 -0.21327 -0.21282 0.19905 A25 D22 D40 A27 A9 1 0.19510 -0.18495 -0.18354 0.17452 0.17246 RFO step: Lambda0=1.931506426D-07 Lambda=-3.63346766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622732 RMS(Int)= 0.00002883 Iteration 2 RMS(Cart)= 0.00003155 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00002 0.00000 0.00002 0.00002 2.03307 R2 2.62379 0.00047 0.00000 0.00154 0.00154 2.62533 R3 2.62532 -0.00005 0.00000 0.00015 0.00015 2.62547 R4 2.03288 0.00005 0.00000 0.00043 0.00043 2.03331 R5 2.03024 -0.00005 0.00000 -0.00023 -0.00023 2.03001 R6 4.52353 0.00007 0.00000 -0.00289 -0.00289 4.52064 R7 4.52184 -0.00001 0.00000 -0.00077 -0.00078 4.52106 R8 2.02861 0.00074 0.00000 0.00117 0.00117 2.02978 R9 2.03322 0.00005 0.00000 0.00013 0.00013 2.03335 R10 4.53158 -0.00034 0.00000 -0.01067 -0.01066 4.52092 R11 4.53063 0.00000 0.00000 -0.01031 -0.01030 4.52032 R12 5.88139 -0.00024 0.00000 -0.01095 -0.01097 5.87043 R13 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R14 2.62577 -0.00022 0.00000 -0.00039 -0.00039 2.62538 R15 2.62483 0.00004 0.00000 0.00053 0.00053 2.62536 R16 2.03252 -0.00055 0.00000 -0.00238 -0.00238 2.03015 R17 2.03339 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R18 2.02914 0.00024 0.00000 0.00090 0.00090 2.03004 R19 2.03333 -0.00008 0.00000 0.00005 0.00005 2.03337 A1 2.06315 0.00014 0.00000 -0.00042 -0.00042 2.06273 A2 2.06280 0.00007 0.00000 -0.00009 -0.00009 2.06271 A3 2.10385 -0.00023 0.00000 -0.00047 -0.00047 2.10338 A4 2.08104 -0.00021 0.00000 -0.00383 -0.00383 2.07721 A5 2.07073 0.00024 0.00000 0.00382 0.00382 2.07455 A6 1.57368 -0.00009 0.00000 0.00605 0.00604 1.57972 A7 1.98849 -0.00004 0.00000 -0.00211 -0.00212 1.98637 A8 1.49832 -0.00004 0.00000 -0.00519 -0.00517 1.49315 A9 2.14011 0.00006 0.00000 0.00091 0.00087 2.14097 A10 0.99722 0.00000 0.00000 -0.00131 -0.00133 0.99589 A11 2.07618 0.00005 0.00000 -0.00157 -0.00157 2.07461 A12 2.07601 -0.00006 0.00000 0.00092 0.00093 2.07694 A13 1.58359 0.00010 0.00000 -0.00402 -0.00404 1.57955 A14 1.98655 0.00003 0.00000 0.00018 0.00018 1.98673 A15 1.48604 0.00021 0.00000 0.00717 0.00717 1.49321 A16 0.99483 0.00009 0.00000 0.00129 0.00127 0.99609 A17 2.06272 0.00002 0.00000 0.00011 0.00011 2.06283 A18 2.06335 -0.00001 0.00000 -0.00054 -0.00054 2.06281 A19 2.10372 -0.00002 0.00000 -0.00052 -0.00053 2.10318 A20 1.58393 -0.00002 0.00000 -0.00430 -0.00432 1.57961 A21 1.48638 0.00010 0.00000 0.00706 0.00707 1.49345 A22 2.07661 -0.00010 0.00000 -0.00204 -0.00204 2.07456 A23 2.07517 0.00010 0.00000 0.00169 0.00170 2.07687 A24 1.98731 -0.00010 0.00000 -0.00076 -0.00076 1.98655 A25 0.99463 0.00016 0.00000 0.00124 0.00122 0.99585 A26 1.57208 0.00010 0.00000 0.00782 0.00781 1.57989 A27 2.14198 -0.00005 0.00000 -0.00128 -0.00132 2.14065 A28 1.49692 -0.00001 0.00000 -0.00394 -0.00393 1.49300 A29 2.07256 0.00005 0.00000 0.00214 0.00214 2.07470 A30 2.07849 0.00002 0.00000 -0.00162 -0.00162 2.07687 A31 1.98929 -0.00009 0.00000 -0.00263 -0.00263 1.98666 A32 0.99641 -0.00002 0.00000 -0.00031 -0.00033 0.99608 D1 -0.31795 0.00000 0.00000 0.00246 0.00246 -0.31549 D2 -2.87760 0.00003 0.00000 0.00704 0.00705 -2.87055 D3 1.17139 -0.00008 0.00000 0.00007 0.00006 1.17145 D4 -3.10825 0.00006 0.00000 0.00557 0.00558 -3.10267 D5 0.61530 0.00009 0.00000 0.01015 0.01016 0.62546 D6 -1.61890 -0.00002 0.00000 0.00318 0.00318 -1.61573 D7 2.86295 0.00020 0.00000 0.00808 0.00809 2.87104 D8 0.30673 0.00014 0.00000 0.00887 0.00887 0.31560 D9 -1.17427 -0.00016 0.00000 0.00294 0.00294 -1.17133 D10 -0.62987 0.00015 0.00000 0.00491 0.00491 -0.62496 D11 3.09709 0.00010 0.00000 0.00570 0.00569 3.10279 D12 1.61609 -0.00020 0.00000 -0.00023 -0.00024 1.61585 D13 -1.86916 -0.00004 0.00000 -0.00448 -0.00448 -1.87364 D14 1.82486 0.00004 0.00000 0.00055 0.00055 1.82541 D15 0.06293 0.00009 0.00000 0.00843 0.00843 0.07136 D16 2.03783 0.00008 0.00000 -0.00877 -0.00876 2.02907 D17 -2.16308 -0.00012 0.00000 -0.01291 -0.01292 -2.17600 D18 -0.14067 -0.00018 0.00000 -0.01876 -0.01877 -0.15944 D19 2.03960 -0.00005 0.00000 -0.01033 -0.01032 2.02927 D20 -0.14082 -0.00017 0.00000 -0.01861 -0.01860 -0.15942 D21 -2.16368 -0.00004 0.00000 -0.01246 -0.01246 -2.17614 D22 1.87561 -0.00002 0.00000 -0.00207 -0.00208 1.87353 D23 -1.82282 0.00000 0.00000 -0.00255 -0.00254 -1.82537 D24 -2.02090 -0.00015 0.00000 -0.00860 -0.00860 -2.02950 D25 2.18548 -0.00008 0.00000 -0.00966 -0.00965 2.17583 D26 -2.02113 -0.00005 0.00000 -0.00845 -0.00844 -2.02957 D27 2.18613 -0.00015 0.00000 -0.01031 -0.01029 2.17584 D28 -1.17509 0.00005 0.00000 0.00366 0.00366 -1.17143 D29 2.86363 -0.00006 0.00000 0.00701 0.00702 2.87065 D30 0.30652 0.00015 0.00000 0.00929 0.00929 0.31581 D31 1.61528 0.00002 0.00000 0.00051 0.00051 1.61578 D32 -0.62919 -0.00009 0.00000 0.00387 0.00387 -0.62533 D33 3.09688 0.00013 0.00000 0.00614 0.00613 3.10302 D34 1.17158 -0.00004 0.00000 -0.00003 -0.00003 1.17155 D35 -2.87545 -0.00001 0.00000 0.00479 0.00479 -2.87066 D36 -0.31537 -0.00008 0.00000 0.00004 0.00004 -0.31533 D37 -1.61866 -0.00002 0.00000 0.00299 0.00299 -1.61566 D38 0.61750 0.00002 0.00000 0.00781 0.00782 0.62532 D39 -3.10561 -0.00006 0.00000 0.00306 0.00307 -3.10254 D40 1.87537 0.00003 0.00000 -0.00162 -0.00162 1.87375 D41 -1.82272 -0.00011 0.00000 -0.00297 -0.00296 -1.82568 D42 0.06307 0.00008 0.00000 0.00828 0.00827 0.07134 D43 -1.86988 -0.00007 0.00000 -0.00391 -0.00390 -1.87379 D44 1.82483 -0.00004 0.00000 0.00039 0.00039 1.82522 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.020251 0.001800 NO RMS Displacement 0.006225 0.001200 NO Predicted change in Energy=-1.812678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035082 1.948185 -0.106026 2 1 0 0.057502 2.646075 0.712456 3 6 0 1.224541 1.333884 -0.477350 4 1 0 2.156921 1.767059 -0.159920 5 1 0 1.277788 0.840005 -1.429838 6 6 0 -1.187292 1.390398 -0.459494 7 1 0 -1.277649 0.899531 -1.410602 8 1 0 -2.093402 1.866957 -0.128386 9 6 0 -0.029048 -0.902500 0.293592 10 1 0 -0.051635 -1.600483 -0.524797 11 6 0 -1.218346 -0.287919 0.665058 12 1 0 -1.271327 0.206185 1.617524 13 1 0 -2.150695 -0.721385 0.347901 14 6 0 1.193312 -0.344750 0.646939 15 1 0 1.283931 0.145985 1.598243 16 1 0 2.099361 -0.821296 0.315596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389266 2.121194 0.000000 4 H 2.130238 2.437472 1.075980 0.000000 5 H 2.127172 3.056209 1.074237 1.801387 0.000000 6 C 1.389339 2.121251 2.412561 3.378665 2.705757 7 H 2.127171 3.056210 2.705657 3.756738 2.556203 8 H 2.130151 2.437299 3.378563 4.251614 3.756771 9 C 2.879273 3.574258 2.677173 3.480040 2.777473 10 H 3.574343 4.424473 3.200217 4.043660 2.922746 11 C 2.676904 3.199743 3.146910 4.036825 3.448404 12 H 2.777030 2.921985 3.448124 4.165155 4.023199 13 H 3.479983 4.043368 4.037003 5.000580 4.165669 14 C 2.676940 3.199905 2.020598 2.457499 2.392443 15 H 2.777064 2.922190 2.392220 2.545806 3.106602 16 H 3.479804 4.043432 2.457412 2.632301 2.545867 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.076001 1.801512 0.000000 9 C 2.676947 2.776796 3.479873 0.000000 10 H 3.199898 2.921956 4.043402 1.075849 0.000000 11 C 2.020477 2.392053 2.457390 1.389290 2.121272 12 H 2.392368 3.106496 2.546012 2.127260 3.056344 13 H 2.457572 2.545960 2.632423 2.130056 2.437308 14 C 3.146777 3.447805 4.036740 1.389282 2.121255 15 H 3.448157 4.022770 4.165258 2.127288 3.056336 16 H 4.036637 4.164756 5.000308 2.130071 2.437247 11 12 13 14 15 11 C 0.000000 12 H 1.074308 0.000000 13 H 1.075990 1.801560 0.000000 14 C 2.412396 2.705552 3.378411 0.000000 15 H 2.705643 2.556040 3.756641 1.074250 0.000000 16 H 3.378431 3.756630 4.251353 1.076015 1.801595 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 -1.412596 0.001490 -0.277531 2 1 0 -1.804657 0.002020 -1.279406 3 6 0 -0.978477 -1.205287 0.256596 4 1 0 -1.303307 -2.124482 -0.198708 5 1 0 -0.824567 -1.277414 1.317300 6 6 0 -0.975785 1.207272 0.256837 7 1 0 -0.821278 1.278786 1.317372 8 1 0 -1.298830 2.127130 -0.198445 9 6 0 1.412659 -0.001426 0.277575 10 1 0 1.804842 -0.001791 1.279394 11 6 0 0.978319 1.205198 -0.256779 12 1 0 0.824184 1.277064 -1.317541 13 1 0 1.303513 2.124356 0.198360 14 6 0 0.975845 -1.207197 -0.256666 15 1 0 0.821520 -1.278975 -1.317348 16 1 0 1.298801 -2.126994 0.198835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905556 4.0331452 2.4712966 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7510422879 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000050 -0.000362 0.001684 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619322367 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015488 0.000004169 0.000057755 2 1 -0.000003728 -0.000003530 0.000005629 3 6 -0.000059787 -0.000016491 -0.000078376 4 1 -0.000004232 0.000002119 0.000028759 5 1 0.000005654 -0.000032230 0.000005100 6 6 0.000085443 0.000013617 0.000076765 7 1 -0.000030931 -0.000030821 -0.000086610 8 1 -0.000000170 -0.000019763 -0.000007462 9 6 0.000033215 0.000046731 -0.000031819 10 1 -0.000000546 0.000006105 -0.000007827 11 6 0.000017523 0.000014183 0.000081292 12 1 -0.000012673 -0.000010646 -0.000049196 13 1 -0.000015418 0.000032684 -0.000011069 14 6 -0.000009889 -0.000029519 0.000013049 15 1 0.000011446 -0.000002507 -0.000011551 16 1 -0.000000418 0.000025898 0.000015560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086610 RMS 0.000034394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061169 RMS 0.000017588 Search for a saddle point. Step number 33 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 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08354 0.00639 0.01369 0.01426 0.01561 Eigenvalues --- 0.01686 0.02001 0.02092 0.02319 0.02759 Eigenvalues --- 0.02940 0.03422 0.03749 0.04304 0.04740 Eigenvalues --- 0.05484 0.06428 0.06635 0.07146 0.07533 Eigenvalues --- 0.08560 0.10085 0.10116 0.10940 0.13838 Eigenvalues --- 0.14053 0.14439 0.19675 0.23739 0.25767 Eigenvalues --- 0.30457 0.34796 0.37767 0.38820 0.39050 Eigenvalues --- 0.39977 0.40365 0.40424 0.40464 0.46292 Eigenvalues --- 0.47585 0.55062 Eigenvectors required to have negative eigenvalues: R10 R11 R6 R7 A16 1 -0.24818 -0.23215 0.21518 0.21290 -0.20044 A25 D22 D40 A27 R3 1 -0.19312 0.18752 0.18272 -0.17079 0.16993 RFO step: Lambda0=5.053599546D-09 Lambda=-2.67612280D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032472 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R3 2.62547 -0.00005 0.00000 -0.00015 -0.00015 2.62532 R4 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R5 2.03001 0.00000 0.00000 -0.00002 -0.00002 2.03000 R6 4.52064 0.00000 0.00000 0.00002 0.00002 4.52067 R7 4.52106 -0.00001 0.00000 -0.00023 -0.00023 4.52083 R8 2.02978 0.00006 0.00000 0.00036 0.00036 2.03014 R9 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R10 4.52092 -0.00004 0.00000 -0.00023 -0.00023 4.52069 R11 4.52032 0.00000 0.00000 0.00034 0.00034 4.52066 R12 5.87043 0.00002 0.00000 0.00013 0.00013 5.87055 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62538 0.00001 0.00000 -0.00003 -0.00003 2.62535 R15 2.62536 -0.00003 0.00000 -0.00002 -0.00002 2.62534 R16 2.03015 -0.00005 0.00000 -0.00018 -0.00018 2.02997 R17 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R18 2.03004 -0.00002 0.00000 0.00003 0.00003 2.03007 R19 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 A1 2.06273 0.00002 0.00000 0.00013 0.00013 2.06286 A2 2.06271 0.00001 0.00000 0.00017 0.00017 2.06289 A3 2.10338 -0.00003 0.00000 -0.00032 -0.00032 2.10306 A4 2.07721 -0.00003 0.00000 -0.00017 -0.00017 2.07705 A5 2.07455 0.00002 0.00000 0.00020 0.00020 2.07475 A6 1.57972 -0.00001 0.00000 -0.00025 -0.00025 1.57947 A7 1.98637 0.00001 0.00000 0.00017 0.00017 1.98654 A8 1.49315 -0.00002 0.00000 -0.00025 -0.00025 1.49290 A9 2.14097 0.00000 0.00000 0.00006 0.00006 2.14103 A10 0.99589 -0.00001 0.00000 -0.00006 -0.00006 0.99583 A11 2.07461 0.00001 0.00000 0.00023 0.00023 2.07483 A12 2.07694 0.00000 0.00000 0.00020 0.00020 2.07714 A13 1.57955 0.00000 0.00000 0.00004 0.00004 1.57959 A14 1.98673 -0.00002 0.00000 -0.00026 -0.00026 1.98647 A15 1.49321 -0.00001 0.00000 -0.00038 -0.00038 1.49283 A16 0.99609 -0.00003 0.00000 -0.00016 -0.00016 0.99593 A17 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A18 2.06281 0.00000 0.00000 0.00004 0.00004 2.06286 A19 2.10318 0.00000 0.00000 -0.00009 -0.00009 2.10310 A20 1.57961 -0.00002 0.00000 0.00006 0.00006 1.57967 A21 1.49345 -0.00003 0.00000 -0.00052 -0.00052 1.49293 A22 2.07456 0.00001 0.00000 0.00028 0.00028 2.07484 A23 2.07687 0.00002 0.00000 0.00020 0.00020 2.07707 A24 1.98655 -0.00002 0.00000 -0.00020 -0.00020 1.98635 A25 0.99585 -0.00002 0.00000 0.00007 0.00007 0.99591 A26 1.57989 -0.00003 0.00000 -0.00049 -0.00049 1.57941 A27 2.14065 0.00002 0.00000 0.00022 0.00022 2.14087 A28 1.49300 0.00000 0.00000 -0.00005 -0.00005 1.49295 A29 2.07470 0.00001 0.00000 0.00016 0.00016 2.07485 A30 2.07687 0.00002 0.00000 0.00024 0.00024 2.07711 A31 1.98666 -0.00002 0.00000 -0.00018 -0.00018 1.98648 A32 0.99608 -0.00002 0.00000 -0.00017 -0.00017 0.99591 D1 -0.31549 0.00001 0.00000 -0.00011 -0.00011 -0.31560 D2 -2.87055 -0.00001 0.00000 -0.00054 -0.00054 -2.87109 D3 1.17145 -0.00002 0.00000 -0.00053 -0.00053 1.17093 D4 -3.10267 0.00000 0.00000 -0.00008 -0.00008 -3.10275 D5 0.62546 -0.00002 0.00000 -0.00051 -0.00051 0.62494 D6 -1.61573 -0.00002 0.00000 -0.00050 -0.00050 -1.61623 D7 2.87104 -0.00001 0.00000 0.00005 0.00005 2.87109 D8 0.31560 0.00000 0.00000 -0.00017 -0.00017 0.31543 D9 -1.17133 0.00001 0.00000 0.00025 0.00025 -1.17108 D10 -0.62496 0.00000 0.00000 0.00001 0.00001 -0.62495 D11 3.10279 0.00001 0.00000 -0.00021 -0.00021 3.10258 D12 1.61585 0.00002 0.00000 0.00022 0.00022 1.61607 D13 -1.87364 -0.00001 0.00000 -0.00004 -0.00004 -1.87368 D14 1.82541 -0.00001 0.00000 -0.00034 -0.00034 1.82508 D15 0.07136 0.00000 0.00000 -0.00017 -0.00017 0.07119 D16 2.02907 0.00002 0.00000 0.00046 0.00046 2.02953 D17 -2.17600 -0.00001 0.00000 0.00033 0.00033 -2.17567 D18 -0.15944 0.00000 0.00000 0.00037 0.00037 -0.15907 D19 2.02927 -0.00001 0.00000 0.00027 0.00027 2.02955 D20 -0.15942 -0.00001 0.00000 0.00036 0.00036 -0.15906 D21 -2.17614 0.00001 0.00000 0.00056 0.00056 -2.17559 D22 1.87353 0.00002 0.00000 0.00002 0.00002 1.87356 D23 -1.82537 0.00002 0.00000 0.00037 0.00037 -1.82500 D24 -2.02950 -0.00001 0.00000 0.00030 0.00030 -2.02920 D25 2.17583 -0.00001 0.00000 0.00009 0.00009 2.17592 D26 -2.02957 0.00001 0.00000 0.00026 0.00026 -2.02932 D27 2.17584 -0.00001 0.00000 0.00004 0.00004 2.17588 D28 -1.17143 0.00003 0.00000 0.00036 0.00036 -1.17107 D29 2.87065 -0.00001 0.00000 0.00025 0.00025 2.87090 D30 0.31581 -0.00001 0.00000 -0.00021 -0.00021 0.31560 D31 1.61578 0.00003 0.00000 0.00025 0.00025 1.61603 D32 -0.62533 0.00000 0.00000 0.00014 0.00014 -0.62519 D33 3.10302 -0.00001 0.00000 -0.00032 -0.00032 3.10270 D34 1.17155 -0.00001 0.00000 -0.00045 -0.00045 1.17110 D35 -2.87066 0.00000 0.00000 -0.00046 -0.00046 -2.87112 D36 -0.31533 0.00001 0.00000 -0.00012 -0.00012 -0.31545 D37 -1.61566 -0.00002 0.00000 -0.00033 -0.00033 -1.61600 D38 0.62532 -0.00001 0.00000 -0.00035 -0.00035 0.62497 D39 -3.10254 0.00000 0.00000 0.00000 0.00000 -3.10254 D40 1.87375 0.00000 0.00000 0.00001 0.00001 1.87376 D41 -1.82568 0.00002 0.00000 0.00056 0.00056 -1.82512 D42 0.07134 0.00000 0.00000 -0.00016 -0.00016 0.07118 D43 -1.87379 0.00002 0.00000 0.00023 0.00023 -1.87355 D44 1.82522 0.00000 0.00000 -0.00022 -0.00022 1.82500 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.312738D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,15) 2.3922 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0741 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,12) 2.3924 -DE/DX = 0.0 ! ! R11 R(7,11) 2.3921 -DE/DX = 0.0 ! ! R12 R(7,12) 3.1065 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R17 R(11,13) 1.076 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1857 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1848 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5149 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0155 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.863 -DE/DX = 0.0 ! ! A6 A(1,3,15) 90.5112 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8107 -DE/DX = 0.0 ! ! A8 A(4,3,15) 85.5511 -DE/DX = 0.0 ! ! A9 A(5,3,15) 122.6688 -DE/DX = 0.0 ! ! A10 A(3,5,14) 57.0604 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8662 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.9997 -DE/DX = 0.0 ! ! A13 A(1,6,12) 90.5017 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8312 -DE/DX = 0.0 ! ! A15 A(8,6,12) 85.5548 -DE/DX = 0.0 ! ! A16 A(6,7,11) 57.072 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1914 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1905 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.5036 -DE/DX = 0.0 ! ! A20 A(7,11,9) 90.5048 -DE/DX = 0.0 ! ! A21 A(7,11,13) 85.5683 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8638 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.9958 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8209 -DE/DX = 0.0 ! ! A25 A(6,12,11) 57.058 -DE/DX = 0.0 ! ! A26 A(5,14,9) 90.5212 -DE/DX = 0.0 ! ! A27 A(5,14,15) 122.6504 -DE/DX = 0.0 ! ! A28 A(5,14,16) 85.5425 -DE/DX = 0.0 ! ! A29 A(9,14,15) 118.8715 -DE/DX = 0.0 ! ! A30 A(9,14,16) 118.996 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! A32 A(3,15,14) 57.0712 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0762 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4705 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) 67.1192 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7698 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.836 -DE/DX = 0.0 ! ! D6 D(6,1,3,15) -92.5743 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4985 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0828 -DE/DX = 0.0 ! ! D9 D(2,1,6,12) -67.1122 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8078 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7765 -DE/DX = 0.0 ! ! D12 D(3,1,6,12) 92.5816 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) -107.3518 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) 104.5885 -DE/DX = 0.0 ! ! D15 D(15,3,5,14) 4.0886 -DE/DX = 0.0 ! ! D16 D(1,3,15,14) 116.257 -DE/DX = 0.0 ! ! D17 D(4,3,15,14) -124.6756 -DE/DX = 0.0 ! ! D18 D(5,3,15,14) -9.1355 -DE/DX = 0.0 ! ! D19 D(3,5,14,9) 116.2689 -DE/DX = 0.0 ! ! D20 D(3,5,14,15) -9.1339 -DE/DX = 0.0 ! ! D21 D(3,5,14,16) -124.6839 -DE/DX = 0.0 ! ! D22 D(1,6,7,11) 107.3456 -DE/DX = 0.0 ! ! D23 D(8,6,7,11) -104.5858 -DE/DX = 0.0 ! ! D24 D(1,6,12,11) -116.2819 -DE/DX = 0.0 ! ! D25 D(8,6,12,11) 124.6659 -DE/DX = 0.0 ! ! D26 D(6,7,11,9) -116.2861 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 124.6664 -DE/DX = 0.0 ! ! D28 D(10,9,11,7) -67.1179 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) 164.4761 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) 18.0944 -DE/DX = 0.0 ! ! D31 D(14,9,11,7) 92.5774 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -35.8286 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 177.7897 -DE/DX = 0.0 ! ! D34 D(10,9,14,5) 67.1247 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) -164.4766 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) -18.0671 -DE/DX = 0.0 ! ! D37 D(11,9,14,5) -92.5707 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) 35.828 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) -177.7625 -DE/DX = 0.0 ! ! D40 D(9,11,12,6) 107.3581 -DE/DX = 0.0 ! ! D41 D(13,11,12,6) -104.6037 -DE/DX = 0.0 ! ! D42 D(5,14,15,3) 4.0872 -DE/DX = 0.0 ! ! D43 D(9,14,15,3) -107.36 -DE/DX = 0.0 ! ! D44 D(16,14,15,3) 104.5773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035082 1.948185 -0.106026 2 1 0 0.057502 2.646075 0.712456 3 6 0 1.224541 1.333884 -0.477350 4 1 0 2.156921 1.767059 -0.159920 5 1 0 1.277788 0.840005 -1.429838 6 6 0 -1.187292 1.390398 -0.459494 7 1 0 -1.277649 0.899531 -1.410602 8 1 0 -2.093402 1.866957 -0.128386 9 6 0 -0.029048 -0.902500 0.293592 10 1 0 -0.051635 -1.600483 -0.524797 11 6 0 -1.218346 -0.287919 0.665058 12 1 0 -1.271327 0.206185 1.617524 13 1 0 -2.150695 -0.721385 0.347901 14 6 0 1.193312 -0.344750 0.646939 15 1 0 1.283931 0.145985 1.598243 16 1 0 2.099361 -0.821296 0.315596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389266 2.121194 0.000000 4 H 2.130238 2.437472 1.075980 0.000000 5 H 2.127172 3.056209 1.074237 1.801387 0.000000 6 C 1.389339 2.121251 2.412561 3.378665 2.705757 7 H 2.127171 3.056210 2.705657 3.756738 2.556203 8 H 2.130151 2.437299 3.378563 4.251614 3.756771 9 C 2.879273 3.574258 2.677173 3.480040 2.777473 10 H 3.574343 4.424473 3.200217 4.043660 2.922746 11 C 2.676904 3.199743 3.146910 4.036825 3.448404 12 H 2.777030 2.921985 3.448124 4.165155 4.023199 13 H 3.479983 4.043368 4.037003 5.000580 4.165669 14 C 2.676940 3.199905 2.020598 2.457499 2.392443 15 H 2.777064 2.922190 2.392220 2.545806 3.106602 16 H 3.479804 4.043432 2.457412 2.632301 2.545867 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.076001 1.801512 0.000000 9 C 2.676947 2.776796 3.479873 0.000000 10 H 3.199898 2.921956 4.043402 1.075849 0.000000 11 C 2.020477 2.392053 2.457390 1.389290 2.121272 12 H 2.392368 3.106496 2.546012 2.127260 3.056344 13 H 2.457572 2.545960 2.632423 2.130056 2.437308 14 C 3.146777 3.447805 4.036740 1.389282 2.121255 15 H 3.448157 4.022770 4.165258 2.127288 3.056336 16 H 4.036637 4.164756 5.000308 2.130071 2.437247 11 12 13 14 15 11 C 0.000000 12 H 1.074308 0.000000 13 H 1.075990 1.801560 0.000000 14 C 2.412396 2.705552 3.378411 0.000000 15 H 2.705643 2.556040 3.756641 1.074250 0.000000 16 H 3.378431 3.756630 4.251353 1.076015 1.801595 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 -1.412596 0.001490 -0.277531 2 1 0 -1.804657 0.002020 -1.279406 3 6 0 -0.978477 -1.205287 0.256596 4 1 0 -1.303307 -2.124482 -0.198708 5 1 0 -0.824567 -1.277414 1.317300 6 6 0 -0.975785 1.207272 0.256837 7 1 0 -0.821278 1.278786 1.317372 8 1 0 -1.298830 2.127130 -0.198445 9 6 0 1.412659 -0.001426 0.277575 10 1 0 1.804842 -0.001791 1.279394 11 6 0 0.978319 1.205198 -0.256779 12 1 0 0.824184 1.277064 -1.317541 13 1 0 1.303513 2.124356 0.198360 14 6 0 0.975845 -1.207197 -0.256666 15 1 0 0.821520 -1.278975 -1.317348 16 1 0 1.298801 -2.126994 0.198835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905556 4.0331452 2.4712966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03225 -0.95521 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74763 -0.65470 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33712 -0.28106 Alpha virt. eigenvalues -- 0.14411 0.20674 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34113 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41865 0.53024 0.53984 Alpha virt. eigenvalues -- 0.57304 0.57357 0.88000 0.88837 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97950 0.98266 1.06958 1.07130 Alpha virt. eigenvalues -- 1.07487 1.09166 1.12137 1.14695 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28950 1.29580 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40627 1.41951 1.43381 Alpha virt. eigenvalues -- 1.45961 1.48854 1.61271 1.62718 1.67686 Alpha virt. eigenvalues -- 1.77725 1.95838 2.00043 2.28241 2.30797 Alpha virt. eigenvalues -- 2.75387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303699 0.407678 0.438456 -0.044469 -0.049753 0.438418 2 H 0.407678 0.468779 -0.042391 -0.002380 0.002276 -0.042387 3 C 0.438456 -0.042391 5.373007 0.387644 0.397074 -0.112775 4 H -0.044469 -0.002380 0.387644 0.471757 -0.024092 0.003383 5 H -0.049753 0.002276 0.397074 -0.024092 0.474432 0.000552 6 C 0.438418 -0.042387 -0.112775 0.003383 0.000552 5.373016 7 H -0.049744 0.002275 0.000559 -0.000042 0.001855 0.397078 8 H -0.044487 -0.002379 0.003384 -0.000062 -0.000042 0.387648 9 C -0.052614 0.000010 -0.055746 0.001082 -0.006381 -0.055789 10 H 0.000009 0.000004 0.000217 -0.000016 0.000396 0.000216 11 C -0.055779 0.000215 -0.018433 0.000187 0.000460 0.093395 12 H -0.006389 0.000398 0.000460 -0.000011 -0.000005 -0.021005 13 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010538 14 C -0.055779 0.000218 0.093289 -0.010533 -0.020985 -0.018440 15 H -0.006390 0.000397 -0.021005 -0.000563 0.000958 0.000460 16 H 0.001083 -0.000016 -0.010537 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049744 -0.044487 -0.052614 0.000009 -0.055779 -0.006389 2 H 0.002275 -0.002379 0.000010 0.000004 0.000215 0.000398 3 C 0.000559 0.003384 -0.055746 0.000217 -0.018433 0.000460 4 H -0.000042 -0.000062 0.001082 -0.000016 0.000187 -0.000011 5 H 0.001855 -0.000042 -0.006381 0.000396 0.000460 -0.000005 6 C 0.397078 0.387648 -0.055789 0.000216 0.093395 -0.021005 7 H 0.474357 -0.024064 -0.006386 0.000397 -0.021009 0.000959 8 H -0.024064 0.471740 0.001083 -0.000016 -0.010542 -0.000562 9 C -0.006386 0.001083 5.303744 0.407691 0.438364 -0.049742 10 H 0.000397 -0.000016 0.407691 0.468740 -0.042381 0.002275 11 C -0.021009 -0.010542 0.438364 -0.042381 5.373080 0.397075 12 H 0.000959 -0.000562 -0.049742 0.002275 0.397075 0.474433 13 H -0.000562 -0.000291 -0.044497 -0.002380 0.387645 -0.024074 14 C 0.000461 0.000187 0.438467 -0.042379 -0.112832 0.000553 15 H -0.000005 -0.000011 -0.049734 0.002274 0.000554 0.001855 16 H -0.000011 0.000000 -0.044500 -0.002380 0.003386 -0.000042 13 14 15 16 1 C 0.001082 -0.055779 -0.006390 0.001083 2 H -0.000016 0.000218 0.000397 -0.000016 3 C 0.000187 0.093289 -0.021005 -0.010537 4 H 0.000000 -0.010533 -0.000563 -0.000291 5 H -0.000011 -0.020985 0.000958 -0.000563 6 C -0.010538 -0.018440 0.000460 0.000187 7 H -0.000562 0.000461 -0.000005 -0.000011 8 H -0.000291 0.000187 -0.000011 0.000000 9 C -0.044497 0.438467 -0.049734 -0.044500 10 H -0.002380 -0.042379 0.002274 -0.002380 11 C 0.387645 -0.112832 0.000554 0.003386 12 H -0.024074 0.000553 0.001855 -0.000042 13 H 0.471780 0.003386 -0.000042 -0.000062 14 C 0.003386 5.373024 0.397084 0.387642 15 H -0.000042 0.397084 0.474389 -0.024070 16 H -0.000062 0.387642 -0.024070 0.471783 Mulliken charges: 1 1 C -0.225022 2 H 0.207319 3 C -0.433389 4 H 0.218406 5 H 0.223828 6 C -0.433418 7 H 0.223882 8 H 0.218414 9 C -0.225052 10 H 0.207331 11 C -0.433386 12 H 0.223822 13 H 0.218392 14 C -0.433366 15 H 0.223848 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017703 3 C 0.008844 6 C 0.008878 9 C -0.017721 11 C 0.008829 14 C 0.008873 Electronic spatial extent (au): = 569.9395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3704 YY= -35.6429 ZZ= -36.8780 XY= 0.0101 XZ= 2.0261 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4066 YY= 3.3208 ZZ= 2.0858 XY= 0.0101 XZ= 2.0261 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0016 ZZZ= -0.0001 XYY= -0.0015 XXY= 0.0021 XXZ= 0.0017 XZZ= 0.0004 YZZ= -0.0008 YYZ= 0.0005 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6940 YYYY= -308.2497 ZZZZ= -86.4881 XXXY= 0.0682 XXXZ= 13.2470 YYYX= 0.0240 YYYZ= -0.0154 ZZZX= 2.6526 ZZZY= -0.0028 XXYY= -111.4840 XXZZ= -73.4716 YYZZ= -68.8280 XXYZ= -0.0077 YYXZ= 4.0274 ZZXY= 0.0029 N-N= 2.317510422879D+02 E-N=-1.001842651710D+03 KE= 2.312263298120D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|ZG1312|24-Nov-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.0350821895,1.9481849181,- 0.1060262267|H,0.0575020561,2.6460748056,0.7124562692|C,1.2245414274,1 .3338841775,-0.4773498413|H,2.156921223,1.7670585757,-0.1599199072|H,1 .2777882453,0.8400047981,-1.4298378306|C,-1.1872917052,1.3903976609,-0 .4594940376|H,-1.2776490586,0.8995306459,-1.4106017893|H,-2.0934020312 ,1.8669572801,-0.128386243|C,-0.0290481127,-0.9025001892,0.2935922186| H,-0.0516345547,-1.6004827658,-0.5247967761|C,-1.2183464576,-0.2879191 823,0.6650575522|H,-1.2713270959,0.206184816,1.6175240154|H,-2.1506953 787,-0.7213853765,0.3479013758|C,1.1933120413,-0.3447504091,0.64693919 9|H,1.2839314609,0.1459853539,1.5982434945|H,2.0993605411,-0.821296159 ,0.3155956869||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD =2.998e-009|RMSF=3.439e-005|Dipole=0.0000114,0.0000046,-0.0000229|Quad rupole=2.4671268,-2.4906367,0.0235098,-0.0944076,0.0495984,2.9054615|P G=C01 [X(C6H10)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:18:21 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0350821895,1.9481849181,-0.1060262267 H,0,0.0575020561,2.6460748056,0.7124562692 C,0,1.2245414274,1.3338841775,-0.4773498413 H,0,2.156921223,1.7670585757,-0.1599199072 H,0,1.2777882453,0.8400047981,-1.4298378306 C,0,-1.1872917052,1.3903976609,-0.4594940376 H,0,-1.2776490586,0.8995306459,-1.4106017893 H,0,-2.0934020312,1.8669572801,-0.128386243 C,0,-0.0290481127,-0.9025001892,0.2935922186 H,0,-0.0516345547,-1.6004827658,-0.5247967761 C,0,-1.2183464576,-0.2879191823,0.6650575522 H,0,-1.2713270959,0.206184816,1.6175240154 H,0,-2.1506953787,-0.7213853765,0.3479013758 C,0,1.1933120413,-0.3447504091,0.646939199 H,0,1.2839314609,0.1459853539,1.5982434945 H,0,2.0993605411,-0.821296159,0.3155956869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.3924 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,12) 2.3924 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.3921 calculate D2E/DX2 analytically ! ! R12 R(7,12) 3.1065 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1857 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1848 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5149 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0155 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.863 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 90.5112 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8107 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 85.5511 calculate D2E/DX2 analytically ! ! A9 A(5,3,15) 122.6688 calculate D2E/DX2 analytically ! ! A10 A(3,5,14) 57.0604 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.8662 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.9997 calculate D2E/DX2 analytically ! ! A13 A(1,6,12) 90.5017 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8312 calculate D2E/DX2 analytically ! ! A15 A(8,6,12) 85.5548 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 57.072 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1914 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.1905 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.5036 calculate D2E/DX2 analytically ! ! A20 A(7,11,9) 90.5048 calculate D2E/DX2 analytically ! ! A21 A(7,11,13) 85.5683 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8638 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.9958 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8209 calculate D2E/DX2 analytically ! ! A25 A(6,12,11) 57.058 calculate D2E/DX2 analytically ! ! A26 A(5,14,9) 90.5212 calculate D2E/DX2 analytically ! ! A27 A(5,14,15) 122.6504 calculate D2E/DX2 analytically ! ! A28 A(5,14,16) 85.5425 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 118.8715 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 118.996 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.827 calculate D2E/DX2 analytically ! ! A32 A(3,15,14) 57.0712 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0762 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4705 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) 67.1192 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7698 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.836 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,15) -92.5743 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4985 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0828 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,12) -67.1122 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8078 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7765 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,12) 92.5816 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) -107.3518 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) 104.5885 calculate D2E/DX2 analytically ! ! D15 D(15,3,5,14) 4.0886 calculate D2E/DX2 analytically ! ! D16 D(1,3,15,14) 116.257 calculate D2E/DX2 analytically ! ! D17 D(4,3,15,14) -124.6756 calculate D2E/DX2 analytically ! ! D18 D(5,3,15,14) -9.1355 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,9) 116.2689 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,15) -9.1339 calculate D2E/DX2 analytically ! ! D21 D(3,5,14,16) -124.6839 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,11) 107.3456 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,11) -104.5858 calculate D2E/DX2 analytically ! ! D24 D(1,6,12,11) -116.2819 calculate D2E/DX2 analytically ! ! D25 D(8,6,12,11) 124.6659 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,9) -116.2861 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) 124.6664 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,7) -67.1179 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) 164.4761 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 18.0944 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,7) 92.5774 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) -35.8286 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) 177.7897 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,5) 67.1247 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) -164.4766 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) -18.0671 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,5) -92.5707 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) 35.828 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) -177.7625 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,6) 107.3581 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,6) -104.6037 calculate D2E/DX2 analytically ! ! D42 D(5,14,15,3) 4.0872 calculate D2E/DX2 analytically ! ! D43 D(9,14,15,3) -107.36 calculate D2E/DX2 analytically ! ! D44 D(16,14,15,3) 104.5773 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035082 1.948185 -0.106026 2 1 0 0.057502 2.646075 0.712456 3 6 0 1.224541 1.333884 -0.477350 4 1 0 2.156921 1.767059 -0.159920 5 1 0 1.277788 0.840005 -1.429838 6 6 0 -1.187292 1.390398 -0.459494 7 1 0 -1.277649 0.899531 -1.410602 8 1 0 -2.093402 1.866957 -0.128386 9 6 0 -0.029048 -0.902500 0.293592 10 1 0 -0.051635 -1.600483 -0.524797 11 6 0 -1.218346 -0.287919 0.665058 12 1 0 -1.271327 0.206185 1.617524 13 1 0 -2.150695 -0.721385 0.347901 14 6 0 1.193312 -0.344750 0.646939 15 1 0 1.283931 0.145985 1.598243 16 1 0 2.099361 -0.821296 0.315596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389266 2.121194 0.000000 4 H 2.130238 2.437472 1.075980 0.000000 5 H 2.127172 3.056209 1.074237 1.801387 0.000000 6 C 1.389339 2.121251 2.412561 3.378665 2.705757 7 H 2.127171 3.056210 2.705657 3.756738 2.556203 8 H 2.130151 2.437299 3.378563 4.251614 3.756771 9 C 2.879273 3.574258 2.677173 3.480040 2.777473 10 H 3.574343 4.424473 3.200217 4.043660 2.922746 11 C 2.676904 3.199743 3.146910 4.036825 3.448404 12 H 2.777030 2.921985 3.448124 4.165155 4.023199 13 H 3.479983 4.043368 4.037003 5.000580 4.165669 14 C 2.676940 3.199905 2.020598 2.457499 2.392443 15 H 2.777064 2.922190 2.392220 2.545806 3.106602 16 H 3.479804 4.043432 2.457412 2.632301 2.545867 6 7 8 9 10 6 C 0.000000 7 H 1.074114 0.000000 8 H 1.076001 1.801512 0.000000 9 C 2.676947 2.776796 3.479873 0.000000 10 H 3.199898 2.921956 4.043402 1.075849 0.000000 11 C 2.020477 2.392053 2.457390 1.389290 2.121272 12 H 2.392368 3.106496 2.546012 2.127260 3.056344 13 H 2.457572 2.545960 2.632423 2.130056 2.437308 14 C 3.146777 3.447805 4.036740 1.389282 2.121255 15 H 3.448157 4.022770 4.165258 2.127288 3.056336 16 H 4.036637 4.164756 5.000308 2.130071 2.437247 11 12 13 14 15 11 C 0.000000 12 H 1.074308 0.000000 13 H 1.075990 1.801560 0.000000 14 C 2.412396 2.705552 3.378411 0.000000 15 H 2.705643 2.556040 3.756641 1.074250 0.000000 16 H 3.378431 3.756630 4.251353 1.076015 1.801595 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 -1.412596 0.001490 -0.277531 2 1 0 -1.804657 0.002020 -1.279406 3 6 0 -0.978477 -1.205287 0.256596 4 1 0 -1.303307 -2.124482 -0.198708 5 1 0 -0.824567 -1.277414 1.317300 6 6 0 -0.975785 1.207272 0.256837 7 1 0 -0.821278 1.278786 1.317372 8 1 0 -1.298830 2.127130 -0.198445 9 6 0 1.412659 -0.001426 0.277575 10 1 0 1.804842 -0.001791 1.279394 11 6 0 0.978319 1.205198 -0.256779 12 1 0 0.824184 1.277064 -1.317541 13 1 0 1.303513 2.124356 0.198360 14 6 0 0.975845 -1.207197 -0.256666 15 1 0 0.821520 -1.278975 -1.317348 16 1 0 1.298801 -2.126994 0.198835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905556 4.0331452 2.4712966 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7510422879 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chair b) new.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=4724635. 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(RHF) = -231.619322367 A.U. after 1 cycles NFock= 1 Conv=0.35D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.51D-10 5.54D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.96D-11 1.58D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.25D-12 4.83D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.89D-14 8.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03225 -0.95521 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74763 -0.65470 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33712 -0.28106 Alpha virt. eigenvalues -- 0.14411 0.20674 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34113 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41865 0.53024 0.53984 Alpha virt. eigenvalues -- 0.57304 0.57357 0.88000 0.88837 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97950 0.98266 1.06958 1.07130 Alpha virt. eigenvalues -- 1.07487 1.09166 1.12137 1.14695 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28950 1.29580 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40627 1.41951 1.43381 Alpha virt. eigenvalues -- 1.45961 1.48854 1.61271 1.62718 1.67686 Alpha virt. eigenvalues -- 1.77725 1.95838 2.00043 2.28241 2.30797 Alpha virt. eigenvalues -- 2.75387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303699 0.407678 0.438456 -0.044469 -0.049753 0.438418 2 H 0.407678 0.468779 -0.042391 -0.002380 0.002276 -0.042387 3 C 0.438456 -0.042391 5.373007 0.387644 0.397074 -0.112775 4 H -0.044469 -0.002380 0.387644 0.471757 -0.024092 0.003383 5 H -0.049753 0.002276 0.397074 -0.024092 0.474432 0.000552 6 C 0.438418 -0.042387 -0.112775 0.003383 0.000552 5.373016 7 H -0.049744 0.002275 0.000559 -0.000042 0.001855 0.397078 8 H -0.044487 -0.002379 0.003384 -0.000062 -0.000042 0.387648 9 C -0.052614 0.000010 -0.055746 0.001082 -0.006381 -0.055789 10 H 0.000009 0.000004 0.000217 -0.000016 0.000396 0.000216 11 C -0.055779 0.000215 -0.018433 0.000187 0.000460 0.093395 12 H -0.006389 0.000398 0.000460 -0.000011 -0.000005 -0.021005 13 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010538 14 C -0.055779 0.000218 0.093289 -0.010533 -0.020985 -0.018440 15 H -0.006390 0.000397 -0.021005 -0.000563 0.000958 0.000460 16 H 0.001083 -0.000016 -0.010537 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049744 -0.044487 -0.052614 0.000009 -0.055779 -0.006389 2 H 0.002275 -0.002379 0.000010 0.000004 0.000215 0.000398 3 C 0.000559 0.003384 -0.055746 0.000217 -0.018433 0.000460 4 H -0.000042 -0.000062 0.001082 -0.000016 0.000187 -0.000011 5 H 0.001855 -0.000042 -0.006381 0.000396 0.000460 -0.000005 6 C 0.397078 0.387648 -0.055789 0.000216 0.093395 -0.021005 7 H 0.474357 -0.024064 -0.006386 0.000397 -0.021009 0.000959 8 H -0.024064 0.471740 0.001083 -0.000016 -0.010542 -0.000562 9 C -0.006386 0.001083 5.303744 0.407691 0.438364 -0.049742 10 H 0.000397 -0.000016 0.407691 0.468740 -0.042381 0.002275 11 C -0.021009 -0.010542 0.438364 -0.042381 5.373080 0.397075 12 H 0.000959 -0.000562 -0.049742 0.002275 0.397075 0.474433 13 H -0.000562 -0.000291 -0.044497 -0.002380 0.387645 -0.024074 14 C 0.000461 0.000187 0.438467 -0.042379 -0.112832 0.000553 15 H -0.000005 -0.000011 -0.049734 0.002274 0.000554 0.001855 16 H -0.000011 0.000000 -0.044500 -0.002380 0.003386 -0.000042 13 14 15 16 1 C 0.001082 -0.055779 -0.006390 0.001083 2 H -0.000016 0.000218 0.000397 -0.000016 3 C 0.000187 0.093289 -0.021005 -0.010537 4 H 0.000000 -0.010533 -0.000563 -0.000291 5 H -0.000011 -0.020985 0.000958 -0.000563 6 C -0.010538 -0.018440 0.000460 0.000187 7 H -0.000562 0.000461 -0.000005 -0.000011 8 H -0.000291 0.000187 -0.000011 0.000000 9 C -0.044497 0.438467 -0.049734 -0.044500 10 H -0.002380 -0.042379 0.002274 -0.002380 11 C 0.387645 -0.112832 0.000554 0.003386 12 H -0.024074 0.000553 0.001855 -0.000042 13 H 0.471780 0.003386 -0.000042 -0.000062 14 C 0.003386 5.373024 0.397084 0.387642 15 H -0.000042 0.397084 0.474389 -0.024070 16 H -0.000062 0.387642 -0.024070 0.471783 Mulliken charges: 1 1 C -0.225022 2 H 0.207319 3 C -0.433389 4 H 0.218406 5 H 0.223828 6 C -0.433418 7 H 0.223882 8 H 0.218414 9 C -0.225052 10 H 0.207331 11 C -0.433386 12 H 0.223822 13 H 0.218392 14 C -0.433366 15 H 0.223848 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017703 3 C 0.008844 6 C 0.008878 9 C -0.017721 11 C 0.008829 14 C 0.008873 APT charges: 1 1 C -0.212384 2 H 0.027414 3 C 0.084232 4 H 0.018025 5 H -0.009753 6 C 0.084095 7 H -0.009697 8 H 0.018041 9 C -0.212499 10 H 0.027438 11 C 0.084359 12 H -0.009767 13 H 0.017975 14 C 0.084232 15 H -0.009720 16 H 0.018008 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184970 3 C 0.092504 6 C 0.092440 9 C -0.185060 11 C 0.092567 14 C 0.092520 Electronic spatial extent (au): = 569.9395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3704 YY= -35.6429 ZZ= -36.8780 XY= 0.0101 XZ= 2.0261 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4066 YY= 3.3208 ZZ= 2.0858 XY= 0.0101 XZ= 2.0261 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0016 ZZZ= -0.0001 XYY= -0.0015 XXY= 0.0021 XXZ= 0.0017 XZZ= 0.0004 YZZ= -0.0008 YYZ= 0.0005 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6940 YYYY= -308.2497 ZZZZ= -86.4881 XXXY= 0.0682 XXXZ= 13.2470 YYYX= 0.0240 YYYZ= -0.0154 ZZZX= 2.6526 ZZZY= -0.0028 XXYY= -111.4840 XXZZ= -73.4716 YYZZ= -68.8280 XXYZ= -0.0077 YYXZ= 4.0274 ZZXY= 0.0029 N-N= 2.317510422879D+02 E-N=-1.001842651652D+03 KE= 2.312263297942D+02 Exact polarizability: 64.173 0.010 70.943 5.806 -0.008 49.759 Approx polarizability: 63.879 0.008 69.195 7.402 -0.008 45.871 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 --- -818.0423 -1.5041 0.0007 0.0007 0.0008 3.9669 Low frequencies --- 4.7230 209.5293 395.8229 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0441184 2.5572813 0.4524976 Diagonal vibrational hyperpolarizability: -0.0107635 0.0115110 0.0054510 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 -- -818.0423 209.5293 395.8229 Red. masses -- 9.8813 2.2189 6.7637 Frc consts -- 3.8960 0.0574 0.6244 IR Inten -- 5.8642 1.5721 0.0000 Raman Activ -- 0.0000 0.0000 16.8931 Depolar (P) -- 0.3282 0.6249 0.3837 Depolar (U) -- 0.4942 0.7692 0.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 13 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1657 421.9510 496.9857 Red. masses -- 4.3759 1.9981 1.8039 Frc consts -- 0.4530 0.2096 0.2625 IR Inten -- 0.0005 6.3523 0.0000 Raman Activ -- 17.2178 0.0012 3.8828 Depolar (P) -- 0.7500 0.7497 0.5423 Depolar (U) -- 0.8571 0.8569 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 -0.01 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.35 0.08 13 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.05 0.18 0.24 -0.09 0.02 -0.35 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0494 574.7607 876.1331 Red. masses -- 1.5774 2.6374 1.6030 Frc consts -- 0.2591 0.5133 0.7250 IR Inten -- 1.2925 0.0000 171.6852 Raman Activ -- 0.0001 36.2087 0.0001 Depolar (P) -- 0.6992 0.7495 0.7160 Depolar (U) -- 0.8230 0.8568 0.8345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.5731 905.1486 909.5868 Red. masses -- 1.3911 1.1817 1.1447 Frc consts -- 0.6298 0.5704 0.5580 IR Inten -- 0.0009 30.2448 0.0007 Raman Activ -- 9.7611 0.0000 0.7406 Depolar (P) -- 0.7222 0.7324 0.7500 Depolar (U) -- 0.8387 0.8455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 12 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.19 -0.07 13 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.20 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1103 1087.1130 1097.0914 Red. masses -- 1.2973 1.9476 1.2734 Frc consts -- 0.7939 1.3561 0.9031 IR Inten -- 3.4875 0.0001 38.4248 Raman Activ -- 0.0000 36.4311 0.0003 Depolar (P) -- 0.4617 0.1280 0.2658 Depolar (U) -- 0.6317 0.2270 0.4200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 8 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 13 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4548 1135.3156 1137.2707 Red. masses -- 1.0524 1.7028 1.0262 Frc consts -- 0.7605 1.2931 0.7820 IR Inten -- 0.0001 4.3178 2.7771 Raman Activ -- 3.5594 0.0001 0.0001 Depolar (P) -- 0.7500 0.5817 0.6967 Depolar (U) -- 0.8571 0.7355 0.8213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 4 1 0.26 -0.16 0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 7 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 8 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 12 1 0.22 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 1 -0.25 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.05 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.02 0.01 0.01 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 0.25 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8969 1221.8780 1247.3067 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0052 1.0300 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9881 12.6190 7.7129 Depolar (P) -- 0.6650 0.0865 0.7500 Depolar (U) -- 0.7988 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.16 0.00 0.01 -0.44 0.03 0.12 -0.33 -0.05 0.05 8 1 -0.40 -0.20 0.00 0.03 0.02 0.01 -0.34 -0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 13 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 0.09 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0867 1367.8402 1391.5515 Red. masses -- 1.3423 1.4597 1.8717 Frc consts -- 1.2697 1.6091 2.1355 IR Inten -- 6.1812 2.9503 0.0000 Raman Activ -- 0.0002 0.0000 23.8773 Depolar (P) -- 0.1343 0.2779 0.2110 Depolar (U) -- 0.2369 0.4349 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.40 -0.08 -0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 13 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8966 1414.4112 1575.2282 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6040 2.3122 2.0475 IR Inten -- 0.0002 1.1711 4.9164 Raman Activ -- 26.1053 0.0035 0.0000 Depolar (P) -- 0.7500 0.7363 0.2798 Depolar (U) -- 0.8571 0.8482 0.4373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 0.08 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9534 1677.6605 1679.4092 Red. masses -- 1.2440 1.4316 1.2233 Frc consts -- 1.8904 2.3740 2.0328 IR Inten -- 0.0000 0.2149 11.5073 Raman Activ -- 18.3098 0.0045 0.0125 Depolar (P) -- 0.7500 0.7485 0.7471 Depolar (U) -- 0.8571 0.8561 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.02 0.01 -0.06 0.04 4 1 -0.07 0.19 -0.29 0.01 0.07 -0.27 -0.07 0.16 -0.34 5 1 0.08 0.26 0.02 0.10 0.32 0.03 0.08 0.35 0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 -0.08 0.26 -0.02 -0.11 0.36 -0.03 0.07 -0.32 0.05 8 1 0.07 0.19 0.29 -0.01 0.09 0.31 -0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 -0.01 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.02 0.01 -0.06 0.03 12 1 -0.08 -0.26 -0.02 0.11 0.33 0.03 0.08 0.33 0.05 13 1 0.07 -0.19 0.29 0.01 0.08 -0.28 -0.07 0.15 -0.32 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.05 0.03 15 1 0.08 -0.26 0.02 -0.11 0.35 -0.03 0.07 -0.31 0.04 16 1 -0.07 -0.19 -0.29 -0.01 0.09 0.30 -0.07 -0.14 -0.30 31 32 33 A A A Frequencies -- 1680.6523 1731.9170 3299.1788 Red. masses -- 1.2185 2.5162 1.0604 Frc consts -- 2.0278 4.4468 6.8006 IR Inten -- 0.0080 0.0000 18.8272 Raman Activ -- 18.7395 3.3293 0.5209 Depolar (P) -- 0.7470 0.7500 0.4690 Depolar (U) -- 0.8552 0.8571 0.6385 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 0.25 3 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.01 0.03 -0.01 4 1 0.05 -0.15 0.32 0.03 -0.02 0.22 -0.12 -0.34 -0.18 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.28 6 6 -0.01 -0.05 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 -0.07 0.31 -0.04 0.04 -0.32 0.06 0.04 0.01 0.21 8 1 0.05 0.15 0.31 -0.03 -0.02 -0.22 -0.10 0.28 -0.15 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.27 11 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 12 1 0.07 0.33 0.05 0.04 0.32 0.06 0.04 -0.01 0.24 13 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.10 -0.30 -0.16 14 6 0.01 0.06 0.04 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 15 1 0.08 -0.34 0.05 -0.04 0.32 -0.06 0.05 0.01 0.29 16 1 -0.06 -0.16 -0.34 0.03 0.02 0.22 -0.12 0.35 -0.18 34 35 36 A A A Frequencies -- 3299.6885 3303.9828 3306.0747 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7926 6.8398 6.8075 IR Inten -- 0.1971 0.0369 42.0980 Raman Activ -- 48.4439 148.4735 0.1588 Depolar (P) -- 0.7486 0.2705 0.6187 Depolar (U) -- 0.8562 0.4259 0.7645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.02 0.15 0.00 0.37 0.01 0.00 0.02 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 0.11 0.31 0.16 5 1 0.05 -0.01 0.29 0.04 -0.01 0.24 -0.06 0.02 -0.34 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.35 8 1 0.11 -0.33 0.17 -0.10 0.30 -0.16 -0.12 0.33 -0.17 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.03 -0.14 0.00 -0.35 0.00 0.00 0.00 11 6 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 12 1 -0.06 0.02 -0.36 -0.04 0.01 -0.21 -0.05 0.01 -0.33 13 1 0.12 0.36 0.19 0.10 0.27 0.14 0.10 0.30 0.16 14 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.01 15 1 0.05 0.01 0.31 -0.04 -0.01 -0.23 0.05 0.01 0.32 16 1 -0.10 0.30 -0.16 0.10 -0.30 0.15 -0.10 0.29 -0.15 37 38 39 A A A Frequencies -- 3316.8756 3319.4721 3372.5384 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0505 7.0345 7.4695 IR Inten -- 26.5934 0.0400 6.2068 Raman Activ -- 0.3434 320.2096 0.3051 Depolar (P) -- 0.2376 0.1407 0.7295 Depolar (U) -- 0.3840 0.2467 0.8436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.22 0.00 0.56 0.22 0.00 0.54 0.00 0.00 0.01 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.03 0.01 -0.20 -0.04 0.02 -0.27 0.06 -0.03 0.35 6 6 0.00 0.01 0.01 0.00 0.02 0.02 0.01 -0.02 0.04 7 1 -0.04 -0.01 -0.21 -0.05 -0.02 -0.27 -0.05 -0.02 -0.33 8 1 0.02 -0.08 0.04 0.05 -0.13 0.07 -0.09 0.26 -0.13 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.20 0.00 -0.50 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 -0.04 0.01 -0.22 0.04 -0.01 0.25 0.06 -0.03 0.38 13 1 0.02 0.07 0.04 -0.04 -0.11 -0.06 0.10 0.31 0.15 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.22 0.04 0.01 0.25 -0.06 -0.03 -0.38 16 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.15 40 41 42 A A A Frequencies -- 3378.0714 3378.6689 3383.0983 Red. masses -- 1.1144 1.1137 1.1122 Frc consts -- 7.4926 7.4905 7.4999 IR Inten -- 0.0883 0.1354 43.0874 Raman Activ -- 119.6138 97.3746 0.5413 Depolar (P) -- 0.6558 0.7294 0.7047 Depolar (U) -- 0.7921 0.8436 0.8268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 2 1 0.05 0.00 0.14 0.02 0.00 0.05 -0.07 0.00 -0.17 3 6 -0.02 -0.03 -0.05 0.01 0.01 0.03 0.01 0.02 0.04 4 1 0.12 0.36 0.17 -0.06 -0.17 -0.08 -0.09 -0.27 -0.13 5 1 0.07 -0.04 0.45 -0.03 0.02 -0.24 -0.06 0.03 -0.36 6 6 -0.01 0.01 -0.02 -0.02 0.03 -0.06 0.01 -0.02 0.05 7 1 0.03 0.01 0.15 0.08 0.04 0.48 -0.06 -0.03 -0.41 8 1 0.04 -0.13 0.06 0.12 -0.37 0.18 -0.10 0.30 -0.14 9 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 -0.03 0.00 -0.07 -0.06 0.00 -0.15 11 6 0.02 0.03 0.06 -0.01 -0.01 -0.02 0.01 0.02 0.04 12 1 -0.08 0.04 -0.48 0.02 -0.01 0.16 -0.05 0.03 -0.34 13 1 -0.13 -0.38 -0.18 0.04 0.11 0.05 -0.09 -0.25 -0.12 14 6 0.01 -0.01 0.02 0.02 -0.03 0.06 0.01 -0.02 0.04 15 1 -0.03 -0.02 -0.19 -0.07 -0.04 -0.48 -0.05 -0.03 -0.34 16 1 -0.05 0.16 -0.08 -0.12 0.37 -0.18 -0.08 0.25 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14222 447.47737 730.28110 X 0.99990 0.00070 0.01382 Y -0.00070 1.00000 -0.00003 Z -0.01382 0.00002 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19356 0.11860 Rotational constants (GHZ): 4.59056 4.03315 2.47130 1 imaginary frequencies ignored. Zero-point vibrational energy 400703.5 (Joules/Mol) 95.77044 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.50 603.09 607.09 715.05 (Kelvin) 759.74 826.95 1260.56 1261.19 1302.31 1308.69 1466.27 1564.11 1578.47 1593.38 1633.46 1636.28 1676.02 1758.01 1794.59 1823.05 1968.01 2002.13 2031.40 2035.02 2266.40 2310.61 2413.78 2416.29 2418.08 2491.84 4746.78 4747.51 4753.69 4756.70 4772.24 4775.97 4852.32 4860.29 4861.14 4867.52 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.889 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816326D-57 -57.088137 -131.450292 Total V=0 0.129420D+14 13.112002 30.191501 Vib (Bot) 0.217678D-69 -69.662186 -160.403110 Vib (Bot) 1 0.948095D+00 -0.023148 -0.053300 Vib (Bot) 2 0.451666D+00 -0.345183 -0.794813 Vib (Bot) 3 0.419169D+00 -0.377611 -0.869481 Vib (Bot) 4 0.415516D+00 -0.381413 -0.878235 Vib (Bot) 5 0.331584D+00 -0.479407 -1.103875 Vib (Bot) 6 0.303417D+00 -0.517960 -1.192646 Vib (Bot) 7 0.266513D+00 -0.574282 -1.322334 Vib (V=0) 0.345107D+01 0.537953 1.238683 Vib (V=0) 1 0.157186D+01 0.196414 0.452260 Vib (V=0) 2 0.117380D+01 0.069593 0.160243 Vib (V=0) 3 0.115246D+01 0.061625 0.141898 Vib (V=0) 4 0.115012D+01 0.060742 0.139864 Vib (V=0) 5 0.109996D+01 0.041375 0.095271 Vib (V=0) 6 0.108486D+01 0.035374 0.081452 Vib (V=0) 7 0.106659D+01 0.027999 0.064471 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128307D+06 5.108252 11.762184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015487 0.000004168 0.000057757 2 1 -0.000003728 -0.000003531 0.000005628 3 6 -0.000059785 -0.000016491 -0.000078376 4 1 -0.000004233 0.000002118 0.000028759 5 1 0.000005654 -0.000032230 0.000005100 6 6 0.000085442 0.000013621 0.000076765 7 1 -0.000030932 -0.000030822 -0.000086611 8 1 -0.000000171 -0.000019763 -0.000007462 9 6 0.000033214 0.000046732 -0.000031817 10 1 -0.000000546 0.000006104 -0.000007829 11 6 0.000017524 0.000014183 0.000081294 12 1 -0.000012673 -0.000010646 -0.000049197 13 1 -0.000015420 0.000032683 -0.000011069 14 6 -0.000009888 -0.000029517 0.000013051 15 1 0.000011445 -0.000002508 -0.000011552 16 1 -0.000000418 0.000025898 0.000015560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086611 RMS 0.000034394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061169 RMS 0.000017588 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 --- -0.08534 0.00694 0.01375 0.01394 0.01616 Eigenvalues --- 0.01764 0.02008 0.02312 0.02388 0.02791 Eigenvalues --- 0.02999 0.03401 0.03817 0.04080 0.04353 Eigenvalues --- 0.05526 0.06535 0.07963 0.08464 0.09535 Eigenvalues --- 0.10214 0.10534 0.11110 0.11278 0.13926 Eigenvalues --- 0.14621 0.14837 0.21608 0.29842 0.31272 Eigenvalues --- 0.32982 0.37395 0.38587 0.39002 0.39252 Eigenvalues --- 0.39320 0.39451 0.39504 0.41478 0.44317 Eigenvalues --- 0.51356 0.54482 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R6 A16 1 0.23373 0.23373 -0.22322 -0.22316 0.19477 A25 D22 D40 A9 A27 1 0.19473 -0.17783 -0.17782 0.16951 0.16951 Angle between quadratic step and forces= 52.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025246 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62533 -0.00001 0.00000 0.00000 0.00000 2.62534 R3 2.62547 -0.00005 0.00000 -0.00013 -0.00013 2.62534 R4 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 4.52064 0.00000 0.00000 0.00006 0.00006 4.52070 R7 4.52106 -0.00001 0.00000 -0.00036 -0.00036 4.52070 R8 2.02978 0.00006 0.00000 0.00024 0.00024 2.03002 R9 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R10 4.52092 -0.00004 0.00000 -0.00022 -0.00022 4.52070 R11 4.52032 0.00000 0.00000 0.00038 0.00038 4.52070 R12 5.87043 0.00002 0.00000 0.00019 0.00019 5.87061 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62538 0.00001 0.00000 -0.00004 -0.00004 2.62534 R15 2.62536 -0.00003 0.00000 -0.00002 -0.00002 2.62534 R16 2.03015 -0.00005 0.00000 -0.00013 -0.00013 2.03002 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 R19 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 A1 2.06273 0.00002 0.00000 0.00010 0.00010 2.06283 A2 2.06271 0.00001 0.00000 0.00011 0.00011 2.06283 A3 2.10338 -0.00003 0.00000 -0.00024 -0.00024 2.10314 A4 2.07721 -0.00003 0.00000 -0.00014 -0.00014 2.07708 A5 2.07455 0.00002 0.00000 0.00019 0.00019 2.07474 A6 1.57972 -0.00001 0.00000 -0.00018 -0.00018 1.57954 A7 1.98637 0.00001 0.00000 0.00014 0.00014 1.98651 A8 1.49315 -0.00002 0.00000 -0.00017 -0.00017 1.49297 A9 2.14097 0.00000 0.00000 -0.00006 -0.00006 2.14092 A10 0.99589 -0.00001 0.00000 0.00001 0.00001 0.99590 A11 2.07461 0.00001 0.00000 0.00014 0.00014 2.07474 A12 2.07694 0.00000 0.00000 0.00014 0.00014 2.07707 A13 1.57955 0.00000 0.00000 -0.00002 -0.00002 1.57954 A14 1.98673 -0.00002 0.00000 -0.00022 -0.00022 1.98651 A15 1.49321 -0.00001 0.00000 -0.00024 -0.00024 1.49297 A16 0.99609 -0.00003 0.00000 -0.00020 -0.00020 0.99590 A17 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A18 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A19 2.10318 0.00000 0.00000 -0.00004 -0.00004 2.10314 A20 1.57961 -0.00002 0.00000 -0.00007 -0.00007 1.57954 A21 1.49345 -0.00003 0.00000 -0.00047 -0.00047 1.49297 A22 2.07456 0.00001 0.00000 0.00018 0.00018 2.07474 A23 2.07687 0.00002 0.00000 0.00021 0.00021 2.07707 A24 1.98655 -0.00002 0.00000 -0.00004 -0.00004 1.98651 A25 0.99585 -0.00002 0.00000 0.00005 0.00005 0.99590 A26 1.57989 -0.00003 0.00000 -0.00036 -0.00036 1.57954 A27 2.14065 0.00002 0.00000 0.00026 0.00026 2.14092 A28 1.49300 0.00000 0.00000 -0.00002 -0.00002 1.49297 A29 2.07470 0.00001 0.00000 0.00005 0.00005 2.07474 A30 2.07687 0.00002 0.00000 0.00020 0.00020 2.07707 A31 1.98666 -0.00002 0.00000 -0.00014 -0.00014 1.98651 A32 0.99608 -0.00002 0.00000 -0.00018 -0.00018 0.99590 D1 -0.31549 0.00001 0.00000 -0.00008 -0.00008 -0.31556 D2 -2.87055 -0.00001 0.00000 -0.00048 -0.00048 -2.87103 D3 1.17145 -0.00002 0.00000 -0.00037 -0.00037 1.17108 D4 -3.10267 0.00000 0.00000 -0.00002 -0.00002 -3.10268 D5 0.62546 -0.00002 0.00000 -0.00042 -0.00042 0.62503 D6 -1.61573 -0.00002 0.00000 -0.00031 -0.00031 -1.61604 D7 2.87104 -0.00001 0.00000 -0.00001 -0.00001 2.87103 D8 0.31560 0.00000 0.00000 -0.00004 -0.00004 0.31556 D9 -1.17133 0.00001 0.00000 0.00025 0.00025 -1.17108 D10 -0.62496 0.00000 0.00000 -0.00007 -0.00007 -0.62503 D11 3.10279 0.00001 0.00000 -0.00010 -0.00010 3.10268 D12 1.61585 0.00002 0.00000 0.00019 0.00019 1.61604 D13 -1.87364 -0.00001 0.00000 0.00002 0.00002 -1.87362 D14 1.82541 -0.00001 0.00000 -0.00028 -0.00028 1.82514 D15 0.07136 0.00000 0.00000 -0.00012 -0.00012 0.07124 D16 2.02907 0.00002 0.00000 0.00034 0.00034 2.02941 D17 -2.17600 -0.00001 0.00000 0.00022 0.00022 -2.17578 D18 -0.15944 0.00000 0.00000 0.00026 0.00026 -0.15918 D19 2.02927 -0.00001 0.00000 0.00013 0.00013 2.02941 D20 -0.15942 -0.00001 0.00000 0.00023 0.00023 -0.15918 D21 -2.17614 0.00001 0.00000 0.00037 0.00037 -2.17578 D22 1.87353 0.00002 0.00000 0.00009 0.00009 1.87362 D23 -1.82537 0.00002 0.00000 0.00023 0.00023 -1.82514 D24 -2.02950 -0.00001 0.00000 0.00010 0.00010 -2.02941 D25 2.17583 -0.00001 0.00000 -0.00005 -0.00005 2.17578 D26 -2.02957 0.00001 0.00000 0.00017 0.00017 -2.02941 D27 2.17584 -0.00001 0.00000 -0.00006 -0.00006 2.17578 D28 -1.17143 0.00003 0.00000 0.00035 0.00035 -1.17108 D29 2.87065 -0.00001 0.00000 0.00038 0.00038 2.87103 D30 0.31581 -0.00001 0.00000 -0.00024 -0.00024 0.31556 D31 1.61578 0.00003 0.00000 0.00026 0.00026 1.61604 D32 -0.62533 0.00000 0.00000 0.00030 0.00030 -0.62503 D33 3.10302 -0.00001 0.00000 -0.00033 -0.00033 3.10268 D34 1.17155 -0.00001 0.00000 -0.00047 -0.00047 1.17108 D35 -2.87066 0.00000 0.00000 -0.00038 -0.00038 -2.87103 D36 -0.31533 0.00001 0.00000 -0.00023 -0.00023 -0.31556 D37 -1.61566 -0.00002 0.00000 -0.00037 -0.00037 -1.61604 D38 0.62532 -0.00001 0.00000 -0.00028 -0.00028 0.62503 D39 -3.10254 0.00000 0.00000 -0.00014 -0.00014 -3.10268 D40 1.87375 0.00000 0.00000 -0.00013 -0.00013 1.87362 D41 -1.82568 0.00002 0.00000 0.00054 0.00054 -1.82514 D42 0.07134 0.00000 0.00000 -0.00010 -0.00010 0.07124 D43 -1.87379 0.00002 0.00000 0.00016 0.00016 -1.87362 D44 1.82522 0.00000 0.00000 -0.00008 -0.00008 1.82514 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.109033D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,15) 2.3922 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0741 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,12) 2.3924 -DE/DX = 0.0 ! ! R11 R(7,11) 2.3921 -DE/DX = 0.0 ! ! R12 R(7,12) 3.1065 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R17 R(11,13) 1.076 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1857 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1848 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5149 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0155 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.863 -DE/DX = 0.0 ! ! A6 A(1,3,15) 90.5112 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8107 -DE/DX = 0.0 ! ! A8 A(4,3,15) 85.5511 -DE/DX = 0.0 ! ! A9 A(5,3,15) 122.6688 -DE/DX = 0.0 ! ! A10 A(3,5,14) 57.0604 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8662 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.9997 -DE/DX = 0.0 ! ! A13 A(1,6,12) 90.5017 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8312 -DE/DX = 0.0 ! ! A15 A(8,6,12) 85.5548 -DE/DX = 0.0 ! ! A16 A(6,7,11) 57.072 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1914 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1905 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.5036 -DE/DX = 0.0 ! ! A20 A(7,11,9) 90.5048 -DE/DX = 0.0 ! ! A21 A(7,11,13) 85.5683 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8638 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.9958 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8209 -DE/DX = 0.0 ! ! A25 A(6,12,11) 57.058 -DE/DX = 0.0 ! ! A26 A(5,14,9) 90.5212 -DE/DX = 0.0 ! ! A27 A(5,14,15) 122.6504 -DE/DX = 0.0 ! ! A28 A(5,14,16) 85.5425 -DE/DX = 0.0 ! ! A29 A(9,14,15) 118.8715 -DE/DX = 0.0 ! ! A30 A(9,14,16) 118.996 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! A32 A(3,15,14) 57.0712 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0762 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4705 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) 67.1192 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7698 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.836 -DE/DX = 0.0 ! ! D6 D(6,1,3,15) -92.5743 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4985 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0828 -DE/DX = 0.0 ! ! D9 D(2,1,6,12) -67.1122 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8078 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7765 -DE/DX = 0.0 ! ! D12 D(3,1,6,12) 92.5816 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) -107.3518 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) 104.5885 -DE/DX = 0.0 ! ! D15 D(15,3,5,14) 4.0886 -DE/DX = 0.0 ! ! D16 D(1,3,15,14) 116.257 -DE/DX = 0.0 ! ! D17 D(4,3,15,14) -124.6756 -DE/DX = 0.0 ! ! D18 D(5,3,15,14) -9.1355 -DE/DX = 0.0 ! ! D19 D(3,5,14,9) 116.2689 -DE/DX = 0.0 ! ! D20 D(3,5,14,15) -9.1339 -DE/DX = 0.0 ! ! D21 D(3,5,14,16) -124.6839 -DE/DX = 0.0 ! ! D22 D(1,6,7,11) 107.3456 -DE/DX = 0.0 ! ! D23 D(8,6,7,11) -104.5858 -DE/DX = 0.0 ! ! D24 D(1,6,12,11) -116.2819 -DE/DX = 0.0 ! ! D25 D(8,6,12,11) 124.6659 -DE/DX = 0.0 ! ! D26 D(6,7,11,9) -116.2861 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 124.6664 -DE/DX = 0.0 ! ! D28 D(10,9,11,7) -67.1179 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) 164.4761 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) 18.0944 -DE/DX = 0.0 ! ! D31 D(14,9,11,7) 92.5774 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -35.8286 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 177.7897 -DE/DX = 0.0 ! ! D34 D(10,9,14,5) 67.1247 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) -164.4766 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) -18.0671 -DE/DX = 0.0 ! ! D37 D(11,9,14,5) -92.5707 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) 35.828 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) -177.7625 -DE/DX = 0.0 ! ! D40 D(9,11,12,6) 107.3581 -DE/DX = 0.0 ! ! D41 D(13,11,12,6) -104.6037 -DE/DX = 0.0 ! ! D42 D(5,14,15,3) 4.0872 -DE/DX = 0.0 ! ! D43 D(9,14,15,3) -107.36 -DE/DX = 0.0 ! ! D44 D(16,14,15,3) 104.5773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|ZG1312|24-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.0350821895,1.9481849181,-0.1060262267|H,0.0 575020561,2.6460748056,0.7124562692|C,1.2245414274,1.3338841775,-0.477 3498413|H,2.156921223,1.7670585757,-0.1599199072|H,1.2777882453,0.8400 047981,-1.4298378306|C,-1.1872917052,1.3903976609,-0.4594940376|H,-1.2 776490586,0.8995306459,-1.4106017893|H,-2.0934020312,1.8669572801,-0.1 28386243|C,-0.0290481127,-0.9025001892,0.2935922186|H,-0.0516345547,-1 .6004827658,-0.5247967761|C,-1.2183464576,-0.2879191823,0.6650575522|H ,-1.2713270959,0.206184816,1.6175240154|H,-2.1506953787,-0.7213853765, 0.3479013758|C,1.1933120413,-0.3447504091,0.646939199|H,1.2839314609,0 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VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:18:27 2015.