Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7156. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.01036 1.20621 C 0.62771 1.29549 0. C 0. 1.01036 -1.20621 C 0. -1.01036 1.20621 C -0.62771 -1.29549 0. C 0. -1.01036 -1.20621 H 0.52232 1.20794 2.12592 H 1.69636 1.41967 0. H -1.69636 -1.41967 0. H 1.0651 -1.13052 -1.27754 H -0.52232 -1.20794 -2.12592 H -1.0651 1.13052 1.27754 H 0.52232 1.20794 -2.12592 H -1.0651 1.13052 -1.27754 H 1.0651 -1.13052 1.27754 H -0.52232 -1.20794 2.12592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,6) 3.1469 estimate D2E/DX2 ! ! R3 R(1,7) 1.076 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 estimate D2E/DX2 ! ! R5 R(2,3) 1.3893 estimate D2E/DX2 ! ! R6 R(2,8) 1.0758 estimate D2E/DX2 ! ! R7 R(3,4) 3.1469 estimate D2E/DX2 ! ! R8 R(3,13) 1.076 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 estimate D2E/DX2 ! ! R10 R(4,5) 1.3893 estimate D2E/DX2 ! ! R11 R(4,15) 1.0742 estimate D2E/DX2 ! ! R12 R(4,16) 1.076 estimate D2E/DX2 ! ! R13 R(5,6) 1.3893 estimate D2E/DX2 ! ! R14 R(5,9) 1.0758 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 estimate D2E/DX2 ! ! R16 R(6,11) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,6) 57.7395 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0187 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8593 estimate D2E/DX2 ! ! A4 A(6,1,7) 140.6404 estimate D2E/DX2 ! ! A5 A(6,1,12) 97.0496 estimate D2E/DX2 ! ! A6 A(7,1,12) 113.8292 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.498 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.195 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.195 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.7395 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.0187 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8593 estimate D2E/DX2 ! ! A13 A(4,3,13) 140.6404 estimate D2E/DX2 ! ! A14 A(4,3,14) 97.0496 estimate D2E/DX2 ! ! A15 A(13,3,14) 113.8292 estimate D2E/DX2 ! ! A16 A(3,4,5) 57.7395 estimate D2E/DX2 ! ! A17 A(3,4,15) 97.0496 estimate D2E/DX2 ! ! A18 A(3,4,16) 140.6404 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8593 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.0187 estimate D2E/DX2 ! ! A21 A(15,4,16) 113.8292 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.498 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.195 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.195 estimate D2E/DX2 ! ! A25 A(1,6,5) 57.7395 estimate D2E/DX2 ! ! A26 A(1,6,10) 97.0496 estimate D2E/DX2 ! ! A27 A(1,6,11) 140.6404 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8593 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.0187 estimate D2E/DX2 ! ! A30 A(10,6,11) 113.8292 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 43.7382 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -115.9653 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 177.7999 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 18.0963 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -35.7668 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 164.5296 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 60.1943 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -82.2418 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 82.2418 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -37.5639 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -60.1943 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 37.5639 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -43.7382 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -177.7999 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 35.7668 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 115.9653 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -18.0963 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -164.5296 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -60.1943 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 82.2418 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -82.2418 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 37.5639 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 60.1943 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -37.5639 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 43.7382 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -115.9653 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -35.7668 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 164.5296 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 177.7999 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 18.0963 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -43.7382 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 35.7668 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -177.7999 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 115.9653 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -164.5296 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -18.0963 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010360 1.206209 2 6 0 0.627709 1.295491 0.000000 3 6 0 0.000000 1.010360 -1.206209 4 6 0 0.000000 -1.010360 1.206209 5 6 0 -0.627709 -1.295491 0.000000 6 6 0 0.000000 -1.010360 -1.206209 7 1 0 0.522316 1.207944 2.125922 8 1 0 1.696365 1.419669 0.000000 9 1 0 -1.696365 -1.419669 0.000000 10 1 0 1.065104 -1.130516 -1.277540 11 1 0 -0.522316 -1.207944 -2.125922 12 1 0 -1.065104 1.130516 1.277540 13 1 0 0.522316 1.207944 -2.125922 14 1 0 -1.065104 1.130516 -1.277540 15 1 0 1.065104 -1.130516 1.277540 16 1 0 -0.522316 -1.207944 2.125922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389337 0.000000 3 C 2.412417 1.389337 0.000000 4 C 2.020720 2.676921 3.146914 0.000000 5 C 2.676921 2.879108 2.676921 1.389337 0.000000 6 C 3.146914 2.676921 2.020720 2.412417 1.389337 7 H 1.075977 2.130332 3.378602 2.457552 3.479840 8 H 2.121350 1.075846 2.121350 3.199630 3.573991 9 H 3.199630 3.573991 3.199630 2.121350 1.075846 10 H 3.447724 2.776496 2.392255 2.705160 2.127191 11 H 4.036927 3.479840 2.457552 3.378602 2.130332 12 H 1.074231 2.127191 2.705160 2.392255 2.776496 13 H 3.378602 2.130332 1.075977 4.036927 3.479840 14 H 2.705160 2.127191 1.074231 3.447724 2.776496 15 H 2.392255 2.776496 3.447724 1.074231 2.127191 16 H 2.457552 3.479840 4.036927 1.075977 2.130332 6 7 8 9 10 6 C 0.000000 7 H 4.036927 0.000000 8 H 3.199630 2.437778 0.000000 9 H 2.121350 4.043073 4.424077 0.000000 10 H 1.074231 4.164921 2.921309 3.056374 0.000000 11 H 1.075977 5.000595 4.043073 2.437778 1.801568 12 H 3.447724 1.801568 3.056374 2.921309 4.022249 13 H 2.457552 4.251844 2.437778 4.043073 2.546128 14 H 2.392255 3.756255 3.056374 2.921309 3.106453 15 H 2.705160 2.546128 2.921309 3.056374 2.555080 16 H 3.378602 2.632066 4.043073 2.437778 3.756255 11 12 13 14 15 11 H 0.000000 12 H 4.164921 0.000000 13 H 2.632066 3.756255 0.000000 14 H 2.546128 2.555080 1.801568 0.000000 15 H 3.756255 3.106453 4.164921 4.022249 0.000000 16 H 4.251844 2.546128 5.000595 4.164921 1.801568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010360 1.206209 2 6 0 0.627709 1.295491 0.000000 3 6 0 0.000000 1.010360 -1.206209 4 6 0 0.000000 -1.010360 1.206209 5 6 0 -0.627709 -1.295491 0.000000 6 6 0 0.000000 -1.010360 -1.206209 7 1 0 0.522316 1.207944 2.125922 8 1 0 1.696365 1.419669 0.000000 9 1 0 -1.696365 -1.419669 0.000000 10 1 0 1.065104 -1.130516 -1.277540 11 1 0 -0.522316 -1.207944 -2.125922 12 1 0 -1.065104 1.130516 1.277540 13 1 0 0.522316 1.207944 -2.125922 14 1 0 -1.065104 1.130516 -1.277540 15 1 0 1.065104 -1.130516 1.277540 16 1 0 -0.522316 -1.207944 2.125922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904669 4.0331715 2.4714729 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7512377342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (AU) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554419081 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18063 -10.18062 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80943 -0.75410 -0.69863 -0.63357 Alpha occ. eigenvalues -- -0.55679 -0.54561 -0.47459 -0.45427 -0.43559 Alpha occ. eigenvalues -- -0.40533 -0.37431 -0.36270 -0.35922 -0.35148 Alpha occ. eigenvalues -- -0.33799 -0.25139 -0.19864 Alpha virt. eigenvalues -- 0.00316 0.05033 0.11111 0.11490 0.13352 Alpha virt. eigenvalues -- 0.14409 0.15283 0.15847 0.19322 0.19533 Alpha virt. eigenvalues -- 0.20364 0.20563 0.22943 0.31505 0.32007 Alpha virt. eigenvalues -- 0.36210 0.36529 0.50412 0.50714 0.51349 Alpha virt. eigenvalues -- 0.52544 0.57458 0.57532 0.60766 0.63215 Alpha virt. eigenvalues -- 0.63415 0.65705 0.67283 0.73332 0.75316 Alpha virt. eigenvalues -- 0.80035 0.81750 0.82565 0.85341 0.87112 Alpha virt. eigenvalues -- 0.87621 0.88492 0.91305 0.95030 0.95390 Alpha virt. eigenvalues -- 0.96057 0.97174 0.99104 1.07673 1.17159 Alpha virt. eigenvalues -- 1.18909 1.22749 1.23582 1.37980 1.39783 Alpha virt. eigenvalues -- 1.41914 1.54303 1.56220 1.56356 1.73326 Alpha virt. eigenvalues -- 1.74430 1.74777 1.79706 1.81818 1.90155 Alpha virt. eigenvalues -- 1.99423 2.02585 2.04834 2.07403 2.08730 Alpha virt. eigenvalues -- 2.10239 2.24483 2.27066 2.27317 2.27754 Alpha virt. eigenvalues -- 2.30206 2.30995 2.33050 2.50876 2.54267 Alpha virt. eigenvalues -- 2.60290 2.60490 2.77894 2.81348 2.86785 Alpha virt. eigenvalues -- 2.89747 4.17400 4.27048 4.28232 4.41849 Alpha virt. eigenvalues -- 4.42267 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088400 0.566647 -0.046190 0.137270 -0.038322 -0.023377 2 C 0.566647 4.786184 0.566647 -0.038322 -0.052386 -0.038322 3 C -0.046190 0.566647 5.088400 -0.023377 -0.038322 0.137270 4 C 0.137270 -0.038322 -0.023377 5.088400 0.566647 -0.046190 5 C -0.038322 -0.052386 -0.038322 0.566647 4.786184 0.566647 6 C -0.023377 -0.038322 0.137270 -0.046190 0.566647 5.088400 7 H 0.362219 -0.028264 0.005820 -0.008693 0.001934 0.000594 8 H -0.054907 0.379932 -0.054907 -0.001126 -0.000372 -0.001126 9 H -0.001126 -0.000372 -0.001126 -0.054907 0.379932 -0.054907 10 H -0.000205 -0.006975 -0.020623 -0.009284 -0.033464 0.377039 11 H 0.000594 0.001934 -0.008693 0.005820 -0.028264 0.362219 12 H 0.377039 -0.033464 -0.009284 -0.020623 -0.006975 -0.000205 13 H 0.005820 -0.028264 0.362219 0.000594 0.001934 -0.008693 14 H -0.009284 -0.033464 0.377039 -0.000205 -0.006975 -0.020623 15 H -0.020623 -0.006975 -0.000205 0.377039 -0.033464 -0.009284 16 H -0.008693 0.001934 0.000594 0.362219 -0.028264 0.005820 7 8 9 10 11 12 1 C 0.362219 -0.054907 -0.001126 -0.000205 0.000594 0.377039 2 C -0.028264 0.379932 -0.000372 -0.006975 0.001934 -0.033464 3 C 0.005820 -0.054907 -0.001126 -0.020623 -0.008693 -0.009284 4 C -0.008693 -0.001126 -0.054907 -0.009284 0.005820 -0.020623 5 C 0.001934 -0.000372 0.379932 -0.033464 -0.028264 -0.006975 6 C 0.000594 -0.001126 -0.054907 0.377039 0.362219 -0.000205 7 H 0.574553 -0.007547 -0.000045 -0.000045 -0.000002 -0.042427 8 H -0.007547 0.617831 0.000027 0.001553 -0.000045 0.005997 9 H -0.000045 0.000027 0.617831 0.005997 -0.007547 0.001553 10 H -0.000045 0.001553 0.005997 0.571778 -0.042427 0.000080 11 H -0.000002 -0.000045 -0.007547 -0.042427 0.574553 -0.000045 12 H -0.042427 0.005997 0.001553 0.000080 -0.000045 0.571778 13 H -0.000231 -0.007547 -0.000045 -0.002025 -0.000772 -0.000096 14 H -0.000096 0.005997 0.001553 0.002259 -0.002025 0.005331 15 H -0.002025 0.001553 0.005997 0.005331 -0.000096 0.002259 16 H -0.000772 -0.000045 -0.007547 -0.000096 -0.000231 -0.002025 13 14 15 16 1 C 0.005820 -0.009284 -0.020623 -0.008693 2 C -0.028264 -0.033464 -0.006975 0.001934 3 C 0.362219 0.377039 -0.000205 0.000594 4 C 0.000594 -0.000205 0.377039 0.362219 5 C 0.001934 -0.006975 -0.033464 -0.028264 6 C -0.008693 -0.020623 -0.009284 0.005820 7 H -0.000231 -0.000096 -0.002025 -0.000772 8 H -0.007547 0.005997 0.001553 -0.000045 9 H -0.000045 0.001553 0.005997 -0.007547 10 H -0.002025 0.002259 0.005331 -0.000096 11 H -0.000772 -0.002025 -0.000096 -0.000231 12 H -0.000096 0.005331 0.002259 -0.002025 13 H 0.574553 -0.042427 -0.000045 -0.000002 14 H -0.042427 0.571778 0.000080 -0.000045 15 H -0.000045 0.000080 0.571778 -0.042427 16 H -0.000002 -0.000045 -0.042427 0.574553 Mulliken charges: 1 1 C -0.335263 2 C -0.036470 3 C -0.335263 4 C -0.335263 5 C -0.036470 6 C -0.335263 7 H 0.145026 8 H 0.114733 9 H 0.114733 10 H 0.151106 11 H 0.145026 12 H 0.151106 13 H 0.145026 14 H 0.151106 15 H 0.151106 16 H 0.145026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039131 2 C 0.078262 3 C -0.039131 4 C -0.039131 5 C 0.078262 6 C -0.039131 Electronic spatial extent (au): = 567.6203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6907 YY= -42.6481 ZZ= -35.4637 XY= -0.0037 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2435 YY= -4.7140 ZZ= 2.4705 XY= -0.0037 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.4320 YYYY= -373.9939 ZZZZ= -312.4008 XXXY= -29.2348 XXXZ= 0.0000 YYYX= -32.9293 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.5311 XXZZ= -70.1195 YYZZ= -109.9602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.1949 N-N= 2.317512377342D+02 E-N=-1.005897498760D+03 KE= 2.325121721740D+02 Symmetry AG KE= 7.508321259967D+01 Symmetry BG KE= 3.963721377702D+01 Symmetry AU KE= 4.169228993453D+01 Symmetry BU KE= 7.609945586278D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002592906 -0.006612642 0.001952792 2 6 -0.001698405 0.009740398 0.000000000 3 6 0.002592906 -0.006612642 -0.001952792 4 6 -0.002592906 0.006612642 0.001952792 5 6 0.001698405 -0.009740398 0.000000000 6 6 -0.002592906 0.006612642 -0.001952792 7 1 0.003606189 0.002920455 0.008029559 8 1 0.010152203 0.000011477 0.000000000 9 1 -0.010152203 -0.000011477 0.000000000 10 1 0.009122423 -0.001708021 -0.001092598 11 1 -0.003606189 -0.002920455 -0.008029559 12 1 -0.009122423 0.001708021 0.001092598 13 1 0.003606189 0.002920455 -0.008029559 14 1 -0.009122423 0.001708021 -0.001092598 15 1 0.009122423 -0.001708021 0.001092598 16 1 -0.003606189 -0.002920455 0.008029559 ------------------------------------------------------------------- Cartesian Forces: Max 0.010152203 RMS 0.005228244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010086226 RMS 0.003817799 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00555 0.00826 0.01830 0.01926 0.02154 Eigenvalues --- 0.02155 0.02156 0.02306 0.02324 0.02482 Eigenvalues --- 0.03174 0.03324 0.03774 0.03805 0.06110 Eigenvalues --- 0.06465 0.08558 0.08983 0.09056 0.11122 Eigenvalues --- 0.11954 0.12576 0.12891 0.15025 0.15038 Eigenvalues --- 0.15510 0.18134 0.20876 0.36485 0.36485 Eigenvalues --- 0.36485 0.36485 0.36501 0.36501 0.36701 Eigenvalues --- 0.36701 0.36701 0.36701 0.42488 0.45088 Eigenvalues --- 0.47434 0.47434 RFO step: Lambda=-5.14430202D-03 EMin= 5.54943549D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04765153 RMS(Int)= 0.00028380 Iteration 2 RMS(Cart)= 0.00039634 RMS(Int)= 0.00015152 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00015152 ClnCor: largest displacement from symmetrization is 6.09D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 0.00810 0.00000 0.02342 0.02316 2.64863 R2 5.94680 0.00576 0.00000 0.14833 0.14856 6.09536 R3 2.03330 0.00915 0.00000 0.02473 0.02473 2.05803 R4 2.03000 0.00931 0.00000 0.02501 0.02501 2.05501 R5 2.62547 0.00810 0.00000 0.02342 0.02316 2.64863 R6 2.03305 0.01009 0.00000 0.02725 0.02725 2.06030 R7 5.94680 0.00576 0.00000 0.14833 0.14856 6.09536 R8 2.03330 0.00915 0.00000 0.02473 0.02473 2.05803 R9 2.03000 0.00931 0.00000 0.02501 0.02501 2.05501 R10 2.62547 0.00810 0.00000 0.02342 0.02316 2.64863 R11 2.03000 0.00931 0.00000 0.02501 0.02501 2.05501 R12 2.03330 0.00915 0.00000 0.02473 0.02473 2.05803 R13 2.62547 0.00810 0.00000 0.02342 0.02316 2.64863 R14 2.03305 0.01009 0.00000 0.02725 0.02725 2.06030 R15 2.03000 0.00931 0.00000 0.02501 0.02501 2.05501 R16 2.03330 0.00915 0.00000 0.02473 0.02473 2.05803 A1 1.00774 -0.00008 0.00000 0.02075 0.02043 1.02817 A2 2.07727 0.00028 0.00000 -0.00544 -0.00546 2.07181 A3 2.07449 -0.00002 0.00000 -0.00289 -0.00307 2.07141 A4 2.45464 0.00148 0.00000 0.00854 0.00863 2.46327 A5 1.69383 -0.00037 0.00000 -0.00015 -0.00003 1.69380 A6 1.98669 -0.00074 0.00000 -0.00747 -0.00763 1.97907 A7 2.10309 -0.00274 0.00000 0.00999 0.00950 2.11259 A8 2.06289 0.00105 0.00000 -0.00779 -0.00763 2.05526 A9 2.06289 0.00105 0.00000 -0.00779 -0.00763 2.05526 A10 1.00774 -0.00008 0.00000 0.02075 0.02043 1.02817 A11 2.07727 0.00028 0.00000 -0.00544 -0.00546 2.07181 A12 2.07449 -0.00002 0.00000 -0.00289 -0.00307 2.07141 A13 2.45464 0.00148 0.00000 0.00854 0.00863 2.46327 A14 1.69383 -0.00037 0.00000 -0.00015 -0.00003 1.69380 A15 1.98669 -0.00074 0.00000 -0.00747 -0.00763 1.97907 A16 1.00774 -0.00008 0.00000 0.02075 0.02043 1.02817 A17 1.69383 -0.00037 0.00000 -0.00015 -0.00003 1.69380 A18 2.45464 0.00148 0.00000 0.00854 0.00863 2.46327 A19 2.07449 -0.00002 0.00000 -0.00289 -0.00307 2.07141 A20 2.07727 0.00028 0.00000 -0.00544 -0.00546 2.07181 A21 1.98669 -0.00074 0.00000 -0.00747 -0.00763 1.97907 A22 2.10309 -0.00274 0.00000 0.00999 0.00950 2.11259 A23 2.06289 0.00105 0.00000 -0.00779 -0.00763 2.05526 A24 2.06289 0.00105 0.00000 -0.00779 -0.00763 2.05526 A25 1.00774 -0.00008 0.00000 0.02075 0.02043 1.02817 A26 1.69383 -0.00037 0.00000 -0.00015 -0.00003 1.69380 A27 2.45464 0.00148 0.00000 0.00854 0.00863 2.46327 A28 2.07449 -0.00002 0.00000 -0.00289 -0.00307 2.07141 A29 2.07727 0.00028 0.00000 -0.00544 -0.00546 2.07181 A30 1.98669 -0.00074 0.00000 -0.00747 -0.00763 1.97907 D1 0.76338 -0.00213 0.00000 -0.00861 -0.00878 0.75460 D2 -2.02398 -0.00033 0.00000 0.01063 0.01056 -2.01342 D3 3.10319 -0.00047 0.00000 0.00678 0.00663 3.10982 D4 0.31584 0.00133 0.00000 0.02601 0.02597 0.34181 D5 -0.62425 -0.00160 0.00000 -0.02462 -0.02458 -0.64883 D6 2.87158 0.00021 0.00000 -0.00538 -0.00524 2.86634 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.05059 -0.00023 0.00000 0.00792 0.00790 1.05848 D9 -1.43539 -0.00032 0.00000 0.01079 0.01073 -1.42466 D10 1.43539 0.00032 0.00000 -0.01079 -0.01073 1.42466 D11 -0.65561 0.00009 0.00000 -0.00286 -0.00283 -0.65845 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05059 0.00023 0.00000 -0.00792 -0.00790 -1.05848 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65561 -0.00009 0.00000 0.00286 0.00283 0.65845 D16 -0.76338 0.00213 0.00000 0.00861 0.00878 -0.75460 D17 -3.10319 0.00047 0.00000 -0.00678 -0.00663 -3.10982 D18 0.62425 0.00160 0.00000 0.02462 0.02458 0.64883 D19 2.02398 0.00033 0.00000 -0.01063 -0.01056 2.01342 D20 -0.31584 -0.00133 0.00000 -0.02601 -0.02597 -0.34181 D21 -2.87158 -0.00021 0.00000 0.00538 0.00524 -2.86634 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05059 0.00023 0.00000 -0.00792 -0.00790 -1.05848 D24 1.43539 0.00032 0.00000 -0.01079 -0.01073 1.42466 D25 -1.43539 -0.00032 0.00000 0.01079 0.01073 -1.42466 D26 0.65561 -0.00009 0.00000 0.00286 0.00283 0.65845 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05059 -0.00023 0.00000 0.00792 0.00790 1.05848 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65561 0.00009 0.00000 -0.00286 -0.00283 -0.65845 D31 0.76338 -0.00213 0.00000 -0.00861 -0.00878 0.75460 D32 -2.02398 -0.00033 0.00000 0.01063 0.01056 -2.01342 D33 -0.62425 -0.00160 0.00000 -0.02462 -0.02458 -0.64883 D34 2.87158 0.00021 0.00000 -0.00538 -0.00524 2.86634 D35 3.10319 -0.00047 0.00000 0.00678 0.00663 3.10982 D36 0.31584 0.00133 0.00000 0.02601 0.02597 0.34181 D37 -0.76338 0.00213 0.00000 0.00861 0.00878 -0.75460 D38 0.62425 0.00160 0.00000 0.02462 0.02458 0.64883 D39 -3.10319 0.00047 0.00000 -0.00678 -0.00663 -3.10982 D40 2.02398 0.00033 0.00000 -0.01063 -0.01056 2.01342 D41 -2.87158 -0.00021 0.00000 0.00538 0.00524 -2.86634 D42 -0.31584 -0.00133 0.00000 -0.02601 -0.02597 -0.34181 Item Value Threshold Converged? Maximum Force 0.010086 0.000450 NO RMS Force 0.003818 0.000300 NO Maximum Displacement 0.126654 0.001800 NO RMS Displacement 0.047703 0.001200 NO Predicted change in Energy=-2.751570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011848 1.054572 1.220140 2 6 0 0.633943 1.352435 0.000000 3 6 0 0.011848 1.054572 -1.220140 4 6 0 -0.011848 -1.054572 1.220140 5 6 0 -0.633943 -1.352435 0.000000 6 6 0 -0.011848 -1.054572 -1.220140 7 1 0 0.542406 1.274967 2.145340 8 1 0 1.716665 1.480461 0.000000 9 1 0 -1.716665 -1.480461 0.000000 10 1 0 1.065624 -1.177818 -1.300443 11 1 0 -0.542406 -1.274967 -2.145340 12 1 0 -1.065624 1.177818 1.300443 13 1 0 0.542406 1.274967 -2.145340 14 1 0 -1.065624 1.177818 -1.300443 15 1 0 1.065624 -1.177818 1.300443 16 1 0 -0.542406 -1.274967 2.145340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401594 0.000000 3 C 2.440281 1.401594 0.000000 4 C 2.109278 2.774792 3.225527 0.000000 5 C 2.774792 2.987282 2.774792 1.401594 0.000000 6 C 3.225527 2.774792 2.109278 2.440281 1.401594 7 H 1.089064 2.148689 3.414165 2.567089 3.590198 8 H 2.139282 1.090266 2.139282 3.301953 3.681122 9 H 3.301953 3.681122 3.301953 2.139282 1.090266 10 H 3.528080 2.877444 2.469911 2.743989 2.147131 11 H 4.130425 3.590198 2.567089 3.414165 2.148689 12 H 1.087466 2.147131 2.743989 2.469911 2.877444 13 H 3.414165 2.148689 1.089064 4.130425 3.590198 14 H 2.743989 2.147131 1.087466 3.528080 2.877444 15 H 2.469911 2.877444 3.528080 1.087466 2.147131 16 H 2.567089 3.590198 4.130425 1.089064 2.148689 6 7 8 9 10 6 C 0.000000 7 H 4.130425 0.000000 8 H 3.301953 2.454302 0.000000 9 H 2.139282 4.159119 4.533743 0.000000 10 H 1.087466 4.261846 3.030092 3.086078 0.000000 11 H 1.089064 5.107731 4.159119 2.454302 1.819079 12 H 3.528080 1.819079 3.086078 3.030092 4.105587 13 H 2.567089 4.290680 2.454302 4.159119 2.646462 14 H 2.469911 3.803764 3.086078 3.030092 3.176671 15 H 2.743989 2.646462 3.030092 3.086078 2.600886 16 H 3.414165 2.771097 4.159119 2.454302 3.803764 11 12 13 14 15 11 H 0.000000 12 H 4.261846 0.000000 13 H 2.771097 3.803764 0.000000 14 H 2.646462 2.600886 1.819079 0.000000 15 H 3.803764 3.176671 4.261846 4.105587 0.000000 16 H 4.290680 2.646462 5.107731 4.261846 1.819079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.054639 1.220140 2 6 0 0.618710 1.359471 0.000000 3 6 0 0.000000 1.054639 -1.220140 4 6 0 0.000000 -1.054639 1.220140 5 6 0 -0.618710 -1.359471 0.000000 6 6 0 0.000000 -1.054639 -1.220140 7 1 0 0.528049 1.280980 2.145340 8 1 0 1.699926 1.499653 0.000000 9 1 0 -1.699926 -1.499653 0.000000 10 1 0 1.078788 -1.165773 -1.300443 11 1 0 -0.528049 -1.280980 -2.145340 12 1 0 -1.078788 1.165773 1.300443 13 1 0 0.528049 1.280980 -2.145340 14 1 0 -1.078788 1.165773 -1.300443 15 1 0 1.078788 -1.165773 1.300443 16 1 0 -0.528049 -1.280980 2.145340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4995637 3.7380418 2.3338413 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9805486410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.23D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005853 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555459398 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000183305 -0.001744322 -0.000098721 2 6 -0.001687298 -0.004650964 0.000000000 3 6 0.000183305 -0.001744322 0.000098721 4 6 -0.000183305 0.001744322 -0.000098721 5 6 0.001687298 0.004650964 0.000000000 6 6 -0.000183305 0.001744322 0.000098721 7 1 -0.000187266 -0.001018874 0.000148974 8 1 0.000295015 -0.000565711 0.000000000 9 1 -0.000295015 0.000565711 0.000000000 10 1 0.000105690 0.001354917 0.000187847 11 1 0.000187266 0.001018874 -0.000148974 12 1 -0.000105690 -0.001354917 -0.000187847 13 1 -0.000187266 -0.001018874 -0.000148974 14 1 -0.000105690 -0.001354917 0.000187847 15 1 0.000105690 0.001354917 -0.000187847 16 1 0.000187266 0.001018874 0.000148974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650964 RMS 0.001241853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007808149 RMS 0.001965624 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-03 DEPred=-2.75D-03 R= 3.78D-01 Trust test= 3.78D-01 RLast= 2.50D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00841 0.01931 0.02151 0.02166 Eigenvalues --- 0.02168 0.02289 0.02335 0.02343 0.02538 Eigenvalues --- 0.03213 0.03880 0.03899 0.04525 0.06482 Eigenvalues --- 0.07068 0.08380 0.08953 0.09509 0.10972 Eigenvalues --- 0.11811 0.12496 0.12675 0.14951 0.14967 Eigenvalues --- 0.15622 0.18222 0.20512 0.29940 0.36485 Eigenvalues --- 0.36485 0.36485 0.36501 0.36504 0.36620 Eigenvalues --- 0.36701 0.36701 0.36701 0.41820 0.45256 Eigenvalues --- 0.47434 0.47434 RFO step: Lambda=-2.49849274D-03 EMin= 5.44926158D-03 Quartic linear search produced a step of -0.37605. Iteration 1 RMS(Cart)= 0.06121674 RMS(Int)= 0.00076462 Iteration 2 RMS(Cart)= 0.00096808 RMS(Int)= 0.00028795 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00028795 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64863 0.00293 -0.00871 0.02163 0.01239 2.66102 R2 6.09536 -0.00781 -0.05587 -0.09834 -0.15374 5.94163 R3 2.05803 -0.00017 -0.00930 0.02198 0.01268 2.07071 R4 2.05501 -0.00006 -0.00941 0.02242 0.01301 2.06802 R5 2.64863 0.00293 -0.00871 0.02163 0.01239 2.66102 R6 2.06030 0.00023 -0.01025 0.02493 0.01468 2.07498 R7 6.09536 -0.00781 -0.05587 -0.09834 -0.15374 5.94163 R8 2.05803 -0.00017 -0.00930 0.02198 0.01268 2.07071 R9 2.05501 -0.00006 -0.00941 0.02242 0.01301 2.06802 R10 2.64863 0.00293 -0.00871 0.02163 0.01239 2.66102 R11 2.05501 -0.00006 -0.00941 0.02242 0.01301 2.06802 R12 2.05803 -0.00017 -0.00930 0.02198 0.01268 2.07071 R13 2.64863 0.00293 -0.00871 0.02163 0.01239 2.66102 R14 2.06030 0.00023 -0.01025 0.02493 0.01468 2.07498 R15 2.05501 -0.00006 -0.00941 0.02242 0.01301 2.06802 R16 2.05803 -0.00017 -0.00930 0.02198 0.01268 2.07071 A1 1.02817 -0.00454 -0.00768 -0.01125 -0.01932 1.00885 A2 2.07181 0.00280 0.00205 0.00299 0.00548 2.07729 A3 2.07141 -0.00018 0.00116 0.00541 0.00636 2.07777 A4 2.46327 0.00053 -0.00325 0.01109 0.00792 2.47119 A5 1.69380 0.00058 0.00001 -0.00601 -0.00583 1.68797 A6 1.97907 -0.00068 0.00287 -0.00263 0.00008 1.97914 A7 2.11259 0.00254 -0.00357 0.00212 -0.00260 2.10999 A8 2.05526 -0.00128 0.00287 -0.00854 -0.00549 2.04977 A9 2.05526 -0.00128 0.00287 -0.00854 -0.00549 2.04977 A10 1.02817 -0.00454 -0.00768 -0.01125 -0.01932 1.00885 A11 2.07181 0.00280 0.00205 0.00299 0.00548 2.07729 A12 2.07141 -0.00018 0.00116 0.00541 0.00636 2.07777 A13 2.46327 0.00053 -0.00325 0.01109 0.00792 2.47119 A14 1.69380 0.00058 0.00001 -0.00601 -0.00583 1.68797 A15 1.97907 -0.00068 0.00287 -0.00263 0.00008 1.97914 A16 1.02817 -0.00454 -0.00768 -0.01125 -0.01932 1.00885 A17 1.69380 0.00058 0.00001 -0.00601 -0.00583 1.68797 A18 2.46327 0.00053 -0.00325 0.01109 0.00792 2.47119 A19 2.07141 -0.00018 0.00116 0.00541 0.00636 2.07777 A20 2.07181 0.00280 0.00205 0.00299 0.00548 2.07729 A21 1.97907 -0.00068 0.00287 -0.00263 0.00008 1.97914 A22 2.11259 0.00254 -0.00357 0.00212 -0.00260 2.10999 A23 2.05526 -0.00128 0.00287 -0.00854 -0.00549 2.04977 A24 2.05526 -0.00128 0.00287 -0.00854 -0.00549 2.04977 A25 1.02817 -0.00454 -0.00768 -0.01125 -0.01932 1.00885 A26 1.69380 0.00058 0.00001 -0.00601 -0.00583 1.68797 A27 2.46327 0.00053 -0.00325 0.01109 0.00792 2.47119 A28 2.07141 -0.00018 0.00116 0.00541 0.00636 2.07777 A29 2.07181 0.00280 0.00205 0.00299 0.00548 2.07729 A30 1.97907 -0.00068 0.00287 -0.00263 0.00008 1.97914 D1 0.75460 -0.00060 0.00330 -0.04448 -0.04148 0.71312 D2 -2.01342 -0.00024 -0.00397 0.00209 -0.00199 -2.01541 D3 3.10982 -0.00161 -0.00249 -0.03425 -0.03698 3.07284 D4 0.34181 -0.00125 -0.00977 0.01233 0.00250 0.34432 D5 -0.64883 0.00148 0.00925 -0.02523 -0.01597 -0.66481 D6 2.86634 0.00184 0.00197 0.02134 0.02351 2.88985 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05848 -0.00032 -0.00297 -0.01237 -0.01546 1.04303 D9 -1.42466 -0.00091 -0.00403 -0.01291 -0.01720 -1.44186 D10 1.42466 0.00091 0.00403 0.01291 0.01720 1.44186 D11 -0.65845 0.00059 0.00107 0.00054 0.00174 -0.65671 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05848 0.00032 0.00297 0.01237 0.01546 -1.04303 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65845 -0.00059 -0.00107 -0.00054 -0.00174 0.65671 D16 -0.75460 0.00060 -0.00330 0.04448 0.04148 -0.71312 D17 -3.10982 0.00161 0.00249 0.03425 0.03698 -3.07284 D18 0.64883 -0.00148 -0.00925 0.02523 0.01597 0.66481 D19 2.01342 0.00024 0.00397 -0.00209 0.00199 2.01541 D20 -0.34181 0.00125 0.00977 -0.01233 -0.00250 -0.34432 D21 -2.86634 -0.00184 -0.00197 -0.02134 -0.02351 -2.88985 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05848 0.00032 0.00297 0.01237 0.01546 -1.04303 D24 1.42466 0.00091 0.00403 0.01291 0.01720 1.44186 D25 -1.42466 -0.00091 -0.00403 -0.01291 -0.01720 -1.44186 D26 0.65845 -0.00059 -0.00107 -0.00054 -0.00174 0.65671 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05848 -0.00032 -0.00297 -0.01237 -0.01546 1.04303 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65845 0.00059 0.00107 0.00054 0.00174 -0.65671 D31 0.75460 -0.00060 0.00330 -0.04448 -0.04148 0.71312 D32 -2.01342 -0.00024 -0.00397 0.00209 -0.00199 -2.01541 D33 -0.64883 0.00148 0.00925 -0.02523 -0.01597 -0.66481 D34 2.86634 0.00184 0.00197 0.02134 0.02351 2.88985 D35 3.10982 -0.00161 -0.00249 -0.03425 -0.03698 3.07284 D36 0.34181 -0.00125 -0.00977 0.01233 0.00250 0.34432 D37 -0.75460 0.00060 -0.00330 0.04448 0.04148 -0.71312 D38 0.64883 -0.00148 -0.00925 0.02523 0.01597 0.66481 D39 -3.10982 0.00161 0.00249 0.03425 0.03698 -3.07284 D40 2.01342 0.00024 0.00397 -0.00209 0.00199 2.01541 D41 -2.86634 -0.00184 -0.00197 -0.02134 -0.02351 -2.88985 D42 -0.34181 0.00125 0.00977 -0.01233 -0.00250 -0.34432 Item Value Threshold Converged? Maximum Force 0.007808 0.000450 NO RMS Force 0.001966 0.000300 NO Maximum Displacement 0.169839 0.001800 NO RMS Displacement 0.061630 0.001200 NO Predicted change in Energy=-1.723363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010366 0.985315 1.224950 2 6 0 0.627195 1.304559 0.000000 3 6 0 0.010366 0.985315 -1.224950 4 6 0 -0.010366 -0.985315 1.224950 5 6 0 -0.627195 -1.304559 0.000000 6 6 0 -0.010366 -0.985315 -1.224950 7 1 0 0.546286 1.188566 2.158865 8 1 0 1.718183 1.428751 0.000000 9 1 0 -1.718183 -1.428751 0.000000 10 1 0 1.075369 -1.087943 -1.315782 11 1 0 -0.546286 -1.188566 -2.158865 12 1 0 -1.075369 1.087943 1.315782 13 1 0 0.546286 1.188566 -2.158865 14 1 0 -1.075369 1.087943 -1.315782 15 1 0 1.075369 -1.087943 1.315782 16 1 0 -0.546286 -1.188566 2.158865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408154 0.000000 3 C 2.449900 1.408154 0.000000 4 C 1.970739 2.674044 3.144173 0.000000 5 C 2.674044 2.894994 2.674044 1.408154 0.000000 6 C 3.144173 2.674044 1.970739 2.449900 1.408154 7 H 1.095773 2.163492 3.432015 2.430601 3.500490 8 H 2.147970 1.098034 2.147970 3.211868 3.601635 9 H 3.211868 3.601635 3.211868 2.147970 1.098034 10 H 3.447891 2.766986 2.332570 2.764900 2.162621 11 H 4.060274 3.500490 2.430601 3.432015 2.163492 12 H 1.094352 2.162621 2.764900 2.332570 2.766986 13 H 3.432015 2.163492 1.095773 4.060274 3.500490 14 H 2.764900 2.162621 1.094352 3.447891 2.766986 15 H 2.332570 2.766986 3.447891 1.094352 2.162621 16 H 2.430601 3.500490 4.060274 1.095773 2.163492 6 7 8 9 10 6 C 0.000000 7 H 4.060274 0.000000 8 H 3.211868 2.468143 0.000000 9 H 2.147970 4.079077 4.469219 0.000000 10 H 1.094352 4.187553 2.911742 3.106665 0.000000 11 H 1.095773 5.048492 4.079077 2.468143 1.830487 12 H 3.447891 1.830487 3.106665 2.911742 4.035504 13 H 2.430601 4.317730 2.468143 4.079077 2.484595 14 H 2.332570 3.835761 3.106665 2.911742 3.059438 15 H 2.764900 2.484595 2.911742 3.106665 2.631564 16 H 3.432015 2.616195 4.079077 2.468143 3.835761 11 12 13 14 15 11 H 0.000000 12 H 4.187553 0.000000 13 H 2.616195 3.835761 0.000000 14 H 2.484595 2.631564 1.830487 0.000000 15 H 3.835761 3.059438 4.187553 4.035504 0.000000 16 H 4.317730 2.484595 5.048492 4.187553 1.830487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254298 0.951990 1.224950 2 6 0 0.254298 1.424984 0.000000 3 6 0 -0.254298 0.951990 -1.224950 4 6 0 0.254298 -0.951990 1.224950 5 6 0 -0.254298 -1.424984 0.000000 6 6 0 0.254298 -0.951990 -1.224950 7 1 0 0.207467 1.291540 2.158865 8 1 0 1.271998 1.837254 0.000000 9 1 0 -1.271998 -1.837254 0.000000 10 1 0 1.327777 -0.759638 -1.315782 11 1 0 -0.207467 -1.291540 -2.158865 12 1 0 -1.327777 0.759638 1.315782 13 1 0 0.207467 1.291540 -2.158865 14 1 0 -1.327777 0.759638 -1.315782 15 1 0 1.327777 -0.759638 1.315782 16 1 0 -0.207467 -1.291540 2.158865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4733840 4.0991656 2.4545136 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3780832609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991705 0.000000 0.000000 -0.128536 Ang= -14.77 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555365646 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003614212 -0.001876612 0.000341129 2 6 0.002742540 0.004137915 0.000000000 3 6 -0.003614212 -0.001876612 -0.000341129 4 6 0.003614212 0.001876612 0.000341129 5 6 -0.002742540 -0.004137915 0.000000000 6 6 0.003614212 0.001876612 -0.000341129 7 1 -0.002657736 0.001309217 -0.004117497 8 1 -0.004880094 -0.000631127 0.000000000 9 1 0.004880094 0.000631127 0.000000000 10 1 -0.004980296 -0.004147399 0.000300299 11 1 0.002657736 -0.001309217 0.004117497 12 1 0.004980296 0.004147399 -0.000300299 13 1 -0.002657736 0.001309217 0.004117497 14 1 0.004980296 0.004147399 0.000300299 15 1 -0.004980296 -0.004147399 -0.000300299 16 1 0.002657736 -0.001309217 -0.004117497 ------------------------------------------------------------------- Cartesian Forces: Max 0.004980296 RMS 0.003013237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004921552 RMS 0.002866919 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 9.38D-05 DEPred=-1.72D-03 R=-5.44D-02 Trust test=-5.44D-02 RLast= 2.64D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49253. Iteration 1 RMS(Cart)= 0.03036264 RMS(Int)= 0.00017375 Iteration 2 RMS(Cart)= 0.00024265 RMS(Int)= 0.00008514 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008514 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66102 -0.00481 -0.00610 0.00000 -0.00595 2.65507 R2 5.94163 0.00439 0.07572 0.00000 0.07558 6.01721 R3 2.07071 -0.00457 -0.00624 0.00000 -0.00624 2.06447 R4 2.06802 -0.00458 -0.00641 0.00000 -0.00641 2.06162 R5 2.66102 -0.00481 -0.00610 0.00000 -0.00595 2.65507 R6 2.07498 -0.00492 -0.00723 0.00000 -0.00723 2.06775 R7 5.94163 0.00439 0.07572 0.00000 0.07558 6.01721 R8 2.07071 -0.00457 -0.00624 0.00000 -0.00624 2.06447 R9 2.06802 -0.00458 -0.00641 0.00000 -0.00641 2.06162 R10 2.66102 -0.00481 -0.00610 0.00000 -0.00595 2.65507 R11 2.06802 -0.00458 -0.00641 0.00000 -0.00641 2.06162 R12 2.07071 -0.00457 -0.00624 0.00000 -0.00624 2.06447 R13 2.66102 -0.00481 -0.00610 0.00000 -0.00595 2.65507 R14 2.07498 -0.00492 -0.00723 0.00000 -0.00723 2.06775 R15 2.06802 -0.00458 -0.00641 0.00000 -0.00641 2.06162 R16 2.07071 -0.00457 -0.00624 0.00000 -0.00624 2.06447 A1 1.00885 0.00432 0.00952 0.00000 0.00965 1.01850 A2 2.07729 -0.00234 -0.00270 0.00000 -0.00281 2.07448 A3 2.07777 -0.00059 -0.00313 0.00000 -0.00306 2.07471 A4 2.47119 -0.00124 -0.00390 0.00000 -0.00393 2.46726 A5 1.68797 0.00139 0.00287 0.00000 0.00282 1.69079 A6 1.97914 0.00000 -0.00004 0.00000 0.00002 1.97916 A7 2.10999 -0.00346 0.00128 0.00000 0.00161 2.11160 A8 2.04977 0.00192 0.00270 0.00000 0.00264 2.05241 A9 2.04977 0.00192 0.00270 0.00000 0.00264 2.05241 A10 1.00885 0.00432 0.00952 0.00000 0.00965 1.01850 A11 2.07729 -0.00234 -0.00270 0.00000 -0.00281 2.07448 A12 2.07777 -0.00059 -0.00313 0.00000 -0.00306 2.07471 A13 2.47119 -0.00124 -0.00390 0.00000 -0.00393 2.46726 A14 1.68797 0.00139 0.00287 0.00000 0.00282 1.69079 A15 1.97914 0.00000 -0.00004 0.00000 0.00002 1.97916 A16 1.00885 0.00432 0.00952 0.00000 0.00965 1.01850 A17 1.68797 0.00139 0.00287 0.00000 0.00282 1.69079 A18 2.47119 -0.00124 -0.00390 0.00000 -0.00393 2.46726 A19 2.07777 -0.00059 -0.00313 0.00000 -0.00306 2.07471 A20 2.07729 -0.00234 -0.00270 0.00000 -0.00281 2.07448 A21 1.97914 0.00000 -0.00004 0.00000 0.00002 1.97916 A22 2.10999 -0.00346 0.00128 0.00000 0.00161 2.11160 A23 2.04977 0.00192 0.00270 0.00000 0.00264 2.05241 A24 2.04977 0.00192 0.00270 0.00000 0.00264 2.05241 A25 1.00885 0.00432 0.00952 0.00000 0.00965 1.01850 A26 1.68797 0.00139 0.00287 0.00000 0.00282 1.69079 A27 2.47119 -0.00124 -0.00390 0.00000 -0.00393 2.46726 A28 2.07777 -0.00059 -0.00313 0.00000 -0.00306 2.07471 A29 2.07729 -0.00234 -0.00270 0.00000 -0.00281 2.07448 A30 1.97914 0.00000 -0.00004 0.00000 0.00002 1.97916 D1 0.71312 0.00344 0.02043 0.00000 0.02052 0.73364 D2 -2.01541 0.00192 0.00098 0.00000 0.00102 -2.01439 D3 3.07284 0.00340 0.01821 0.00000 0.01829 3.09113 D4 0.34432 0.00189 -0.00123 0.00000 -0.00122 0.34310 D5 -0.66481 -0.00188 0.00787 0.00000 0.00786 -0.65695 D6 2.88985 -0.00340 -0.01158 0.00000 -0.01164 2.87821 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04303 0.00263 0.00761 0.00000 0.00765 1.05067 D9 -1.44186 0.00180 0.00847 0.00000 0.00854 -1.43332 D10 1.44186 -0.00180 -0.00847 0.00000 -0.00854 1.43332 D11 -0.65671 0.00083 -0.00086 0.00000 -0.00089 -0.65760 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04303 -0.00263 -0.00761 0.00000 -0.00765 -1.05067 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65671 -0.00083 0.00086 0.00000 0.00089 0.65760 D16 -0.71312 -0.00344 -0.02043 0.00000 -0.02052 -0.73364 D17 -3.07284 -0.00340 -0.01821 0.00000 -0.01829 -3.09113 D18 0.66481 0.00188 -0.00787 0.00000 -0.00786 0.65695 D19 2.01541 -0.00192 -0.00098 0.00000 -0.00102 2.01439 D20 -0.34432 -0.00189 0.00123 0.00000 0.00122 -0.34310 D21 -2.88985 0.00340 0.01158 0.00000 0.01164 -2.87821 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04303 -0.00263 -0.00761 0.00000 -0.00765 -1.05067 D24 1.44186 -0.00180 -0.00847 0.00000 -0.00854 1.43332 D25 -1.44186 0.00180 0.00847 0.00000 0.00854 -1.43332 D26 0.65671 -0.00083 0.00086 0.00000 0.00089 0.65760 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04303 0.00263 0.00761 0.00000 0.00765 1.05067 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65671 0.00083 -0.00086 0.00000 -0.00089 -0.65760 D31 0.71312 0.00344 0.02043 0.00000 0.02052 0.73364 D32 -2.01541 0.00192 0.00098 0.00000 0.00102 -2.01439 D33 -0.66481 -0.00188 0.00787 0.00000 0.00786 -0.65695 D34 2.88985 -0.00340 -0.01158 0.00000 -0.01164 2.87821 D35 3.07284 0.00340 0.01821 0.00000 0.01829 3.09113 D36 0.34432 0.00189 -0.00123 0.00000 -0.00122 0.34310 D37 -0.71312 -0.00344 -0.02043 0.00000 -0.02052 -0.73364 D38 0.66481 0.00188 -0.00787 0.00000 -0.00786 0.65695 D39 -3.07284 -0.00340 -0.01821 0.00000 -0.01829 -3.09113 D40 2.01541 -0.00192 -0.00098 0.00000 -0.00102 2.01439 D41 -2.88985 0.00340 0.01158 0.00000 0.01164 -2.87821 D42 -0.34432 -0.00189 0.00123 0.00000 0.00122 -0.34310 Item Value Threshold Converged? Maximum Force 0.004922 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.083861 0.001800 NO RMS Displacement 0.030465 0.001200 NO Predicted change in Energy=-1.064661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011136 1.019533 1.222768 2 6 0 0.630492 1.328198 0.000000 3 6 0 0.011136 1.019533 -1.222768 4 6 0 -0.011136 -1.019533 1.222768 5 6 0 -0.630492 -1.328198 0.000000 6 6 0 -0.011136 -1.019533 -1.222768 7 1 0 0.544543 1.231443 2.152316 8 1 0 1.717401 1.454375 0.000000 9 1 0 -1.717401 -1.454375 0.000000 10 1 0 1.070578 -1.132321 -1.308617 11 1 0 -0.544543 -1.231443 -2.152316 12 1 0 -1.070578 1.132321 1.308617 13 1 0 0.544543 1.231443 -2.152316 14 1 0 -1.070578 1.132321 -1.308617 15 1 0 1.070578 -1.132321 1.308617 16 1 0 -0.544543 -1.231443 2.152316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405005 0.000000 3 C 2.445537 1.405005 0.000000 4 C 2.039188 2.723727 3.184170 0.000000 5 C 2.723727 2.940497 2.723727 1.405005 0.000000 6 C 3.184170 2.723727 2.039188 2.445537 1.405005 7 H 1.092469 2.156204 3.423540 2.497945 3.544705 8 H 2.143733 1.094208 2.143733 3.256259 3.640785 9 H 3.256259 3.640785 3.256259 2.143733 1.094208 10 H 3.487234 2.821401 2.400055 2.755129 2.155107 11 H 4.094736 3.544705 2.497945 3.423540 2.156204 12 H 1.090960 2.155107 2.755129 2.400055 2.821401 13 H 3.423540 2.156204 1.092469 4.094736 3.544705 14 H 2.755129 2.155107 1.090960 3.487234 2.821401 15 H 2.400055 2.821401 3.487234 1.090960 2.155107 16 H 2.497945 3.544705 4.094736 1.092469 2.156204 6 7 8 9 10 6 C 0.000000 7 H 4.094736 0.000000 8 H 3.256259 2.461252 0.000000 9 H 2.143733 4.118552 4.500966 0.000000 10 H 1.090960 4.223996 2.970161 3.096614 0.000000 11 H 1.092469 5.077575 4.118552 2.461252 1.824902 12 H 3.487234 1.824902 3.096614 2.970161 4.069773 13 H 2.497945 4.304633 2.461252 4.118552 2.564355 14 H 2.400055 3.820536 3.096614 2.970161 3.116592 15 H 2.755129 2.564355 2.970161 3.096614 2.617234 16 H 3.423540 2.692937 4.118552 2.461252 3.820536 11 12 13 14 15 11 H 0.000000 12 H 4.223996 0.000000 13 H 2.692937 3.820536 0.000000 14 H 2.564355 2.617234 1.824902 0.000000 15 H 3.820536 3.116592 4.223996 4.069773 0.000000 16 H 4.304633 2.564355 5.077575 4.223996 1.824902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.019594 1.222768 2 6 0 0.615949 1.335005 0.000000 3 6 0 0.000000 1.019594 -1.222768 4 6 0 0.000000 -1.019594 1.222768 5 6 0 -0.615949 -1.335005 0.000000 6 6 0 0.000000 -1.019594 -1.222768 7 1 0 0.531061 1.237316 2.152316 8 1 0 1.701414 1.473046 0.000000 9 1 0 -1.701414 -1.473046 0.000000 10 1 0 1.082880 -1.120561 -1.308617 11 1 0 -0.531061 -1.237316 -2.152316 12 1 0 -1.082880 1.120561 1.308617 13 1 0 0.531061 1.237316 -2.152316 14 1 0 -1.082880 1.120561 -1.308617 15 1 0 1.082880 -1.120561 1.308617 16 1 0 -0.531061 -1.237316 2.152316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4849821 3.9150872 2.3940855 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6456752280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.17D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000784 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991604 0.000000 0.000000 0.129314 Ang= 14.86 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) Virtual (BU) (AG) (AU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556367661 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001578193 -0.002032269 -0.000034745 2 6 0.000355908 -0.000561191 0.000000000 3 6 -0.001578193 -0.002032269 0.000034745 4 6 0.001578193 0.002032269 -0.000034745 5 6 -0.000355908 0.000561191 0.000000000 6 6 0.001578193 0.002032269 0.000034745 7 1 -0.001434742 0.000010979 -0.002039714 8 1 -0.002357662 -0.000600077 0.000000000 9 1 0.002357662 0.000600077 0.000000000 10 1 -0.002533986 -0.001191689 0.000274550 11 1 0.001434742 -0.000010979 0.002039714 12 1 0.002533986 0.001191689 -0.000274550 13 1 -0.001434742 0.000010979 0.002039714 14 1 0.002533986 0.001191689 0.000274550 15 1 -0.002533986 -0.001191689 -0.000274550 16 1 0.001434742 -0.000010979 -0.002039714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533986 RMS 0.001412379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472685 RMS 0.001060805 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00815 0.01909 0.01931 0.02136 Eigenvalues --- 0.02139 0.02290 0.02344 0.02495 0.02632 Eigenvalues --- 0.03183 0.03816 0.03829 0.06502 0.06653 Eigenvalues --- 0.06710 0.08417 0.08985 0.09600 0.11034 Eigenvalues --- 0.11885 0.12555 0.13208 0.14853 0.14877 Eigenvalues --- 0.15802 0.18275 0.26995 0.36384 0.36485 Eigenvalues --- 0.36485 0.36485 0.36501 0.36595 0.36701 Eigenvalues --- 0.36701 0.36701 0.37110 0.41717 0.45216 Eigenvalues --- 0.47434 0.47434 RFO step: Lambda=-6.90290955D-04 EMin= 5.53314271D-03 Quartic linear search produced a step of -0.00235. Iteration 1 RMS(Cart)= 0.01824788 RMS(Int)= 0.00017435 Iteration 2 RMS(Cart)= 0.00014709 RMS(Int)= 0.00006828 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006828 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65507 -0.00085 -0.00002 -0.00122 -0.00130 2.65377 R2 6.01721 -0.00247 0.00018 -0.04922 -0.04897 5.96823 R3 2.06447 -0.00243 -0.00002 -0.00270 -0.00272 2.06175 R4 2.06162 -0.00241 -0.00002 -0.00258 -0.00259 2.05902 R5 2.65507 -0.00085 -0.00002 -0.00122 -0.00130 2.65377 R6 2.06775 -0.00241 -0.00002 -0.00234 -0.00235 2.06540 R7 6.01721 -0.00247 0.00018 -0.04922 -0.04897 5.96823 R8 2.06447 -0.00243 -0.00002 -0.00270 -0.00272 2.06175 R9 2.06162 -0.00241 -0.00002 -0.00258 -0.00259 2.05902 R10 2.65507 -0.00085 -0.00002 -0.00122 -0.00130 2.65377 R11 2.06162 -0.00241 -0.00002 -0.00258 -0.00259 2.05902 R12 2.06447 -0.00243 -0.00002 -0.00270 -0.00272 2.06175 R13 2.65507 -0.00085 -0.00002 -0.00122 -0.00130 2.65377 R14 2.06775 -0.00241 -0.00002 -0.00234 -0.00235 2.06540 R15 2.06162 -0.00241 -0.00002 -0.00258 -0.00259 2.05902 R16 2.06447 -0.00243 -0.00002 -0.00270 -0.00272 2.06175 A1 1.01850 -0.00054 0.00002 -0.00811 -0.00810 1.01040 A2 2.07448 0.00049 -0.00001 0.00060 0.00061 2.07509 A3 2.07471 -0.00043 -0.00001 -0.01182 -0.01183 2.06288 A4 2.46726 -0.00024 -0.00001 0.00294 0.00288 2.47014 A5 1.69079 0.00098 0.00001 0.01247 0.01239 1.70318 A6 1.97916 -0.00041 0.00000 -0.00106 -0.00127 1.97789 A7 2.11160 -0.00028 0.00000 -0.00916 -0.00929 2.10231 A8 2.05241 0.00021 0.00001 0.00332 0.00337 2.05579 A9 2.05241 0.00021 0.00001 0.00332 0.00337 2.05579 A10 1.01850 -0.00054 0.00002 -0.00811 -0.00810 1.01040 A11 2.07448 0.00049 -0.00001 0.00060 0.00061 2.07509 A12 2.07471 -0.00043 -0.00001 -0.01182 -0.01183 2.06288 A13 2.46726 -0.00024 -0.00001 0.00294 0.00288 2.47014 A14 1.69079 0.00098 0.00001 0.01247 0.01239 1.70318 A15 1.97916 -0.00041 0.00000 -0.00106 -0.00127 1.97789 A16 1.01850 -0.00054 0.00002 -0.00811 -0.00810 1.01040 A17 1.69079 0.00098 0.00001 0.01247 0.01239 1.70318 A18 2.46726 -0.00024 -0.00001 0.00294 0.00288 2.47014 A19 2.07471 -0.00043 -0.00001 -0.01182 -0.01183 2.06288 A20 2.07448 0.00049 -0.00001 0.00060 0.00061 2.07509 A21 1.97916 -0.00041 0.00000 -0.00106 -0.00127 1.97789 A22 2.11160 -0.00028 0.00000 -0.00916 -0.00929 2.10231 A23 2.05241 0.00021 0.00001 0.00332 0.00337 2.05579 A24 2.05241 0.00021 0.00001 0.00332 0.00337 2.05579 A25 1.01850 -0.00054 0.00002 -0.00811 -0.00810 1.01040 A26 1.69079 0.00098 0.00001 0.01247 0.01239 1.70318 A27 2.46726 -0.00024 -0.00001 0.00294 0.00288 2.47014 A28 2.07471 -0.00043 -0.00001 -0.01182 -0.01183 2.06288 A29 2.07448 0.00049 -0.00001 0.00060 0.00061 2.07509 A30 1.97916 -0.00041 0.00000 -0.00106 -0.00127 1.97789 D1 0.73364 0.00117 0.00005 0.00658 0.00658 0.74022 D2 -2.01439 0.00072 0.00000 0.01282 0.01280 -2.00159 D3 3.09113 0.00063 0.00004 0.00856 0.00853 3.09966 D4 0.34310 0.00019 0.00000 0.01480 0.01476 0.35786 D5 -0.65695 -0.00012 0.00002 -0.01343 -0.01337 -0.67032 D6 2.87821 -0.00057 -0.00003 -0.00719 -0.00715 2.87106 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05067 0.00103 0.00002 0.02036 0.02044 1.07111 D9 -1.43332 0.00029 0.00002 -0.00988 -0.00989 -1.44320 D10 1.43332 -0.00029 -0.00002 0.00988 0.00989 1.44320 D11 -0.65760 0.00074 0.00000 0.03024 0.03033 -0.62727 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05067 -0.00103 -0.00002 -0.02036 -0.02044 -1.07111 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65760 -0.00074 0.00000 -0.03024 -0.03033 0.62727 D16 -0.73364 -0.00117 -0.00005 -0.00658 -0.00658 -0.74022 D17 -3.09113 -0.00063 -0.00004 -0.00856 -0.00853 -3.09966 D18 0.65695 0.00012 -0.00002 0.01343 0.01337 0.67032 D19 2.01439 -0.00072 0.00000 -0.01282 -0.01280 2.00159 D20 -0.34310 -0.00019 0.00000 -0.01480 -0.01476 -0.35786 D21 -2.87821 0.00057 0.00003 0.00719 0.00715 -2.87106 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.05067 -0.00103 -0.00002 -0.02036 -0.02044 -1.07111 D24 1.43332 -0.00029 -0.00002 0.00988 0.00989 1.44320 D25 -1.43332 0.00029 0.00002 -0.00988 -0.00989 -1.44320 D26 0.65760 -0.00074 0.00000 -0.03024 -0.03033 0.62727 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05067 0.00103 0.00002 0.02036 0.02044 1.07111 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65760 0.00074 0.00000 0.03024 0.03033 -0.62727 D31 0.73364 0.00117 0.00005 0.00658 0.00658 0.74022 D32 -2.01439 0.00072 0.00000 0.01282 0.01280 -2.00159 D33 -0.65695 -0.00012 0.00002 -0.01343 -0.01337 -0.67032 D34 2.87821 -0.00057 -0.00003 -0.00719 -0.00715 2.87106 D35 3.09113 0.00063 0.00004 0.00856 0.00853 3.09966 D36 0.34310 0.00019 0.00000 0.01480 0.01476 0.35786 D37 -0.73364 -0.00117 -0.00005 -0.00658 -0.00658 -0.74022 D38 0.65695 0.00012 -0.00002 0.01343 0.01337 0.67032 D39 -3.09113 -0.00063 -0.00004 -0.00856 -0.00853 -3.09966 D40 2.01439 -0.00072 0.00000 -0.01282 -0.01280 2.00159 D41 -2.87821 0.00057 0.00003 0.00719 0.00715 -2.87106 D42 -0.34310 -0.00019 0.00000 -0.01480 -0.01476 -0.35786 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.059927 0.001800 NO RMS Displacement 0.018249 0.001200 NO Predicted change in Energy=-3.505278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000501 1.003903 1.218942 2 6 0 0.625994 1.310146 0.000000 3 6 0 -0.000501 1.003903 -1.218942 4 6 0 0.000501 -1.003903 1.218942 5 6 0 -0.625994 -1.310146 0.000000 6 6 0 0.000501 -1.003903 -1.218942 7 1 0 0.526135 1.216764 2.150442 8 1 0 1.713148 1.422664 0.000000 9 1 0 -1.713148 -1.422664 0.000000 10 1 0 1.078981 -1.140757 -1.292104 11 1 0 -0.526135 -1.216764 -2.150442 12 1 0 -1.078981 1.140757 1.292104 13 1 0 0.526135 1.216764 -2.150442 14 1 0 -1.078981 1.140757 -1.292104 15 1 0 1.078981 -1.140757 1.292104 16 1 0 -0.526135 -1.216764 2.150442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404315 0.000000 3 C 2.437884 1.404315 0.000000 4 C 2.007806 2.689216 3.158254 0.000000 5 C 2.689216 2.904031 2.689216 1.404315 0.000000 6 C 3.158254 2.689216 2.007806 2.437884 1.404315 7 H 1.091030 2.154784 3.416930 2.464821 3.512417 8 H 2.144242 1.092962 2.144242 3.210484 3.597197 9 H 3.210484 3.597197 3.210484 2.144242 1.092962 10 H 3.474219 2.807428 2.402124 2.736275 2.145964 11 H 4.069448 3.512417 2.464821 3.416930 2.154784 12 H 1.089588 2.145964 2.736275 2.402124 2.807428 13 H 3.416930 2.154784 1.091030 4.069448 3.512417 14 H 2.736275 2.145964 1.089588 3.474219 2.807428 15 H 2.402124 2.807428 3.474219 1.089588 2.145964 16 H 2.464821 3.512417 4.069448 1.091030 2.154784 6 7 8 9 10 6 C 0.000000 7 H 4.069448 0.000000 8 H 3.210484 2.464913 0.000000 9 H 2.144242 4.074968 4.453694 0.000000 10 H 1.089588 4.208880 2.939868 3.089497 0.000000 11 H 1.091030 5.052419 4.074968 2.464913 1.821790 12 H 3.474219 1.821790 3.089497 2.939868 4.066969 13 H 2.464821 4.300885 2.464913 4.074968 2.569103 14 H 2.402124 3.799118 3.089497 2.939868 3.140399 15 H 2.736275 2.569103 2.939868 3.089497 2.584208 16 H 3.416930 2.651288 4.074968 2.464913 3.799118 11 12 13 14 15 11 H 0.000000 12 H 4.208880 0.000000 13 H 2.651288 3.799118 0.000000 14 H 2.569103 2.584208 1.821790 0.000000 15 H 3.799118 3.140399 4.208880 4.066969 0.000000 16 H 4.300885 2.569103 5.052419 4.208880 1.821790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.003903 1.218942 2 6 0 0.626647 1.309833 0.000000 3 6 0 0.000000 1.003903 -1.218942 4 6 0 0.000000 -1.003903 1.218942 5 6 0 -0.626647 -1.309833 0.000000 6 6 0 0.000000 -1.003903 -1.218942 7 1 0 0.526742 1.216501 2.150442 8 1 0 1.713857 1.421809 0.000000 9 1 0 -1.713857 -1.421809 0.000000 10 1 0 1.078412 -1.141295 -1.292104 11 1 0 -0.526742 -1.216501 -2.150442 12 1 0 -1.078412 1.141295 1.292104 13 1 0 0.526742 1.216501 -2.150442 14 1 0 -1.078412 1.141295 -1.292104 15 1 0 1.078412 -1.141295 1.292104 16 1 0 -0.526742 -1.216501 2.150442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5000754 4.0111128 2.4405677 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9136986936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004545 Ang= 0.52 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556681347 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000815842 -0.001833843 0.000033635 2 6 0.001603567 0.003376514 0.000000000 3 6 0.000815842 -0.001833843 -0.000033635 4 6 -0.000815842 0.001833843 0.000033635 5 6 -0.001603567 -0.003376514 0.000000000 6 6 -0.000815842 0.001833843 -0.000033635 7 1 -0.000898771 0.000659546 -0.001184768 8 1 -0.001590330 -0.000598626 0.000000000 9 1 0.001590330 0.000598626 0.000000000 10 1 -0.001154075 0.000065516 -0.000478515 11 1 0.000898771 -0.000659546 0.001184768 12 1 0.001154075 -0.000065516 0.000478515 13 1 -0.000898771 0.000659546 0.001184768 14 1 0.001154075 -0.000065516 -0.000478515 15 1 -0.001154075 0.000065516 0.000478515 16 1 0.000898771 -0.000659546 -0.001184768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003376514 RMS 0.001178672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001643291 RMS 0.000685981 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.14D-04 DEPred=-3.51D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.5227D-01 3.7008D-01 Trust test= 8.95D-01 RLast= 1.23D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.00808 0.01255 0.01874 0.02080 Eigenvalues --- 0.02083 0.02290 0.02348 0.02475 0.02606 Eigenvalues --- 0.03221 0.03791 0.03845 0.06516 0.06623 Eigenvalues --- 0.08503 0.08537 0.09073 0.11061 0.11900 Eigenvalues --- 0.12515 0.12538 0.14800 0.14826 0.15161 Eigenvalues --- 0.15748 0.18226 0.27560 0.35559 0.36485 Eigenvalues --- 0.36485 0.36485 0.36501 0.36515 0.36689 Eigenvalues --- 0.36701 0.36701 0.36701 0.42404 0.45148 Eigenvalues --- 0.47434 0.47434 RFO step: Lambda=-2.66047809D-04 EMin= 5.55942363D-03 Quartic linear search produced a step of -0.09870. Iteration 1 RMS(Cart)= 0.00710143 RMS(Int)= 0.00009983 Iteration 2 RMS(Cart)= 0.00006061 RMS(Int)= 0.00003788 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003788 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65377 -0.00074 0.00013 0.00018 0.00029 2.65406 R2 5.96823 0.00051 0.00483 -0.03064 -0.02578 5.94245 R3 2.06175 -0.00132 0.00027 -0.00339 -0.00312 2.05863 R4 2.05902 -0.00112 0.00026 -0.00282 -0.00257 2.05645 R5 2.65377 -0.00074 0.00013 0.00018 0.00029 2.65406 R6 2.06540 -0.00164 0.00023 -0.00380 -0.00357 2.06183 R7 5.96823 0.00051 0.00483 -0.03064 -0.02578 5.94245 R8 2.06175 -0.00132 0.00027 -0.00339 -0.00312 2.05863 R9 2.05902 -0.00112 0.00026 -0.00282 -0.00257 2.05645 R10 2.65377 -0.00074 0.00013 0.00018 0.00029 2.65406 R11 2.05902 -0.00112 0.00026 -0.00282 -0.00257 2.05645 R12 2.06175 -0.00132 0.00027 -0.00339 -0.00312 2.05863 R13 2.65377 -0.00074 0.00013 0.00018 0.00029 2.65406 R14 2.06540 -0.00164 0.00023 -0.00380 -0.00357 2.06183 R15 2.05902 -0.00112 0.00026 -0.00282 -0.00257 2.05645 R16 2.06175 -0.00132 0.00027 -0.00339 -0.00312 2.05863 A1 1.01040 0.00097 0.00080 0.00259 0.00341 1.01381 A2 2.07509 -0.00067 -0.00006 -0.00632 -0.00638 2.06871 A3 2.06288 0.00038 0.00117 -0.00252 -0.00140 2.06148 A4 2.47014 0.00068 -0.00028 0.00997 0.00969 2.47983 A5 1.70318 -0.00040 -0.00122 0.00425 0.00300 1.70617 A6 1.97789 -0.00026 0.00013 -0.00434 -0.00433 1.97356 A7 2.10231 0.00014 0.00092 -0.00170 -0.00090 2.10141 A8 2.05579 -0.00019 -0.00033 -0.00318 -0.00357 2.05222 A9 2.05579 -0.00019 -0.00033 -0.00318 -0.00357 2.05222 A10 1.01040 0.00097 0.00080 0.00259 0.00341 1.01381 A11 2.07509 -0.00067 -0.00006 -0.00632 -0.00638 2.06871 A12 2.06288 0.00038 0.00117 -0.00252 -0.00140 2.06148 A13 2.47014 0.00068 -0.00028 0.00997 0.00969 2.47983 A14 1.70318 -0.00040 -0.00122 0.00425 0.00300 1.70617 A15 1.97789 -0.00026 0.00013 -0.00434 -0.00433 1.97356 A16 1.01040 0.00097 0.00080 0.00259 0.00341 1.01381 A17 1.70318 -0.00040 -0.00122 0.00425 0.00300 1.70617 A18 2.47014 0.00068 -0.00028 0.00997 0.00969 2.47983 A19 2.06288 0.00038 0.00117 -0.00252 -0.00140 2.06148 A20 2.07509 -0.00067 -0.00006 -0.00632 -0.00638 2.06871 A21 1.97789 -0.00026 0.00013 -0.00434 -0.00433 1.97356 A22 2.10231 0.00014 0.00092 -0.00170 -0.00090 2.10141 A23 2.05579 -0.00019 -0.00033 -0.00318 -0.00357 2.05222 A24 2.05579 -0.00019 -0.00033 -0.00318 -0.00357 2.05222 A25 1.01040 0.00097 0.00080 0.00259 0.00341 1.01381 A26 1.70318 -0.00040 -0.00122 0.00425 0.00300 1.70617 A27 2.47014 0.00068 -0.00028 0.00997 0.00969 2.47983 A28 2.06288 0.00038 0.00117 -0.00252 -0.00140 2.06148 A29 2.07509 -0.00067 -0.00006 -0.00632 -0.00638 2.06871 A30 1.97789 -0.00026 0.00013 -0.00434 -0.00433 1.97356 D1 0.74022 -0.00103 -0.00065 -0.01693 -0.01758 0.72264 D2 -2.00159 -0.00033 -0.00126 0.00600 0.00474 -1.99685 D3 3.09966 0.00014 -0.00084 -0.00256 -0.00344 3.09622 D4 0.35786 0.00085 -0.00146 0.02037 0.01887 0.37673 D5 -0.67032 -0.00085 0.00132 -0.02613 -0.02478 -0.69510 D6 2.87106 -0.00014 0.00071 -0.00320 -0.00247 2.86860 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.07111 -0.00053 -0.00202 0.00623 0.00422 1.07533 D9 -1.44320 -0.00028 0.00098 -0.01220 -0.01125 -1.45445 D10 1.44320 0.00028 -0.00098 0.01220 0.01125 1.45445 D11 -0.62727 -0.00025 -0.00299 0.01843 0.01546 -0.61181 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.07111 0.00053 0.00202 -0.00623 -0.00422 -1.07533 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62727 0.00025 0.00299 -0.01843 -0.01546 0.61181 D16 -0.74022 0.00103 0.00065 0.01693 0.01758 -0.72264 D17 -3.09966 -0.00014 0.00084 0.00256 0.00344 -3.09622 D18 0.67032 0.00085 -0.00132 0.02613 0.02478 0.69510 D19 2.00159 0.00033 0.00126 -0.00600 -0.00474 1.99685 D20 -0.35786 -0.00085 0.00146 -0.02037 -0.01887 -0.37673 D21 -2.87106 0.00014 -0.00071 0.00320 0.00247 -2.86860 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.07111 0.00053 0.00202 -0.00623 -0.00422 -1.07533 D24 1.44320 0.00028 -0.00098 0.01220 0.01125 1.45445 D25 -1.44320 -0.00028 0.00098 -0.01220 -0.01125 -1.45445 D26 0.62727 0.00025 0.00299 -0.01843 -0.01546 0.61181 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.07111 -0.00053 -0.00202 0.00623 0.00422 1.07533 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62727 -0.00025 -0.00299 0.01843 0.01546 -0.61181 D31 0.74022 -0.00103 -0.00065 -0.01693 -0.01758 0.72264 D32 -2.00159 -0.00033 -0.00126 0.00600 0.00474 -1.99685 D33 -0.67032 -0.00085 0.00132 -0.02613 -0.02478 -0.69510 D34 2.87106 -0.00014 0.00071 -0.00320 -0.00247 2.86860 D35 3.09966 0.00014 -0.00084 -0.00256 -0.00344 3.09622 D36 0.35786 0.00085 -0.00146 0.02037 0.01887 0.37673 D37 -0.74022 0.00103 0.00065 0.01693 0.01758 -0.72264 D38 0.67032 0.00085 -0.00132 0.02613 0.02478 0.69510 D39 -3.09966 -0.00014 0.00084 0.00256 0.00344 -3.09622 D40 2.00159 0.00033 0.00126 -0.00600 -0.00474 1.99685 D41 -2.87106 0.00014 -0.00071 0.00320 0.00247 -2.86860 D42 -0.35786 -0.00085 0.00146 -0.02037 -0.01887 -0.37673 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.019930 0.001800 NO RMS Displacement 0.007099 0.001200 NO Predicted change in Energy=-1.354233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002577 0.993356 1.218762 2 6 0 0.623610 1.311898 0.000000 3 6 0 0.002577 0.993356 -1.218762 4 6 0 -0.002577 -0.993356 1.218762 5 6 0 -0.623610 -1.311898 0.000000 6 6 0 -0.002577 -0.993356 -1.218762 7 1 0 0.530580 1.215390 2.145401 8 1 0 1.708977 1.423343 0.000000 9 1 0 -1.708977 -1.423343 0.000000 10 1 0 1.073901 -1.132090 -1.297439 11 1 0 -0.530580 -1.215390 -2.145401 12 1 0 -1.073901 1.132090 1.297439 13 1 0 0.530580 1.215390 -2.145401 14 1 0 -1.073901 1.132090 -1.297439 15 1 0 1.073901 -1.132090 1.297439 16 1 0 -0.530580 -1.215390 2.145401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404468 0.000000 3 C 2.437523 1.404468 0.000000 4 C 1.986719 2.681732 3.144610 0.000000 5 C 2.681732 2.905144 2.681732 1.404468 0.000000 6 C 3.144610 2.681732 1.986719 2.437523 1.404468 7 H 1.089379 2.149584 3.412576 2.453870 3.510282 8 H 2.140577 1.091074 2.140577 3.202379 3.594788 9 H 3.202379 3.594788 3.202379 2.140577 1.091074 10 H 3.463599 2.803424 2.381480 2.740313 2.144113 11 H 4.059607 3.510282 2.453870 3.412576 2.149584 12 H 1.088229 2.144113 2.740313 2.381480 2.803424 13 H 3.412576 2.149584 1.089379 4.059607 3.510282 14 H 2.740313 2.144113 1.088229 3.463599 2.803424 15 H 2.381480 2.803424 3.463599 1.088229 2.144113 16 H 2.453870 3.510282 4.059607 1.089379 2.149584 6 7 8 9 10 6 C 0.000000 7 H 4.059607 0.000000 8 H 3.202379 2.456544 0.000000 9 H 2.140577 4.072011 4.448149 0.000000 10 H 1.088229 4.202262 2.935457 3.084248 0.000000 11 H 1.089379 5.044376 4.072011 2.456544 1.816683 12 H 3.463599 1.816683 3.084248 2.935457 4.058689 13 H 2.453870 4.290802 2.456544 4.072011 2.554388 14 H 2.381480 3.799269 3.084248 2.935457 3.120827 15 H 2.740313 2.554388 2.935457 3.084248 2.594878 16 H 3.412576 2.652310 4.072011 2.456544 3.799269 11 12 13 14 15 11 H 0.000000 12 H 4.202262 0.000000 13 H 2.652310 3.799269 0.000000 14 H 2.554388 2.594878 1.816683 0.000000 15 H 3.799269 3.120827 4.202262 4.058689 0.000000 16 H 4.290802 2.554388 5.044376 4.202262 1.816683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.993359 1.218762 2 6 0 0.620204 1.313511 0.000000 3 6 0 0.000000 0.993359 -1.218762 4 6 0 0.000000 -0.993359 1.218762 5 6 0 -0.620204 -1.313511 0.000000 6 6 0 0.000000 -0.993359 -1.218762 7 1 0 0.527425 1.216762 2.145401 8 1 0 1.705278 1.427772 0.000000 9 1 0 -1.705278 -1.427772 0.000000 10 1 0 1.076834 -1.129300 -1.297439 11 1 0 -0.527425 -1.216762 -2.145401 12 1 0 -1.076834 1.129300 1.297439 13 1 0 0.527425 1.216762 -2.145401 14 1 0 -1.076834 1.129300 -1.297439 15 1 0 1.076834 -1.129300 1.297439 16 1 0 -0.527425 -1.216762 2.145401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5124660 4.0469241 2.4513646 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4337412945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.05D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001418 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556852134 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000423310 -0.001312805 0.000025511 2 6 0.001859896 0.001859023 0.000000000 3 6 -0.000423310 -0.001312805 -0.000025511 4 6 0.000423310 0.001312805 0.000025511 5 6 -0.001859896 -0.001859023 0.000000000 6 6 0.000423310 0.001312805 -0.000025511 7 1 -0.000328247 0.000476868 0.000084418 8 1 -0.000265016 -0.000030604 0.000000000 9 1 0.000265016 0.000030604 0.000000000 10 1 -0.000099607 -0.000446111 -0.000460504 11 1 0.000328247 -0.000476868 -0.000084418 12 1 0.000099607 0.000446111 0.000460504 13 1 -0.000328247 0.000476868 -0.000084418 14 1 0.000099607 0.000446111 -0.000460504 15 1 -0.000099607 -0.000446111 0.000460504 16 1 0.000328247 -0.000476868 0.000084418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859896 RMS 0.000716458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941437 RMS 0.000336078 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.71D-04 DEPred=-1.35D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 4.2426D-01 2.8444D-01 Trust test= 1.26D+00 RLast= 9.48D-02 DXMaxT set to 2.84D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00557 0.00791 0.00795 0.01844 0.02034 Eigenvalues --- 0.02038 0.02296 0.02362 0.02473 0.02551 Eigenvalues --- 0.03238 0.03795 0.03860 0.06541 0.06568 Eigenvalues --- 0.08499 0.08625 0.09115 0.11018 0.11511 Eigenvalues --- 0.11865 0.12515 0.14685 0.14719 0.15488 Eigenvalues --- 0.15939 0.18284 0.28494 0.35565 0.36485 Eigenvalues --- 0.36485 0.36485 0.36501 0.36608 0.36701 Eigenvalues --- 0.36701 0.36701 0.36906 0.45023 0.45155 Eigenvalues --- 0.47434 0.47434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.65883245D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33366 -0.33366 Iteration 1 RMS(Cart)= 0.00383174 RMS(Int)= 0.00009992 Iteration 2 RMS(Cart)= 0.00006098 RMS(Int)= 0.00006482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006482 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65406 0.00067 0.00010 0.00445 0.00453 2.65859 R2 5.94245 0.00067 -0.00860 -0.01217 -0.02076 5.92169 R3 2.05863 0.00001 -0.00104 0.00101 -0.00003 2.05860 R4 2.05645 -0.00001 -0.00086 0.00106 0.00020 2.05666 R5 2.65406 0.00067 0.00010 0.00445 0.00453 2.65859 R6 2.06183 -0.00027 -0.00119 0.00028 -0.00091 2.06092 R7 5.94245 0.00067 -0.00860 -0.01217 -0.02076 5.92169 R8 2.05863 0.00001 -0.00104 0.00101 -0.00003 2.05860 R9 2.05645 -0.00001 -0.00086 0.00106 0.00020 2.05666 R10 2.65406 0.00067 0.00010 0.00445 0.00453 2.65859 R11 2.05645 -0.00001 -0.00086 0.00106 0.00020 2.05666 R12 2.05863 0.00001 -0.00104 0.00101 -0.00003 2.05860 R13 2.65406 0.00067 0.00010 0.00445 0.00453 2.65859 R14 2.06183 -0.00027 -0.00119 0.00028 -0.00091 2.06092 R15 2.05645 -0.00001 -0.00086 0.00106 0.00020 2.05666 R16 2.05863 0.00001 -0.00104 0.00101 -0.00003 2.05860 A1 1.01381 0.00048 0.00114 0.00178 0.00297 1.01678 A2 2.06871 -0.00026 -0.00213 -0.00272 -0.00489 2.06383 A3 2.06148 0.00017 -0.00047 -0.00254 -0.00310 2.05838 A4 2.47983 0.00021 0.00323 0.00687 0.01008 2.48991 A5 1.70617 0.00014 0.00100 0.00610 0.00705 1.71322 A6 1.97356 -0.00033 -0.00144 -0.00612 -0.00778 1.96579 A7 2.10141 -0.00094 -0.00030 -0.00583 -0.00624 2.09517 A8 2.05222 0.00043 -0.00119 0.00078 -0.00048 2.05173 A9 2.05222 0.00043 -0.00119 0.00078 -0.00048 2.05173 A10 1.01381 0.00048 0.00114 0.00178 0.00297 1.01678 A11 2.06871 -0.00026 -0.00213 -0.00272 -0.00489 2.06383 A12 2.06148 0.00017 -0.00047 -0.00254 -0.00310 2.05838 A13 2.47983 0.00021 0.00323 0.00687 0.01008 2.48991 A14 1.70617 0.00014 0.00100 0.00610 0.00705 1.71322 A15 1.97356 -0.00033 -0.00144 -0.00612 -0.00778 1.96579 A16 1.01381 0.00048 0.00114 0.00178 0.00297 1.01678 A17 1.70617 0.00014 0.00100 0.00610 0.00705 1.71322 A18 2.47983 0.00021 0.00323 0.00687 0.01008 2.48991 A19 2.06148 0.00017 -0.00047 -0.00254 -0.00310 2.05838 A20 2.06871 -0.00026 -0.00213 -0.00272 -0.00489 2.06383 A21 1.97356 -0.00033 -0.00144 -0.00612 -0.00778 1.96579 A22 2.10141 -0.00094 -0.00030 -0.00583 -0.00624 2.09517 A23 2.05222 0.00043 -0.00119 0.00078 -0.00048 2.05173 A24 2.05222 0.00043 -0.00119 0.00078 -0.00048 2.05173 A25 1.01381 0.00048 0.00114 0.00178 0.00297 1.01678 A26 1.70617 0.00014 0.00100 0.00610 0.00705 1.71322 A27 2.47983 0.00021 0.00323 0.00687 0.01008 2.48991 A28 2.06148 0.00017 -0.00047 -0.00254 -0.00310 2.05838 A29 2.06871 -0.00026 -0.00213 -0.00272 -0.00489 2.06383 A30 1.97356 -0.00033 -0.00144 -0.00612 -0.00778 1.96579 D1 0.72264 -0.00009 -0.00587 -0.00614 -0.01200 0.71064 D2 -1.99685 0.00002 0.00158 0.00468 0.00626 -1.99059 D3 3.09622 0.00032 -0.00115 0.00316 0.00195 3.09817 D4 0.37673 0.00042 0.00630 0.01398 0.02021 0.39694 D5 -0.69510 -0.00046 -0.00827 -0.01726 -0.02547 -0.72058 D6 2.86860 -0.00036 -0.00082 -0.00644 -0.00721 2.86138 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.07533 -0.00003 0.00141 0.00722 0.00864 1.08397 D9 -1.45445 0.00004 -0.00375 -0.00571 -0.00949 -1.46395 D10 1.45445 -0.00004 0.00375 0.00571 0.00949 1.46395 D11 -0.61181 -0.00007 0.00516 0.01293 0.01814 -0.59367 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.07533 0.00003 -0.00141 -0.00722 -0.00864 -1.08397 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.61181 0.00007 -0.00516 -0.01293 -0.01814 0.59367 D16 -0.72264 0.00009 0.00587 0.00614 0.01200 -0.71064 D17 -3.09622 -0.00032 0.00115 -0.00316 -0.00195 -3.09817 D18 0.69510 0.00046 0.00827 0.01726 0.02547 0.72058 D19 1.99685 -0.00002 -0.00158 -0.00468 -0.00626 1.99059 D20 -0.37673 -0.00042 -0.00630 -0.01398 -0.02021 -0.39694 D21 -2.86860 0.00036 0.00082 0.00644 0.00721 -2.86138 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.07533 0.00003 -0.00141 -0.00722 -0.00864 -1.08397 D24 1.45445 -0.00004 0.00375 0.00571 0.00949 1.46395 D25 -1.45445 0.00004 -0.00375 -0.00571 -0.00949 -1.46395 D26 0.61181 0.00007 -0.00516 -0.01293 -0.01814 0.59367 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.07533 -0.00003 0.00141 0.00722 0.00864 1.08397 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.61181 -0.00007 0.00516 0.01293 0.01814 -0.59367 D31 0.72264 -0.00009 -0.00587 -0.00614 -0.01200 0.71064 D32 -1.99685 0.00002 0.00158 0.00468 0.00626 -1.99059 D33 -0.69510 -0.00046 -0.00827 -0.01726 -0.02547 -0.72058 D34 2.86860 -0.00036 -0.00082 -0.00644 -0.00721 2.86138 D35 3.09622 0.00032 -0.00115 0.00316 0.00195 3.09817 D36 0.37673 0.00042 0.00630 0.01398 0.02021 0.39694 D37 -0.72264 0.00009 0.00587 0.00614 0.01200 -0.71064 D38 0.69510 0.00046 0.00827 0.01726 0.02547 0.72058 D39 -3.09622 -0.00032 0.00115 -0.00316 -0.00195 -3.09817 D40 1.99685 -0.00002 -0.00158 -0.00468 -0.00626 1.99059 D41 -2.86860 0.00036 0.00082 0.00644 0.00721 -2.86138 D42 -0.37673 -0.00042 -0.00630 -0.01398 -0.02021 -0.39694 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.016225 0.001800 NO RMS Displacement 0.003831 0.001200 NO Predicted change in Energy=-5.879183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002421 0.984770 1.218656 2 6 0 0.623676 1.313701 0.000000 3 6 0 0.002421 0.984770 -1.218656 4 6 0 -0.002421 -0.984770 1.218656 5 6 0 -0.623676 -1.313701 0.000000 6 6 0 -0.002421 -0.984770 -1.218656 7 1 0 0.528168 1.216001 2.144308 8 1 0 1.708884 1.421923 0.000000 9 1 0 -1.708884 -1.421923 0.000000 10 1 0 1.072698 -1.133393 -1.299313 11 1 0 -0.528168 -1.216001 -2.144308 12 1 0 -1.072698 1.133393 1.299313 13 1 0 0.528168 1.216001 -2.144308 14 1 0 -1.072698 1.133393 -1.299313 15 1 0 1.072698 -1.133393 1.299313 16 1 0 -0.528168 -1.216001 2.144308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406867 0.000000 3 C 2.437311 1.406867 0.000000 4 C 1.969546 2.675834 3.133624 0.000000 5 C 2.675834 2.908458 2.675834 1.406867 0.000000 6 C 3.133624 2.675834 1.969546 2.437311 1.406867 7 H 1.089362 2.148656 3.411657 2.445761 3.510583 8 H 2.142018 1.090591 2.142018 3.194661 3.595062 9 H 3.194661 3.595062 3.194661 2.142018 1.090591 10 H 3.460098 2.806796 2.374576 2.741922 2.144391 11 H 4.053941 3.510583 2.445761 3.411657 2.148656 12 H 1.088336 2.144391 2.741922 2.374576 2.806796 13 H 3.411657 2.148656 1.089362 4.053941 3.510583 14 H 2.741922 2.144391 1.088336 3.460098 2.806796 15 H 2.374576 2.806796 3.460098 1.088336 2.144391 16 H 2.445761 3.510583 4.053941 1.089362 2.148656 6 7 8 9 10 6 C 0.000000 7 H 4.053941 0.000000 8 H 3.194661 2.456532 0.000000 9 H 2.142018 4.069533 4.446190 0.000000 10 H 1.088336 4.204128 2.936424 3.083613 0.000000 11 H 1.089362 5.042093 4.069533 2.456532 1.812074 12 H 3.460098 1.812074 3.083613 2.936424 4.061269 13 H 2.445761 4.288616 2.456532 4.069533 2.555421 14 H 2.374576 3.798437 3.083613 2.936424 3.121065 15 H 2.741922 2.555421 2.936424 3.083613 2.598627 16 H 3.411657 2.651505 4.069533 2.456532 3.798437 11 12 13 14 15 11 H 0.000000 12 H 4.204128 0.000000 13 H 2.651505 3.798437 0.000000 14 H 2.555421 2.598627 1.812074 0.000000 15 H 3.798437 3.121065 4.204128 4.061269 0.000000 16 H 4.288616 2.555421 5.042093 4.204128 1.812074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.984773 1.218656 2 6 0 0.620445 1.315230 0.000000 3 6 0 0.000000 0.984773 -1.218656 4 6 0 0.000000 -0.984773 1.218656 5 6 0 -0.620445 -1.315230 0.000000 6 6 0 0.000000 -0.984773 -1.218656 7 1 0 0.525177 1.217295 2.144308 8 1 0 1.705384 1.426119 0.000000 9 1 0 -1.705384 -1.426119 0.000000 10 1 0 1.075481 -1.130752 -1.299313 11 1 0 -0.525177 -1.217295 -2.144308 12 1 0 -1.075481 1.130752 1.299313 13 1 0 0.525177 1.217295 -2.144308 14 1 0 -1.075481 1.130752 -1.299313 15 1 0 1.075481 -1.130752 1.299313 16 1 0 -0.525177 -1.217295 2.144308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154481 4.0701065 2.4592454 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6519088807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.05D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556919681 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000190047 -0.000252750 -0.000213891 2 6 0.000761385 0.000115524 0.000000000 3 6 -0.000190047 -0.000252750 0.000213891 4 6 0.000190047 0.000252750 -0.000213891 5 6 -0.000761385 -0.000115524 0.000000000 6 6 0.000190047 0.000252750 0.000213891 7 1 0.000010283 0.000088905 0.000319925 8 1 0.000010560 0.000215406 0.000000000 9 1 -0.000010560 -0.000215406 0.000000000 10 1 0.000133141 -0.000080272 -0.000192930 11 1 -0.000010283 -0.000088905 -0.000319925 12 1 -0.000133141 0.000080272 0.000192930 13 1 0.000010283 0.000088905 -0.000319925 14 1 -0.000133141 0.000080272 -0.000192930 15 1 0.000133141 -0.000080272 0.000192930 16 1 -0.000010283 -0.000088905 0.000319925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761385 RMS 0.000230450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404761 RMS 0.000139322 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -6.75D-05 DEPred=-5.88D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 4.7838D-01 2.8779D-01 Trust test= 1.15D+00 RLast= 9.59D-02 DXMaxT set to 2.88D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00558 0.00772 0.00786 0.01810 0.01985 Eigenvalues --- 0.01991 0.02349 0.02374 0.02472 0.02491 Eigenvalues --- 0.03272 0.03806 0.03888 0.06610 0.06755 Eigenvalues --- 0.08364 0.08490 0.09148 0.10849 0.10968 Eigenvalues --- 0.11820 0.12472 0.14574 0.14614 0.15565 Eigenvalues --- 0.16097 0.18312 0.27002 0.35982 0.36485 Eigenvalues --- 0.36485 0.36485 0.36501 0.36636 0.36701 Eigenvalues --- 0.36701 0.36701 0.37057 0.44490 0.45140 Eigenvalues --- 0.47434 0.47434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.51812247D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22109 -0.31272 0.09163 Iteration 1 RMS(Cart)= 0.00112917 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65859 0.00040 0.00098 0.00046 0.00144 2.66003 R2 5.92169 0.00011 -0.00223 -0.00103 -0.00326 5.91843 R3 2.05860 0.00030 0.00028 0.00057 0.00085 2.05945 R4 2.05666 0.00016 0.00028 0.00019 0.00047 2.05713 R5 2.65859 0.00040 0.00098 0.00046 0.00144 2.66003 R6 2.06092 0.00003 0.00013 -0.00012 0.00001 2.06093 R7 5.92169 0.00011 -0.00223 -0.00103 -0.00326 5.91843 R8 2.05860 0.00030 0.00028 0.00057 0.00085 2.05945 R9 2.05666 0.00016 0.00028 0.00019 0.00047 2.05713 R10 2.65859 0.00040 0.00098 0.00046 0.00144 2.66003 R11 2.05666 0.00016 0.00028 0.00019 0.00047 2.05713 R12 2.05860 0.00030 0.00028 0.00057 0.00085 2.05945 R13 2.65859 0.00040 0.00098 0.00046 0.00144 2.66003 R14 2.06092 0.00003 0.00013 -0.00012 0.00001 2.06093 R15 2.05666 0.00016 0.00028 0.00019 0.00047 2.05713 R16 2.05860 0.00030 0.00028 0.00057 0.00085 2.05945 A1 1.01678 0.00005 0.00035 0.00045 0.00079 1.01757 A2 2.06383 0.00000 -0.00050 0.00029 -0.00021 2.06362 A3 2.05838 0.00008 -0.00056 0.00076 0.00019 2.05858 A4 2.48991 0.00006 0.00134 0.00059 0.00193 2.49183 A5 1.71322 0.00005 0.00128 -0.00021 0.00108 1.71430 A6 1.96579 -0.00012 -0.00132 -0.00091 -0.00223 1.96355 A7 2.09517 -0.00033 -0.00130 -0.00050 -0.00178 2.09339 A8 2.05173 0.00017 0.00022 0.00058 0.00080 2.05253 A9 2.05173 0.00017 0.00022 0.00058 0.00080 2.05253 A10 1.01678 0.00005 0.00035 0.00045 0.00079 1.01757 A11 2.06383 0.00000 -0.00050 0.00029 -0.00021 2.06362 A12 2.05838 0.00008 -0.00056 0.00076 0.00019 2.05858 A13 2.48991 0.00006 0.00134 0.00059 0.00193 2.49183 A14 1.71322 0.00005 0.00128 -0.00021 0.00108 1.71430 A15 1.96579 -0.00012 -0.00132 -0.00091 -0.00223 1.96355 A16 1.01678 0.00005 0.00035 0.00045 0.00079 1.01757 A17 1.71322 0.00005 0.00128 -0.00021 0.00108 1.71430 A18 2.48991 0.00006 0.00134 0.00059 0.00193 2.49183 A19 2.05838 0.00008 -0.00056 0.00076 0.00019 2.05858 A20 2.06383 0.00000 -0.00050 0.00029 -0.00021 2.06362 A21 1.96579 -0.00012 -0.00132 -0.00091 -0.00223 1.96355 A22 2.09517 -0.00033 -0.00130 -0.00050 -0.00178 2.09339 A23 2.05173 0.00017 0.00022 0.00058 0.00080 2.05253 A24 2.05173 0.00017 0.00022 0.00058 0.00080 2.05253 A25 1.01678 0.00005 0.00035 0.00045 0.00079 1.01757 A26 1.71322 0.00005 0.00128 -0.00021 0.00108 1.71430 A27 2.48991 0.00006 0.00134 0.00059 0.00193 2.49183 A28 2.05838 0.00008 -0.00056 0.00076 0.00019 2.05858 A29 2.06383 0.00000 -0.00050 0.00029 -0.00021 2.06362 A30 1.96579 -0.00012 -0.00132 -0.00091 -0.00223 1.96355 D1 0.71064 -0.00002 -0.00104 -0.00117 -0.00221 0.70843 D2 -1.99059 -0.00007 0.00095 -0.00293 -0.00198 -1.99257 D3 3.09817 0.00006 0.00075 -0.00051 0.00024 3.09841 D4 0.39694 0.00001 0.00274 -0.00228 0.00046 0.39741 D5 -0.72058 -0.00006 -0.00336 -0.00064 -0.00400 -0.72457 D6 2.86138 -0.00011 -0.00137 -0.00240 -0.00377 2.85761 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.08397 -0.00005 0.00152 -0.00095 0.00057 1.08454 D9 -1.46395 0.00002 -0.00107 0.00078 -0.00029 -1.46423 D10 1.46395 -0.00002 0.00107 -0.00078 0.00029 1.46423 D11 -0.59367 -0.00007 0.00259 -0.00173 0.00086 -0.59281 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.08397 0.00005 -0.00152 0.00095 -0.00057 -1.08454 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.59367 0.00007 -0.00259 0.00173 -0.00086 0.59281 D16 -0.71064 0.00002 0.00104 0.00117 0.00221 -0.70843 D17 -3.09817 -0.00006 -0.00075 0.00051 -0.00024 -3.09841 D18 0.72058 0.00006 0.00336 0.00064 0.00400 0.72457 D19 1.99059 0.00007 -0.00095 0.00293 0.00198 1.99257 D20 -0.39694 -0.00001 -0.00274 0.00228 -0.00046 -0.39741 D21 -2.86138 0.00011 0.00137 0.00240 0.00377 -2.85761 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.08397 0.00005 -0.00152 0.00095 -0.00057 -1.08454 D24 1.46395 -0.00002 0.00107 -0.00078 0.00029 1.46423 D25 -1.46395 0.00002 -0.00107 0.00078 -0.00029 -1.46423 D26 0.59367 0.00007 -0.00259 0.00173 -0.00086 0.59281 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.08397 -0.00005 0.00152 -0.00095 0.00057 1.08454 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.59367 -0.00007 0.00259 -0.00173 0.00086 -0.59281 D31 0.71064 -0.00002 -0.00104 -0.00117 -0.00221 0.70843 D32 -1.99059 -0.00007 0.00095 -0.00293 -0.00198 -1.99257 D33 -0.72058 -0.00006 -0.00336 -0.00064 -0.00400 -0.72457 D34 2.86138 -0.00011 -0.00137 -0.00240 -0.00377 2.85761 D35 3.09817 0.00006 0.00075 -0.00051 0.00024 3.09841 D36 0.39694 0.00001 0.00274 -0.00228 0.00046 0.39741 D37 -0.71064 0.00002 0.00104 0.00117 0.00221 -0.70843 D38 0.72058 0.00006 0.00336 0.00064 0.00400 0.72457 D39 -3.09817 -0.00006 -0.00075 0.00051 -0.00024 -3.09841 D40 1.99059 0.00007 -0.00095 0.00293 0.00198 1.99257 D41 -2.86138 0.00011 0.00137 0.00240 0.00377 -2.85761 D42 -0.39694 -0.00001 -0.00274 0.00228 -0.00046 -0.39741 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.004428 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-4.709965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002832 0.983354 1.218688 2 6 0 0.624785 1.314102 0.000000 3 6 0 0.002832 0.983354 -1.218688 4 6 0 -0.002832 -0.983354 1.218688 5 6 0 -0.624785 -1.314102 0.000000 6 6 0 -0.002832 -0.983354 -1.218688 7 1 0 0.527720 1.215538 2.145121 8 1 0 1.709802 1.424266 0.000000 9 1 0 -1.709802 -1.424266 0.000000 10 1 0 1.072269 -1.133534 -1.300051 11 1 0 -0.527720 -1.215538 -2.145121 12 1 0 -1.072269 1.133534 1.300051 13 1 0 0.527720 1.215538 -2.145121 14 1 0 -1.072269 1.133534 -1.300051 15 1 0 1.072269 -1.133534 1.300051 16 1 0 -0.527720 -1.215538 2.145121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407629 0.000000 3 C 2.437377 1.407629 0.000000 4 C 1.966717 2.675333 3.131897 0.000000 5 C 2.675333 2.910133 2.675333 1.407629 0.000000 6 C 3.131897 2.675333 1.966717 2.437377 1.407629 7 H 1.089814 2.149576 3.412422 2.444358 3.511251 8 H 2.143211 1.090595 2.143211 3.196084 3.598465 9 H 3.196084 3.598465 3.196084 2.143211 1.090595 10 H 3.459618 2.807364 2.373084 2.742707 2.145397 11 H 4.053618 3.511251 2.444358 3.412422 2.149576 12 H 1.088584 2.145397 2.742707 2.373084 2.807364 13 H 3.412422 2.149576 1.089814 4.053618 3.511251 14 H 2.742707 2.145397 1.088584 3.459618 2.807364 15 H 2.373084 2.807364 3.459618 1.088584 2.145397 16 H 2.444358 3.511251 4.053618 1.089814 2.149576 6 7 8 9 10 6 C 0.000000 7 H 4.053618 0.000000 8 H 3.196084 2.458135 0.000000 9 H 2.143211 4.071438 4.450599 0.000000 10 H 1.088584 4.205220 2.939204 3.084571 0.000000 11 H 1.089814 5.042842 4.071438 2.458135 1.811307 12 H 3.459618 1.811307 3.084571 2.939204 4.061917 13 H 2.444358 4.290241 2.458135 4.071438 2.555154 14 H 2.373084 3.799460 3.084571 2.939204 3.120679 15 H 2.742707 2.555154 2.939204 3.084571 2.600102 16 H 3.412422 2.650298 4.071438 2.458135 3.799460 11 12 13 14 15 11 H 0.000000 12 H 4.205220 0.000000 13 H 2.650298 3.799460 0.000000 14 H 2.555154 2.600102 1.811307 0.000000 15 H 3.799460 3.120679 4.205220 4.061917 0.000000 16 H 4.290241 2.555154 5.042842 4.205220 1.811307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983358 1.218688 2 6 0 0.620998 1.315895 0.000000 3 6 0 0.000000 0.983358 -1.218688 4 6 0 0.000000 -0.983358 1.218688 5 6 0 -0.620998 -1.315895 0.000000 6 6 0 0.000000 -0.983358 -1.218688 7 1 0 0.524217 1.217052 2.145121 8 1 0 1.705693 1.429184 0.000000 9 1 0 -1.705693 -1.429184 0.000000 10 1 0 1.075529 -1.130441 -1.300051 11 1 0 -0.524217 -1.217052 -2.145121 12 1 0 -1.075529 1.130441 1.300051 13 1 0 0.524217 1.217052 -2.145121 14 1 0 -1.075529 1.130441 -1.300051 15 1 0 1.075529 -1.130441 1.300051 16 1 0 -0.524217 -1.217052 2.145121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147031 4.0722137 2.4596228 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6403428199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556925580 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000038708 -0.000023748 -0.000108450 2 6 0.000172733 -0.000142238 0.000000000 3 6 -0.000038708 -0.000023748 0.000108450 4 6 0.000038708 0.000023748 -0.000108450 5 6 -0.000172733 0.000142238 0.000000000 6 6 0.000038708 0.000023748 0.000108450 7 1 -0.000005602 0.000009845 0.000058716 8 1 -0.000031753 0.000115302 0.000000000 9 1 0.000031753 -0.000115302 0.000000000 10 1 0.000008857 -0.000023577 -0.000039400 11 1 0.000005602 -0.000009845 -0.000058716 12 1 -0.000008857 0.000023577 0.000039400 13 1 -0.000005602 0.000009845 -0.000058716 14 1 -0.000008857 0.000023577 -0.000039400 15 1 0.000008857 -0.000023577 0.000039400 16 1 0.000005602 -0.000009845 0.000058716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172733 RMS 0.000065683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061646 RMS 0.000025441 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -5.90D-06 DEPred=-4.71D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 4.8401D-01 4.7083D-02 Trust test= 1.25D+00 RLast= 1.57D-02 DXMaxT set to 2.88D-01 ITU= 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00558 0.00784 0.00804 0.01806 0.01978 Eigenvalues --- 0.01979 0.01985 0.02375 0.02473 0.02513 Eigenvalues --- 0.03277 0.03809 0.03892 0.06132 0.06614 Eigenvalues --- 0.08330 0.08478 0.09142 0.10957 0.11087 Eigenvalues --- 0.11810 0.12464 0.14568 0.14608 0.15774 Eigenvalues --- 0.16130 0.18314 0.26792 0.36054 0.36301 Eigenvalues --- 0.36485 0.36485 0.36485 0.36501 0.36657 Eigenvalues --- 0.36701 0.36701 0.36701 0.44098 0.45135 Eigenvalues --- 0.47434 0.47434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.25280677D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36903 -0.41417 0.05093 -0.00579 Iteration 1 RMS(Cart)= 0.00054524 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000179 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66003 0.00003 0.00033 -0.00018 0.00015 2.66018 R2 5.91843 -0.00002 -0.00042 -0.00040 -0.00082 5.91761 R3 2.05945 0.00005 0.00030 -0.00010 0.00020 2.05965 R4 2.05713 0.00002 0.00015 -0.00009 0.00006 2.05719 R5 2.66003 0.00003 0.00033 -0.00018 0.00015 2.66018 R6 2.06093 -0.00002 0.00002 -0.00014 -0.00011 2.06082 R7 5.91843 -0.00002 -0.00042 -0.00040 -0.00082 5.91761 R8 2.05945 0.00005 0.00030 -0.00010 0.00020 2.05965 R9 2.05713 0.00002 0.00015 -0.00009 0.00006 2.05719 R10 2.66003 0.00003 0.00033 -0.00018 0.00015 2.66018 R11 2.05713 0.00002 0.00015 -0.00009 0.00006 2.05719 R12 2.05945 0.00005 0.00030 -0.00010 0.00020 2.05965 R13 2.66003 0.00003 0.00033 -0.00018 0.00015 2.66018 R14 2.06093 -0.00002 0.00002 -0.00014 -0.00011 2.06082 R15 2.05713 0.00002 0.00015 -0.00009 0.00006 2.05719 R16 2.05945 0.00005 0.00030 -0.00010 0.00020 2.05965 A1 1.01757 0.00001 0.00018 0.00000 0.00018 1.01775 A2 2.06362 0.00000 0.00011 -0.00007 0.00004 2.06366 A3 2.05858 0.00001 0.00020 -0.00005 0.00016 2.05874 A4 2.49183 0.00001 0.00031 0.00019 0.00050 2.49233 A5 1.71430 0.00001 0.00010 0.00005 0.00015 1.71445 A6 1.96355 -0.00003 -0.00050 -0.00009 -0.00058 1.96297 A7 2.09339 -0.00006 -0.00038 -0.00010 -0.00048 2.09291 A8 2.05253 0.00004 0.00030 0.00028 0.00058 2.05311 A9 2.05253 0.00004 0.00030 0.00028 0.00058 2.05311 A10 1.01757 0.00001 0.00018 0.00000 0.00018 1.01775 A11 2.06362 0.00000 0.00011 -0.00007 0.00004 2.06366 A12 2.05858 0.00001 0.00020 -0.00005 0.00016 2.05874 A13 2.49183 0.00001 0.00031 0.00019 0.00050 2.49233 A14 1.71430 0.00001 0.00010 0.00005 0.00015 1.71445 A15 1.96355 -0.00003 -0.00050 -0.00009 -0.00058 1.96297 A16 1.01757 0.00001 0.00018 0.00000 0.00018 1.01775 A17 1.71430 0.00001 0.00010 0.00005 0.00015 1.71445 A18 2.49183 0.00001 0.00031 0.00019 0.00050 2.49233 A19 2.05858 0.00001 0.00020 -0.00005 0.00016 2.05874 A20 2.06362 0.00000 0.00011 -0.00007 0.00004 2.06366 A21 1.96355 -0.00003 -0.00050 -0.00009 -0.00058 1.96297 A22 2.09339 -0.00006 -0.00038 -0.00010 -0.00048 2.09291 A23 2.05253 0.00004 0.00030 0.00028 0.00058 2.05311 A24 2.05253 0.00004 0.00030 0.00028 0.00058 2.05311 A25 1.01757 0.00001 0.00018 0.00000 0.00018 1.01775 A26 1.71430 0.00001 0.00010 0.00005 0.00015 1.71445 A27 2.49183 0.00001 0.00031 0.00019 0.00050 2.49233 A28 2.05858 0.00001 0.00020 -0.00005 0.00016 2.05874 A29 2.06362 0.00000 0.00011 -0.00007 0.00004 2.06366 A30 1.96355 -0.00003 -0.00050 -0.00009 -0.00058 1.96297 D1 0.70843 0.00001 -0.00038 0.00013 -0.00025 0.70818 D2 -1.99257 -0.00004 -0.00099 -0.00108 -0.00207 -1.99464 D3 3.09841 0.00003 -0.00002 0.00037 0.00035 3.09876 D4 0.39741 -0.00002 -0.00063 -0.00084 -0.00147 0.39594 D5 -0.72457 0.00000 -0.00047 0.00003 -0.00044 -0.72502 D6 2.85761 -0.00005 -0.00108 -0.00119 -0.00227 2.85534 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.08454 -0.00001 -0.00016 0.00009 -0.00007 1.08448 D9 -1.46423 0.00001 0.00026 -0.00021 0.00005 -1.46418 D10 1.46423 -0.00001 -0.00026 0.00021 -0.00005 1.46418 D11 -0.59281 -0.00002 -0.00041 0.00029 -0.00012 -0.59294 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.08454 0.00001 0.00016 -0.00009 0.00007 -1.08448 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.59281 0.00002 0.00041 -0.00029 0.00012 0.59294 D16 -0.70843 -0.00001 0.00038 -0.00013 0.00025 -0.70818 D17 -3.09841 -0.00003 0.00002 -0.00037 -0.00035 -3.09876 D18 0.72457 0.00000 0.00047 -0.00003 0.00044 0.72502 D19 1.99257 0.00004 0.00099 0.00108 0.00207 1.99464 D20 -0.39741 0.00002 0.00063 0.00084 0.00147 -0.39594 D21 -2.85761 0.00005 0.00108 0.00119 0.00227 -2.85534 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.08454 0.00001 0.00016 -0.00009 0.00007 -1.08448 D24 1.46423 -0.00001 -0.00026 0.00021 -0.00005 1.46418 D25 -1.46423 0.00001 0.00026 -0.00021 0.00005 -1.46418 D26 0.59281 0.00002 0.00041 -0.00029 0.00012 0.59294 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.08454 -0.00001 -0.00016 0.00009 -0.00007 1.08448 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.59281 -0.00002 -0.00041 0.00029 -0.00012 -0.59294 D31 0.70843 0.00001 -0.00038 0.00013 -0.00025 0.70818 D32 -1.99257 -0.00004 -0.00099 -0.00108 -0.00207 -1.99464 D33 -0.72457 0.00000 -0.00047 0.00003 -0.00044 -0.72502 D34 2.85761 -0.00005 -0.00108 -0.00119 -0.00227 2.85534 D35 3.09841 0.00003 -0.00002 0.00037 0.00035 3.09876 D36 0.39741 -0.00002 -0.00063 -0.00084 -0.00147 0.39594 D37 -0.70843 -0.00001 0.00038 -0.00013 0.00025 -0.70818 D38 0.72457 0.00000 0.00047 -0.00003 0.00044 0.72502 D39 -3.09841 -0.00003 0.00002 -0.00037 -0.00035 -3.09876 D40 1.99257 0.00004 0.00099 0.00108 0.00207 1.99464 D41 -2.85761 0.00005 0.00108 0.00119 0.00227 -2.85534 D42 -0.39741 0.00002 0.00063 0.00084 0.00147 -0.39594 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003084 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-5.865669D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003082 0.983133 1.218587 2 6 0 0.625356 1.313983 0.000000 3 6 0 0.003082 0.983133 -1.218587 4 6 0 -0.003082 -0.983133 1.218587 5 6 0 -0.625356 -1.313983 0.000000 6 6 0 -0.003082 -0.983133 -1.218587 7 1 0 0.527664 1.215481 2.145276 8 1 0 1.710135 1.425898 0.000000 9 1 0 -1.710135 -1.425898 0.000000 10 1 0 1.071985 -1.133736 -1.300047 11 1 0 -0.527664 -1.215481 -2.145276 12 1 0 -1.071985 1.133736 1.300047 13 1 0 0.527664 1.215481 -2.145276 14 1 0 -1.071985 1.133736 -1.300047 15 1 0 1.071985 -1.133736 1.300047 16 1 0 -0.527664 -1.215481 2.145276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407708 0.000000 3 C 2.437174 1.407708 0.000000 4 C 1.966276 2.675189 3.131463 0.000000 5 C 2.675189 2.910411 2.675189 1.407708 0.000000 6 C 3.131463 2.675189 1.966276 2.437174 1.407708 7 H 1.089919 2.149757 3.412440 2.444248 3.511389 8 H 2.143601 1.090536 2.143601 3.197420 3.600204 9 H 3.197420 3.600204 3.197420 2.143601 1.090536 10 H 3.459365 2.807299 2.372831 2.742621 2.145595 11 H 4.053538 3.511389 2.444248 3.412440 2.149757 12 H 1.088616 2.145595 2.742621 2.372831 2.807299 13 H 3.412440 2.149757 1.089919 4.053538 3.511389 14 H 2.742621 2.145595 1.088616 3.459365 2.807299 15 H 2.372831 2.807299 3.459365 1.088616 2.145595 16 H 2.444248 3.511389 4.053538 1.089919 2.149757 6 7 8 9 10 6 C 0.000000 7 H 4.053538 0.000000 8 H 3.197420 2.458602 0.000000 9 H 2.143601 4.072694 4.453199 0.000000 10 H 1.088616 4.205396 2.940932 3.084748 0.000000 11 H 1.089919 5.043028 4.072694 2.458602 1.811069 12 H 3.459365 1.811069 3.084748 2.940932 4.061838 13 H 2.444248 4.290552 2.458602 4.072694 2.555292 14 H 2.372831 3.799449 3.084748 2.940932 3.120582 15 H 2.742621 2.555292 2.940932 3.084748 2.600095 16 H 3.412440 2.650149 4.072694 2.458602 3.799449 11 12 13 14 15 11 H 0.000000 12 H 4.205396 0.000000 13 H 2.650149 3.799449 0.000000 14 H 2.555292 2.600095 1.811069 0.000000 15 H 3.799449 3.120582 4.205396 4.061838 0.000000 16 H 4.290552 2.555292 5.043028 4.205396 1.811069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983138 1.218587 2 6 0 0.621234 1.315937 0.000000 3 6 0 0.000000 0.983138 -1.218587 4 6 0 0.000000 -0.983138 1.218587 5 6 0 -0.621234 -1.315937 0.000000 6 6 0 0.000000 -0.983138 -1.218587 7 1 0 0.523851 1.217129 2.145276 8 1 0 1.705657 1.431251 0.000000 9 1 0 -1.705657 -1.431251 0.000000 10 1 0 1.075533 -1.130370 -1.300047 11 1 0 -0.523851 -1.217129 -2.145276 12 1 0 -1.075533 1.130370 1.300047 13 1 0 0.523851 1.217129 -2.145276 14 1 0 -1.075533 1.130370 -1.300047 15 1 0 1.075533 -1.130370 1.300047 16 1 0 -0.523851 -1.217129 2.145276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151520 4.0722407 2.4597199 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6402434134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556926292 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000012133 0.000010555 -0.000007424 2 6 -0.000010195 -0.000065066 0.000000000 3 6 0.000012133 0.000010555 0.000007424 4 6 -0.000012133 -0.000010555 -0.000007424 5 6 0.000010195 0.000065066 0.000000000 6 6 -0.000012133 -0.000010555 0.000007424 7 1 -0.000004187 -0.000004453 -0.000004597 8 1 -0.000007566 0.000027464 0.000000000 9 1 0.000007566 -0.000027464 0.000000000 10 1 -0.000006737 -0.000000419 0.000003620 11 1 0.000004187 0.000004453 0.000004597 12 1 0.000006737 0.000000419 -0.000003620 13 1 -0.000004187 -0.000004453 0.000004597 14 1 0.000006737 0.000000419 0.000003620 15 1 -0.000006737 -0.000000419 -0.000003620 16 1 0.000004187 0.000004453 -0.000004597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065066 RMS 0.000015826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014777 RMS 0.000006346 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -7.12D-07 DEPred=-5.87D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.36D-03 DXMaxT set to 2.88D-01 ITU= 0 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00558 0.00784 0.00784 0.01472 0.01805 Eigenvalues --- 0.01978 0.01984 0.02374 0.02473 0.02507 Eigenvalues --- 0.03277 0.03810 0.03892 0.06100 0.06615 Eigenvalues --- 0.08228 0.08475 0.09139 0.10955 0.11266 Eigenvalues --- 0.11809 0.12462 0.14576 0.14616 0.15697 Eigenvalues --- 0.16135 0.18314 0.27576 0.35964 0.36485 Eigenvalues --- 0.36485 0.36485 0.36501 0.36633 0.36701 Eigenvalues --- 0.36701 0.36701 0.36708 0.44819 0.45133 Eigenvalues --- 0.47434 0.47434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30782604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36453 -0.44186 0.06912 0.01318 -0.00496 Iteration 1 RMS(Cart)= 0.00015430 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 7.10D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66018 -0.00001 -0.00009 0.00002 -0.00007 2.66011 R2 5.91761 -0.00001 0.00000 0.00001 0.00000 5.91761 R3 2.05965 -0.00001 -0.00001 -0.00001 -0.00002 2.05963 R4 2.05719 -0.00001 -0.00003 0.00000 -0.00003 2.05716 R5 2.66018 -0.00001 -0.00009 0.00002 -0.00007 2.66011 R6 2.06082 0.00000 -0.00005 0.00002 -0.00003 2.06079 R7 5.91761 -0.00001 0.00000 0.00001 0.00000 5.91761 R8 2.05965 -0.00001 -0.00001 -0.00001 -0.00002 2.05963 R9 2.05719 -0.00001 -0.00003 0.00000 -0.00003 2.05716 R10 2.66018 -0.00001 -0.00009 0.00002 -0.00007 2.66011 R11 2.05719 -0.00001 -0.00003 0.00000 -0.00003 2.05716 R12 2.05965 -0.00001 -0.00001 -0.00001 -0.00002 2.05963 R13 2.66018 -0.00001 -0.00009 0.00002 -0.00007 2.66011 R14 2.06082 0.00000 -0.00005 0.00002 -0.00003 2.06079 R15 2.05719 -0.00001 -0.00003 0.00000 -0.00003 2.05716 R16 2.05965 -0.00001 -0.00001 -0.00001 -0.00002 2.05963 A1 1.01775 0.00000 0.00000 -0.00002 -0.00003 1.01772 A2 2.06366 0.00000 0.00004 0.00001 0.00005 2.06371 A3 2.05874 0.00000 0.00006 -0.00005 0.00001 2.05875 A4 2.49233 0.00000 0.00000 0.00003 0.00003 2.49236 A5 1.71445 0.00000 -0.00007 0.00000 -0.00007 1.71438 A6 1.96297 0.00000 0.00000 0.00000 0.00001 1.96298 A7 2.09291 0.00001 0.00001 0.00005 0.00006 2.09296 A8 2.05311 0.00000 0.00014 -0.00002 0.00012 2.05323 A9 2.05311 0.00000 0.00014 -0.00002 0.00012 2.05323 A10 1.01775 0.00000 0.00000 -0.00002 -0.00003 1.01772 A11 2.06366 0.00000 0.00004 0.00001 0.00005 2.06371 A12 2.05874 0.00000 0.00006 -0.00005 0.00001 2.05875 A13 2.49233 0.00000 0.00000 0.00003 0.00003 2.49236 A14 1.71445 0.00000 -0.00007 0.00000 -0.00007 1.71438 A15 1.96297 0.00000 0.00000 0.00000 0.00001 1.96298 A16 1.01775 0.00000 0.00000 -0.00002 -0.00003 1.01772 A17 1.71445 0.00000 -0.00007 0.00000 -0.00007 1.71438 A18 2.49233 0.00000 0.00000 0.00003 0.00003 2.49236 A19 2.05874 0.00000 0.00006 -0.00005 0.00001 2.05875 A20 2.06366 0.00000 0.00004 0.00001 0.00005 2.06371 A21 1.96297 0.00000 0.00000 0.00000 0.00001 1.96298 A22 2.09291 0.00001 0.00001 0.00005 0.00006 2.09296 A23 2.05311 0.00000 0.00014 -0.00002 0.00012 2.05323 A24 2.05311 0.00000 0.00014 -0.00002 0.00012 2.05323 A25 1.01775 0.00000 0.00000 -0.00002 -0.00003 1.01772 A26 1.71445 0.00000 -0.00007 0.00000 -0.00007 1.71438 A27 2.49233 0.00000 0.00000 0.00003 0.00003 2.49236 A28 2.05874 0.00000 0.00006 -0.00005 0.00001 2.05875 A29 2.06366 0.00000 0.00004 0.00001 0.00005 2.06371 A30 1.96297 0.00000 0.00000 0.00000 0.00001 1.96298 D1 0.70818 0.00000 0.00009 -0.00004 0.00005 0.70824 D2 -1.99464 -0.00001 -0.00063 -0.00007 -0.00070 -1.99534 D3 3.09876 0.00000 0.00008 -0.00001 0.00007 3.09884 D4 0.39594 -0.00001 -0.00064 -0.00003 -0.00068 0.39526 D5 -0.72502 0.00001 0.00023 -0.00006 0.00018 -0.72484 D6 2.85534 -0.00001 -0.00049 -0.00009 -0.00058 2.85477 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.08448 0.00000 -0.00012 0.00006 -0.00006 1.08441 D9 -1.46418 0.00000 0.00006 -0.00002 0.00004 -1.46414 D10 1.46418 0.00000 -0.00006 0.00002 -0.00004 1.46414 D11 -0.59294 0.00000 -0.00018 0.00008 -0.00010 -0.59304 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.08448 0.00000 0.00012 -0.00006 0.00006 -1.08441 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.59294 0.00000 0.00018 -0.00008 0.00010 0.59304 D16 -0.70818 0.00000 -0.00009 0.00004 -0.00005 -0.70824 D17 -3.09876 0.00000 -0.00008 0.00001 -0.00007 -3.09884 D18 0.72502 -0.00001 -0.00023 0.00006 -0.00018 0.72484 D19 1.99464 0.00001 0.00063 0.00007 0.00070 1.99534 D20 -0.39594 0.00001 0.00064 0.00003 0.00068 -0.39526 D21 -2.85534 0.00001 0.00049 0.00009 0.00058 -2.85477 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.08448 0.00000 0.00012 -0.00006 0.00006 -1.08441 D24 1.46418 0.00000 -0.00006 0.00002 -0.00004 1.46414 D25 -1.46418 0.00000 0.00006 -0.00002 0.00004 -1.46414 D26 0.59294 0.00000 0.00018 -0.00008 0.00010 0.59304 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.08448 0.00000 -0.00012 0.00006 -0.00006 1.08441 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.59294 0.00000 -0.00018 0.00008 -0.00010 -0.59304 D31 0.70818 0.00000 0.00009 -0.00004 0.00005 0.70824 D32 -1.99464 -0.00001 -0.00063 -0.00007 -0.00070 -1.99534 D33 -0.72502 0.00001 0.00023 -0.00006 0.00018 -0.72484 D34 2.85534 -0.00001 -0.00049 -0.00009 -0.00058 2.85477 D35 3.09876 0.00000 0.00008 -0.00001 0.00007 3.09884 D36 0.39594 -0.00001 -0.00064 -0.00003 -0.00068 0.39526 D37 -0.70818 0.00000 -0.00009 0.00004 -0.00005 -0.70824 D38 0.72502 -0.00001 -0.00023 0.00006 -0.00018 0.72484 D39 -3.09876 0.00000 -0.00008 0.00001 -0.00007 -3.09884 D40 1.99464 0.00001 0.00063 0.00007 0.00070 1.99534 D41 -2.85534 0.00001 0.00049 0.00009 0.00058 -2.85477 D42 -0.39594 0.00001 0.00064 0.00003 0.00068 -0.39526 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-3.815047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1315 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0886 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1315 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0899 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4077 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0886 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0899 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4077 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0886 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 58.3129 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.2388 -DE/DX = 0.0 ! ! A3 A(2,1,12) 117.9569 -DE/DX = 0.0 ! ! A4 A(6,1,7) 142.8001 -DE/DX = 0.0 ! ! A5 A(6,1,12) 98.2308 -DE/DX = 0.0 ! ! A6 A(7,1,12) 112.4699 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9148 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.6348 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.6348 -DE/DX = 0.0 ! ! A10 A(2,3,4) 58.3129 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.2388 -DE/DX = 0.0 ! ! A12 A(2,3,14) 117.9569 -DE/DX = 0.0 ! ! A13 A(4,3,13) 142.8001 -DE/DX = 0.0 ! ! A14 A(4,3,14) 98.2308 -DE/DX = 0.0 ! ! A15 A(13,3,14) 112.4699 -DE/DX = 0.0 ! ! A16 A(3,4,5) 58.3129 -DE/DX = 0.0 ! ! A17 A(3,4,15) 98.2308 -DE/DX = 0.0 ! ! A18 A(3,4,16) 142.8001 -DE/DX = 0.0 ! ! A19 A(5,4,15) 117.9569 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.2388 -DE/DX = 0.0 ! ! A21 A(15,4,16) 112.4699 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.9148 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.6348 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.6348 -DE/DX = 0.0 ! ! A25 A(1,6,5) 58.3129 -DE/DX = 0.0 ! ! A26 A(1,6,10) 98.2308 -DE/DX = 0.0 ! ! A27 A(1,6,11) 142.8001 -DE/DX = 0.0 ! ! A28 A(5,6,10) 117.9569 -DE/DX = 0.0 ! ! A29 A(5,6,11) 118.2388 -DE/DX = 0.0 ! ! A30 A(10,6,11) 112.4699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 40.576 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -114.2846 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.5461 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 22.6855 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -41.5404 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 163.599 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 62.1358 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -83.8915 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 83.8915 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -33.9727 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -62.1358 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 33.9727 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -40.576 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.5461 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 41.5404 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 114.2846 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -22.6855 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -163.599 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -62.1358 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 83.8915 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -83.8915 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 33.9727 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 62.1358 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -33.9727 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 40.576 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -114.2846 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -41.5404 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 163.599 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.5461 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 22.6855 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -40.576 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 41.5404 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.5461 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 114.2846 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -163.599 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -22.6855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003082 0.983133 1.218587 2 6 0 0.625356 1.313983 0.000000 3 6 0 0.003082 0.983133 -1.218587 4 6 0 -0.003082 -0.983133 1.218587 5 6 0 -0.625356 -1.313983 0.000000 6 6 0 -0.003082 -0.983133 -1.218587 7 1 0 0.527664 1.215481 2.145276 8 1 0 1.710135 1.425898 0.000000 9 1 0 -1.710135 -1.425898 0.000000 10 1 0 1.071985 -1.133736 -1.300047 11 1 0 -0.527664 -1.215481 -2.145276 12 1 0 -1.071985 1.133736 1.300047 13 1 0 0.527664 1.215481 -2.145276 14 1 0 -1.071985 1.133736 -1.300047 15 1 0 1.071985 -1.133736 1.300047 16 1 0 -0.527664 -1.215481 2.145276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407708 0.000000 3 C 2.437174 1.407708 0.000000 4 C 1.966276 2.675189 3.131463 0.000000 5 C 2.675189 2.910411 2.675189 1.407708 0.000000 6 C 3.131463 2.675189 1.966276 2.437174 1.407708 7 H 1.089919 2.149757 3.412440 2.444248 3.511389 8 H 2.143601 1.090536 2.143601 3.197420 3.600204 9 H 3.197420 3.600204 3.197420 2.143601 1.090536 10 H 3.459365 2.807299 2.372831 2.742621 2.145595 11 H 4.053538 3.511389 2.444248 3.412440 2.149757 12 H 1.088616 2.145595 2.742621 2.372831 2.807299 13 H 3.412440 2.149757 1.089919 4.053538 3.511389 14 H 2.742621 2.145595 1.088616 3.459365 2.807299 15 H 2.372831 2.807299 3.459365 1.088616 2.145595 16 H 2.444248 3.511389 4.053538 1.089919 2.149757 6 7 8 9 10 6 C 0.000000 7 H 4.053538 0.000000 8 H 3.197420 2.458602 0.000000 9 H 2.143601 4.072694 4.453199 0.000000 10 H 1.088616 4.205396 2.940932 3.084748 0.000000 11 H 1.089919 5.043028 4.072694 2.458602 1.811069 12 H 3.459365 1.811069 3.084748 2.940932 4.061838 13 H 2.444248 4.290552 2.458602 4.072694 2.555292 14 H 2.372831 3.799449 3.084748 2.940932 3.120582 15 H 2.742621 2.555292 2.940932 3.084748 2.600095 16 H 3.412440 2.650149 4.072694 2.458602 3.799449 11 12 13 14 15 11 H 0.000000 12 H 4.205396 0.000000 13 H 2.650149 3.799449 0.000000 14 H 2.555292 2.600095 1.811069 0.000000 15 H 3.799449 3.120582 4.205396 4.061838 0.000000 16 H 4.290552 2.555292 5.043028 4.205396 1.811069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983138 1.218587 2 6 0 0.621234 1.315937 0.000000 3 6 0 0.000000 0.983138 -1.218587 4 6 0 0.000000 -0.983138 1.218587 5 6 0 -0.621234 -1.315937 0.000000 6 6 0 0.000000 -0.983138 -1.218587 7 1 0 0.523851 1.217129 2.145276 8 1 0 1.705657 1.431251 0.000000 9 1 0 -1.705657 -1.431251 0.000000 10 1 0 1.075533 -1.130370 -1.300047 11 1 0 -0.523851 -1.217129 -2.145276 12 1 0 -1.075533 1.130370 1.300047 13 1 0 0.523851 1.217129 -2.145276 14 1 0 -1.075533 1.130370 -1.300047 15 1 0 1.075533 -1.130370 1.300047 16 1 0 -0.523851 -1.217129 2.145276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151520 4.0722407 2.4597199 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18659 -10.18659 -10.18657 -10.18657 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80659 -0.74810 -0.69950 -0.62951 Alpha occ. eigenvalues -- -0.55625 -0.54152 -0.46973 -0.44887 -0.43222 Alpha occ. eigenvalues -- -0.40017 -0.37175 -0.36430 -0.35741 -0.34729 Alpha occ. eigenvalues -- -0.33445 -0.26438 -0.19340 Alpha virt. eigenvalues -- -0.01146 0.06389 0.10948 0.11175 0.13034 Alpha virt. eigenvalues -- 0.14660 0.15209 0.15430 0.18918 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19914 0.22332 0.30405 0.31672 Alpha virt. eigenvalues -- 0.35218 0.35262 0.50259 0.51141 0.51633 Alpha virt. eigenvalues -- 0.52420 0.57507 0.57633 0.60943 0.62528 Alpha virt. eigenvalues -- 0.63419 0.64893 0.66888 0.74367 0.74756 Alpha virt. eigenvalues -- 0.79542 0.80620 0.81011 0.83892 0.85950 Alpha virt. eigenvalues -- 0.86114 0.87832 0.90604 0.93801 0.94157 Alpha virt. eigenvalues -- 0.94213 0.96050 0.97656 1.04766 1.16445 Alpha virt. eigenvalues -- 1.18003 1.22310 1.24541 1.37563 1.39597 Alpha virt. eigenvalues -- 1.40521 1.52883 1.56402 1.58530 1.71454 Alpha virt. eigenvalues -- 1.73389 1.74585 1.80047 1.80953 1.89185 Alpha virt. eigenvalues -- 1.95278 2.01553 2.03996 2.08558 2.08571 Alpha virt. eigenvalues -- 2.09195 2.24190 2.24510 2.26459 2.27467 Alpha virt. eigenvalues -- 2.28757 2.29550 2.31042 2.47250 2.51615 Alpha virt. eigenvalues -- 2.58653 2.59409 2.76195 2.79138 2.81256 Alpha virt. eigenvalues -- 2.84640 4.14433 4.25268 4.26650 4.42206 Alpha virt. eigenvalues -- 4.42292 4.50726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092151 0.552676 -0.047656 0.149050 -0.040121 -0.021665 2 C 0.552676 4.832282 0.552676 -0.040121 -0.055276 -0.040121 3 C -0.047656 0.552676 5.092151 -0.021665 -0.040121 0.149050 4 C 0.149050 -0.040121 -0.021665 5.092151 0.552676 -0.047656 5 C -0.040121 -0.055276 -0.040121 0.552676 4.832282 0.552676 6 C -0.021665 -0.040121 0.149050 -0.047656 0.552676 5.092151 7 H 0.359537 -0.028107 0.005480 -0.009435 0.002179 0.000566 8 H -0.053257 0.377861 -0.053257 -0.001123 -0.000549 -0.001123 9 H -0.001123 -0.000549 -0.001123 -0.053257 0.377861 -0.053257 10 H -0.000150 -0.007681 -0.023478 -0.008039 -0.033070 0.375408 11 H 0.000566 0.002179 -0.009435 0.005480 -0.028107 0.359537 12 H 0.375408 -0.033070 -0.008039 -0.023478 -0.007681 -0.000150 13 H 0.005480 -0.028107 0.359537 0.000566 0.002179 -0.009435 14 H -0.008039 -0.033070 0.375408 -0.000150 -0.007681 -0.023478 15 H -0.023478 -0.007681 -0.000150 0.375408 -0.033070 -0.008039 16 H -0.009435 0.002179 0.000566 0.359537 -0.028107 0.005480 7 8 9 10 11 12 1 C 0.359537 -0.053257 -0.001123 -0.000150 0.000566 0.375408 2 C -0.028107 0.377861 -0.000549 -0.007681 0.002179 -0.033070 3 C 0.005480 -0.053257 -0.001123 -0.023478 -0.009435 -0.008039 4 C -0.009435 -0.001123 -0.053257 -0.008039 0.005480 -0.023478 5 C 0.002179 -0.000549 0.377861 -0.033070 -0.028107 -0.007681 6 C 0.000566 -0.001123 -0.053257 0.375408 0.359537 -0.000150 7 H 0.577453 -0.007268 -0.000048 -0.000044 -0.000002 -0.041726 8 H -0.007268 0.616895 0.000027 0.001525 -0.000048 0.005616 9 H -0.000048 0.000027 0.616895 0.005616 -0.007268 0.001525 10 H -0.000044 0.001525 0.005616 0.575658 -0.041726 0.000066 11 H -0.000002 -0.000048 -0.007268 -0.041726 0.577453 -0.000044 12 H -0.041726 0.005616 0.001525 0.000066 -0.000044 0.575658 13 H -0.000204 -0.007268 -0.000048 -0.002097 -0.000790 -0.000122 14 H -0.000122 0.005616 0.001525 0.002419 -0.002097 0.004802 15 H -0.002097 0.001525 0.005616 0.004802 -0.000122 0.002419 16 H -0.000790 -0.000048 -0.007268 -0.000122 -0.000204 -0.002097 13 14 15 16 1 C 0.005480 -0.008039 -0.023478 -0.009435 2 C -0.028107 -0.033070 -0.007681 0.002179 3 C 0.359537 0.375408 -0.000150 0.000566 4 C 0.000566 -0.000150 0.375408 0.359537 5 C 0.002179 -0.007681 -0.033070 -0.028107 6 C -0.009435 -0.023478 -0.008039 0.005480 7 H -0.000204 -0.000122 -0.002097 -0.000790 8 H -0.007268 0.005616 0.001525 -0.000048 9 H -0.000048 0.001525 0.005616 -0.007268 10 H -0.002097 0.002419 0.004802 -0.000122 11 H -0.000790 -0.002097 -0.000122 -0.000204 12 H -0.000122 0.004802 0.002419 -0.002097 13 H 0.577453 -0.041726 -0.000044 -0.000002 14 H -0.041726 0.575658 0.000066 -0.000044 15 H -0.000044 0.000066 0.575658 -0.041726 16 H -0.000002 -0.000044 -0.041726 0.577453 Mulliken charges: 1 1 C -0.329945 2 C -0.046068 3 C -0.329945 4 C -0.329945 5 C -0.046068 6 C -0.329945 7 H 0.144627 8 H 0.114877 9 H 0.114877 10 H 0.150914 11 H 0.144627 12 H 0.150914 13 H 0.144627 14 H 0.150914 15 H 0.150914 16 H 0.144627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034405 2 C 0.068809 3 C -0.034405 4 C -0.034405 5 C 0.068809 6 C -0.034405 Electronic spatial extent (au): = 570.9816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9538 YY= -42.8342 ZZ= -35.5145 XY= -0.0548 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1470 YY= -4.7334 ZZ= 2.5863 XY= -0.0548 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5697 YYYY= -373.4330 ZZZZ= -319.8324 XXXY= -29.7852 XXXZ= 0.0000 YYYX= -33.7422 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7029 XXZZ= -71.6990 YYZZ= -110.3323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3179 N-N= 2.306402434134D+02 E-N=-1.003414593840D+03 KE= 2.321949479150D+02 Symmetry AG KE= 7.501960247540D+01 Symmetry BG KE= 3.954269617012D+01 Symmetry AU KE= 4.163971657463D+01 Symmetry BU KE= 7.599293269482D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|XW6613|27-No v-2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.0030816663,0.9831333116,1.218586 9177|C,0.6253562207,1.3139834715,0.|C,0.0030816663,0.9831333116,-1.218 5869177|C,-0.0030816663,-0.9831333116,1.2185869177|C,-0.6253562207,-1. 3139834715,0.|C,-0.0030816663,-0.9831333116,-1.2185869177|H,0.52766353 97,1.215480733,2.145276114|H,1.7101349013,1.4258979143,0.|H,-1.7101349 013,-1.4258979143,0.|H,1.0719849214,-1.133735818,-1.3000473035|H,-0.52 76635397,-1.215480733,-2.145276114|H,-1.0719849214,1.133735818,1.30004 73035|H,0.5276635397,1.215480733,-2.145276114|H,-1.0719849214,1.133735 818,-1.3000473035|H,1.0719849214,-1.133735818,1.3000473035|H,-0.527663 5397,-1.215480733,2.145276114||Version=EM64W-G09RevD.01|State=1-AG|HF= -234.5569263|RMSD=2.844e-009|RMSF=1.583e-005|Dipole=0.,0.,0.|Quadrupol e=1.5959441,-3.5188314,1.9228873,-0.0567452,0.,0.|PG=C02H [SGH(C2H2),X (C4H8)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 09:23:37 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0030816663,0.9831333116,1.2185869177 C,0,0.6253562207,1.3139834715,0. C,0,0.0030816663,0.9831333116,-1.2185869177 C,0,-0.0030816663,-0.9831333116,1.2185869177 C,0,-0.6253562207,-1.3139834715,0. C,0,-0.0030816663,-0.9831333116,-1.2185869177 H,0,0.5276635397,1.215480733,2.145276114 H,0,1.7101349013,1.4258979143,0. H,0,-1.7101349013,-1.4258979143,0. H,0,1.0719849214,-1.133735818,-1.3000473035 H,0,-0.5276635397,-1.215480733,-2.145276114 H,0,-1.0719849214,1.133735818,1.3000473035 H,0,0.5276635397,1.215480733,-2.145276114 H,0,-1.0719849214,1.133735818,-1.3000473035 H,0,1.0719849214,-1.133735818,1.3000473035 H,0,-0.5276635397,-1.215480733,2.145276114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1315 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4077 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1315 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4077 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4077 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 58.3129 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.2388 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 117.9569 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 142.8001 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 98.2308 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 112.4699 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9148 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.6348 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.6348 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 58.3129 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.2388 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 117.9569 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 142.8001 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 98.2308 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 112.4699 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 58.3129 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 98.2308 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 142.8001 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 117.9569 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.2388 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 112.4699 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.9148 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.6348 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.6348 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 58.3129 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 98.2308 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 142.8001 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 117.9569 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 118.2388 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 112.4699 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 40.576 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -114.2846 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.5461 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 22.6855 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -41.5404 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 163.599 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 62.1358 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -83.8915 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 83.8915 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -33.9727 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -62.1358 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 33.9727 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -40.576 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.5461 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 41.5404 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 114.2846 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -22.6855 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -163.599 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -62.1358 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 83.8915 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -83.8915 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 33.9727 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 62.1358 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -33.9727 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 40.576 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -114.2846 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -41.5404 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 163.599 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.5461 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 22.6855 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -40.576 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 41.5404 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.5461 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 114.2846 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -163.599 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -22.6855 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003082 0.983133 1.218587 2 6 0 0.625356 1.313983 0.000000 3 6 0 0.003082 0.983133 -1.218587 4 6 0 -0.003082 -0.983133 1.218587 5 6 0 -0.625356 -1.313983 0.000000 6 6 0 -0.003082 -0.983133 -1.218587 7 1 0 0.527664 1.215481 2.145276 8 1 0 1.710135 1.425898 0.000000 9 1 0 -1.710135 -1.425898 0.000000 10 1 0 1.071985 -1.133736 -1.300047 11 1 0 -0.527664 -1.215481 -2.145276 12 1 0 -1.071985 1.133736 1.300047 13 1 0 0.527664 1.215481 -2.145276 14 1 0 -1.071985 1.133736 -1.300047 15 1 0 1.071985 -1.133736 1.300047 16 1 0 -0.527664 -1.215481 2.145276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407708 0.000000 3 C 2.437174 1.407708 0.000000 4 C 1.966276 2.675189 3.131463 0.000000 5 C 2.675189 2.910411 2.675189 1.407708 0.000000 6 C 3.131463 2.675189 1.966276 2.437174 1.407708 7 H 1.089919 2.149757 3.412440 2.444248 3.511389 8 H 2.143601 1.090536 2.143601 3.197420 3.600204 9 H 3.197420 3.600204 3.197420 2.143601 1.090536 10 H 3.459365 2.807299 2.372831 2.742621 2.145595 11 H 4.053538 3.511389 2.444248 3.412440 2.149757 12 H 1.088616 2.145595 2.742621 2.372831 2.807299 13 H 3.412440 2.149757 1.089919 4.053538 3.511389 14 H 2.742621 2.145595 1.088616 3.459365 2.807299 15 H 2.372831 2.807299 3.459365 1.088616 2.145595 16 H 2.444248 3.511389 4.053538 1.089919 2.149757 6 7 8 9 10 6 C 0.000000 7 H 4.053538 0.000000 8 H 3.197420 2.458602 0.000000 9 H 2.143601 4.072694 4.453199 0.000000 10 H 1.088616 4.205396 2.940932 3.084748 0.000000 11 H 1.089919 5.043028 4.072694 2.458602 1.811069 12 H 3.459365 1.811069 3.084748 2.940932 4.061838 13 H 2.444248 4.290552 2.458602 4.072694 2.555292 14 H 2.372831 3.799449 3.084748 2.940932 3.120582 15 H 2.742621 2.555292 2.940932 3.084748 2.600095 16 H 3.412440 2.650149 4.072694 2.458602 3.799449 11 12 13 14 15 11 H 0.000000 12 H 4.205396 0.000000 13 H 2.650149 3.799449 0.000000 14 H 2.555292 2.600095 1.811069 0.000000 15 H 3.799449 3.120582 4.205396 4.061838 0.000000 16 H 4.290552 2.555292 5.043028 4.205396 1.811069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983138 1.218587 2 6 0 0.621234 1.315937 0.000000 3 6 0 0.000000 0.983138 -1.218587 4 6 0 0.000000 -0.983138 1.218587 5 6 0 -0.621234 -1.315937 0.000000 6 6 0 0.000000 -0.983138 -1.218587 7 1 0 0.523851 1.217129 2.145276 8 1 0 1.705657 1.431251 0.000000 9 1 0 -1.705657 -1.431251 0.000000 10 1 0 1.075533 -1.130370 -1.300047 11 1 0 -0.523851 -1.217129 -2.145276 12 1 0 -1.075533 1.130370 1.300047 13 1 0 0.523851 1.217129 -2.145276 14 1 0 -1.075533 1.130370 -1.300047 15 1 0 1.075533 -1.130370 1.300047 16 1 0 -0.523851 -1.217129 2.145276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151520 4.0722407 2.4597199 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6402434134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556926292 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23327694. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 8.66D+01 5.43D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 1.85D+01 1.09D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 5.31D-01 1.29D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 5.35D-03 1.23D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 4.25D-05 1.26D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 1.83D-07 8.60D-05. 9 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 2.71D-10 2.92D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 4.45D-13 9.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.57D-15 Solved reduced A of dimension 120 with 18 vectors. Isotropic polarizability for W= 0.000000 67.34 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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18659 -10.18659 -10.18657 -10.18657 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80659 -0.74810 -0.69950 -0.62951 Alpha occ. eigenvalues -- -0.55625 -0.54152 -0.46973 -0.44887 -0.43222 Alpha occ. eigenvalues -- -0.40017 -0.37175 -0.36430 -0.35741 -0.34729 Alpha occ. eigenvalues -- -0.33445 -0.26438 -0.19340 Alpha virt. eigenvalues -- -0.01146 0.06389 0.10948 0.11175 0.13034 Alpha virt. eigenvalues -- 0.14660 0.15209 0.15430 0.18918 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19914 0.22332 0.30405 0.31672 Alpha virt. eigenvalues -- 0.35218 0.35262 0.50259 0.51141 0.51633 Alpha virt. eigenvalues -- 0.52420 0.57507 0.57633 0.60943 0.62528 Alpha virt. eigenvalues -- 0.63419 0.64893 0.66888 0.74367 0.74756 Alpha virt. eigenvalues -- 0.79542 0.80620 0.81011 0.83892 0.85950 Alpha virt. eigenvalues -- 0.86114 0.87832 0.90604 0.93801 0.94157 Alpha virt. eigenvalues -- 0.94213 0.96050 0.97656 1.04766 1.16445 Alpha virt. eigenvalues -- 1.18003 1.22310 1.24541 1.37563 1.39597 Alpha virt. eigenvalues -- 1.40521 1.52883 1.56402 1.58530 1.71454 Alpha virt. eigenvalues -- 1.73389 1.74585 1.80047 1.80953 1.89185 Alpha virt. eigenvalues -- 1.95278 2.01553 2.03996 2.08558 2.08571 Alpha virt. eigenvalues -- 2.09195 2.24190 2.24510 2.26459 2.27467 Alpha virt. eigenvalues -- 2.28757 2.29550 2.31042 2.47250 2.51615 Alpha virt. eigenvalues -- 2.58653 2.59409 2.76195 2.79138 2.81256 Alpha virt. eigenvalues -- 2.84640 4.14433 4.25268 4.26650 4.42206 Alpha virt. eigenvalues -- 4.42292 4.50726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092151 0.552676 -0.047656 0.149050 -0.040121 -0.021665 2 C 0.552676 4.832282 0.552676 -0.040121 -0.055276 -0.040121 3 C -0.047656 0.552676 5.092151 -0.021665 -0.040121 0.149050 4 C 0.149050 -0.040121 -0.021665 5.092151 0.552676 -0.047656 5 C -0.040121 -0.055276 -0.040121 0.552676 4.832282 0.552676 6 C -0.021665 -0.040121 0.149050 -0.047656 0.552676 5.092151 7 H 0.359537 -0.028107 0.005480 -0.009435 0.002179 0.000566 8 H -0.053257 0.377861 -0.053257 -0.001123 -0.000549 -0.001123 9 H -0.001123 -0.000549 -0.001123 -0.053257 0.377861 -0.053257 10 H -0.000150 -0.007681 -0.023478 -0.008039 -0.033070 0.375408 11 H 0.000566 0.002179 -0.009435 0.005480 -0.028107 0.359537 12 H 0.375408 -0.033070 -0.008039 -0.023478 -0.007681 -0.000150 13 H 0.005480 -0.028107 0.359537 0.000566 0.002179 -0.009435 14 H -0.008039 -0.033070 0.375408 -0.000150 -0.007681 -0.023478 15 H -0.023478 -0.007681 -0.000150 0.375408 -0.033070 -0.008039 16 H -0.009435 0.002179 0.000566 0.359537 -0.028107 0.005480 7 8 9 10 11 12 1 C 0.359537 -0.053257 -0.001123 -0.000150 0.000566 0.375408 2 C -0.028107 0.377861 -0.000549 -0.007681 0.002179 -0.033070 3 C 0.005480 -0.053257 -0.001123 -0.023478 -0.009435 -0.008039 4 C -0.009435 -0.001123 -0.053257 -0.008039 0.005480 -0.023478 5 C 0.002179 -0.000549 0.377861 -0.033070 -0.028107 -0.007681 6 C 0.000566 -0.001123 -0.053257 0.375408 0.359537 -0.000150 7 H 0.577453 -0.007268 -0.000048 -0.000044 -0.000002 -0.041726 8 H -0.007268 0.616895 0.000027 0.001525 -0.000048 0.005616 9 H -0.000048 0.000027 0.616895 0.005616 -0.007268 0.001525 10 H -0.000044 0.001525 0.005616 0.575658 -0.041726 0.000066 11 H -0.000002 -0.000048 -0.007268 -0.041726 0.577453 -0.000044 12 H -0.041726 0.005616 0.001525 0.000066 -0.000044 0.575658 13 H -0.000204 -0.007268 -0.000048 -0.002097 -0.000790 -0.000122 14 H -0.000122 0.005616 0.001525 0.002419 -0.002097 0.004802 15 H -0.002097 0.001525 0.005616 0.004802 -0.000122 0.002419 16 H -0.000790 -0.000048 -0.007268 -0.000122 -0.000204 -0.002097 13 14 15 16 1 C 0.005480 -0.008039 -0.023478 -0.009435 2 C -0.028107 -0.033070 -0.007681 0.002179 3 C 0.359537 0.375408 -0.000150 0.000566 4 C 0.000566 -0.000150 0.375408 0.359537 5 C 0.002179 -0.007681 -0.033070 -0.028107 6 C -0.009435 -0.023478 -0.008039 0.005480 7 H -0.000204 -0.000122 -0.002097 -0.000790 8 H -0.007268 0.005616 0.001525 -0.000048 9 H -0.000048 0.001525 0.005616 -0.007268 10 H -0.002097 0.002419 0.004802 -0.000122 11 H -0.000790 -0.002097 -0.000122 -0.000204 12 H -0.000122 0.004802 0.002419 -0.002097 13 H 0.577453 -0.041726 -0.000044 -0.000002 14 H -0.041726 0.575658 0.000066 -0.000044 15 H -0.000044 0.000066 0.575658 -0.041726 16 H -0.000002 -0.000044 -0.041726 0.577453 Mulliken charges: 1 1 C -0.329945 2 C -0.046068 3 C -0.329945 4 C -0.329945 5 C -0.046068 6 C -0.329945 7 H 0.144627 8 H 0.114877 9 H 0.114877 10 H 0.150914 11 H 0.144627 12 H 0.150914 13 H 0.144627 14 H 0.150914 15 H 0.150914 16 H 0.144627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034405 2 C 0.068809 3 C -0.034405 4 C -0.034405 5 C 0.068809 6 C -0.034405 APT charges: 1 1 C 0.126588 2 C -0.200230 3 C 0.126588 4 C 0.126588 5 C -0.200230 6 C 0.126588 7 H -0.001805 8 H 0.009367 9 H 0.009367 10 H -0.029351 11 H -0.001805 12 H -0.029351 13 H -0.001805 14 H -0.029351 15 H -0.029351 16 H -0.001805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095431 2 C -0.190863 3 C 0.095431 4 C 0.095432 5 C -0.190863 6 C 0.095431 Electronic spatial extent (au): = 570.9816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9538 YY= -42.8342 ZZ= -35.5145 XY= -0.0548 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1470 YY= -4.7334 ZZ= 2.5863 XY= -0.0548 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5697 YYYY= -373.4330 ZZZZ= -319.8324 XXXY= -29.7852 XXXZ= 0.0000 YYYX= -33.7422 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7029 XXZZ= -71.6990 YYZZ= -110.3323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3179 N-N= 2.306402434134D+02 E-N=-1.003414593761D+03 KE= 2.321949478945D+02 Symmetry AG KE= 7.501960246895D+01 Symmetry BG KE= 3.954269616994D+01 Symmetry AU KE= 4.163971656625D+01 Symmetry BU KE= 7.599293268934D+01 Exact polarizability: 57.552 10.138 68.583 0.000 0.000 75.874 Approx polarizability: 90.110 27.078 125.750 0.000 0.000 119.470 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -569.7860 -12.7866 0.0005 0.0009 0.0012 7.1815 Low frequencies --- 9.1135 196.1340 261.9616 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9926253 8.0575431 1.9337355 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 AU AU AG Frequencies -- -569.7860 196.1340 261.9614 Red. masses -- 10.4923 2.1491 7.9846 Frc consts -- 2.0070 0.0487 0.3228 IR Inten -- 0.0881 0.8722 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.46 -0.04 0.15 0.00 0.03 0.02 0.39 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.04 0.13 0.00 3 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 0.02 0.39 0.00 4 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 -0.02 -0.39 0.00 5 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.04 -0.13 0.00 6 6 0.04 0.46 -0.04 0.15 0.00 0.03 -0.02 -0.39 0.00 7 1 0.04 0.14 0.03 0.32 -0.07 -0.05 0.03 0.24 0.02 8 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.04 0.14 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.21 -0.04 -0.14 0.00 10 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 0.01 -0.14 0.04 11 1 0.04 0.14 0.03 0.32 -0.07 -0.05 -0.03 -0.24 -0.02 12 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 -0.01 0.14 -0.04 13 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 0.03 0.24 -0.02 14 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 -0.01 0.14 0.04 15 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 0.01 -0.14 -0.04 16 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 -0.03 -0.24 0.02 4 5 6 BU BG AG Frequencies -- 371.5700 387.3862 438.9583 Red. masses -- 1.9666 4.3072 1.7838 Frc consts -- 0.1600 0.3808 0.2025 IR Inten -- 3.5093 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.06 0.01 0.20 0.17 0.06 -0.01 0.09 2 6 -0.12 0.11 0.00 0.00 0.00 0.12 -0.10 0.04 0.00 3 6 0.05 -0.05 -0.06 -0.01 -0.20 0.17 0.06 -0.01 -0.09 4 6 0.05 -0.05 -0.06 0.01 0.20 -0.17 -0.06 0.01 0.09 5 6 -0.12 0.11 0.00 0.00 0.00 -0.12 0.10 -0.04 0.00 6 6 0.05 -0.05 0.06 -0.01 -0.20 -0.17 -0.06 0.01 -0.09 7 1 0.18 -0.02 -0.02 0.09 0.12 0.14 0.28 -0.01 -0.03 8 1 -0.15 0.39 0.00 0.00 0.00 0.11 -0.12 0.19 0.00 9 1 -0.15 0.39 0.00 0.00 0.00 -0.11 0.12 -0.19 0.00 10 1 0.05 -0.17 0.27 -0.02 -0.26 -0.24 -0.09 -0.01 -0.35 11 1 0.18 -0.02 -0.02 -0.09 -0.12 -0.14 -0.28 0.01 0.03 12 1 0.05 -0.17 0.27 0.02 0.26 0.24 0.09 0.01 0.35 13 1 0.18 -0.02 0.02 -0.09 -0.12 0.14 0.28 -0.01 0.03 14 1 0.05 -0.17 -0.27 -0.02 -0.26 0.24 0.09 0.01 -0.35 15 1 0.05 -0.17 -0.27 0.02 0.26 -0.24 -0.09 -0.01 0.35 16 1 0.18 -0.02 0.02 0.09 0.12 -0.14 -0.28 0.01 -0.03 7 8 9 BU AG AG Frequencies -- 488.8977 515.8420 781.1636 Red. masses -- 1.5412 2.7721 1.3908 Frc consts -- 0.2170 0.4346 0.5000 IR Inten -- 1.4095 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.07 -0.05 -0.06 -0.02 0.00 -0.03 2 6 0.05 0.09 0.00 0.08 0.23 0.00 -0.02 0.12 0.00 3 6 -0.01 -0.05 0.06 0.07 -0.05 0.06 -0.02 0.00 0.03 4 6 -0.01 -0.05 0.06 -0.07 0.05 -0.06 0.02 0.00 -0.03 5 6 0.05 0.09 0.00 -0.08 -0.23 0.00 0.02 -0.12 0.00 6 6 -0.01 -0.05 -0.06 -0.07 0.05 0.06 0.02 0.00 0.03 7 1 -0.22 0.06 0.03 -0.05 -0.04 0.01 0.08 -0.30 -0.02 8 1 0.02 0.40 0.00 0.04 0.59 0.00 0.05 -0.49 0.00 9 1 0.02 0.40 0.00 -0.04 -0.59 0.00 -0.05 0.49 0.00 10 1 -0.04 -0.20 -0.25 -0.06 0.08 0.14 0.00 -0.13 -0.08 11 1 -0.22 0.06 0.03 0.05 0.04 -0.01 -0.08 0.30 0.02 12 1 -0.04 -0.20 -0.25 0.06 -0.08 -0.14 0.00 0.13 0.08 13 1 -0.22 0.06 -0.03 -0.05 -0.04 -0.01 0.08 -0.30 0.02 14 1 -0.04 -0.20 0.25 0.06 -0.08 0.14 0.00 0.13 -0.08 15 1 -0.04 -0.20 0.25 -0.06 0.08 -0.14 0.00 -0.13 0.08 16 1 -0.22 0.06 -0.03 0.05 0.04 0.01 -0.08 0.30 -0.02 10 11 12 BU BG AU Frequencies -- 791.0570 828.7310 883.9986 Red. masses -- 1.7369 1.1713 1.1205 Frc consts -- 0.6404 0.4740 0.5159 IR Inten -- 168.9951 0.0000 30.1459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.05 -0.01 -0.03 0.02 0.00 0.04 2 6 0.01 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 3 6 -0.01 -0.04 0.03 0.05 0.01 -0.03 -0.02 0.00 0.04 4 6 -0.01 -0.04 0.03 -0.05 -0.01 0.03 -0.02 0.00 0.04 5 6 0.01 0.16 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 6 6 -0.01 -0.04 -0.03 0.05 0.01 0.03 0.02 0.00 0.04 7 1 0.02 -0.34 0.03 0.21 -0.25 -0.12 -0.11 0.44 0.01 8 1 0.08 -0.44 0.00 0.00 0.00 0.07 0.00 0.00 -0.17 9 1 0.08 -0.44 0.00 0.00 0.00 -0.07 0.00 0.00 -0.17 10 1 0.01 0.12 0.04 -0.01 -0.28 -0.21 0.02 0.10 -0.12 11 1 0.02 -0.34 0.03 -0.21 0.25 0.12 -0.11 0.44 0.01 12 1 0.01 0.12 0.04 0.01 0.28 0.21 0.02 0.10 -0.12 13 1 0.02 -0.34 -0.03 -0.21 0.25 -0.12 0.11 -0.44 0.01 14 1 0.01 0.12 -0.04 -0.01 -0.28 0.21 -0.02 -0.10 -0.12 15 1 0.01 0.12 -0.04 0.01 0.28 -0.21 -0.02 -0.10 -0.12 16 1 0.02 -0.34 -0.03 0.21 -0.25 0.12 0.11 -0.44 0.01 13 14 15 AU AG BU Frequencies -- 940.7526 988.6901 989.7627 Red. masses -- 1.2568 1.6947 1.1750 Frc consts -- 0.6553 0.9760 0.6782 IR Inten -- 1.0640 0.0000 18.9914 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 0.02 -0.03 0.10 0.03 0.00 0.04 2 6 0.00 0.00 0.03 0.01 0.09 0.00 -0.04 0.04 0.00 3 6 -0.07 0.01 0.00 0.02 -0.03 -0.10 0.03 0.00 -0.04 4 6 -0.07 0.01 0.00 -0.02 0.03 0.10 0.03 0.00 -0.04 5 6 0.00 0.00 0.03 -0.01 -0.09 0.00 -0.04 0.04 0.00 6 6 0.07 -0.01 0.00 -0.02 0.03 -0.10 0.03 0.00 0.04 7 1 -0.20 -0.15 0.19 -0.20 0.31 0.15 -0.13 0.23 0.07 8 1 0.00 0.00 -0.19 0.07 -0.35 0.00 0.02 -0.45 0.00 9 1 0.00 0.00 -0.19 -0.07 0.35 0.00 0.02 -0.45 0.00 10 1 0.03 -0.22 -0.29 -0.01 -0.06 0.10 -0.01 -0.25 -0.07 11 1 -0.20 -0.15 0.19 0.20 -0.31 -0.15 -0.13 0.23 0.07 12 1 0.03 -0.22 -0.29 0.01 0.06 -0.10 -0.01 -0.25 -0.07 13 1 0.20 0.15 0.19 -0.20 0.31 -0.15 -0.13 0.23 -0.07 14 1 -0.03 0.22 -0.29 0.01 0.06 0.10 -0.01 -0.25 0.07 15 1 -0.03 0.22 -0.29 -0.01 -0.06 -0.10 -0.01 -0.25 0.07 16 1 0.20 0.15 0.19 0.20 -0.31 0.15 -0.13 0.23 -0.07 16 17 18 BG BU AG Frequencies -- 1001.2885 1036.5408 1053.7206 Red. masses -- 1.0382 1.6619 1.2762 Frc consts -- 0.6132 1.0520 0.8348 IR Inten -- 0.0000 0.2686 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 -0.03 -0.11 0.00 0.02 0.07 2 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.03 -0.01 0.00 3 6 -0.02 0.00 0.01 0.01 -0.03 0.11 0.00 0.02 -0.07 4 6 0.02 0.00 -0.01 0.01 -0.03 0.11 0.00 -0.02 0.07 5 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 6 6 -0.02 0.00 -0.01 0.01 -0.03 -0.11 0.00 -0.02 -0.07 7 1 -0.14 -0.23 0.16 0.20 0.29 -0.30 -0.14 -0.35 0.24 8 1 0.00 0.00 -0.28 -0.04 -0.15 0.00 0.02 0.10 0.00 9 1 0.00 0.00 0.28 -0.04 -0.15 0.00 -0.02 -0.10 0.00 10 1 -0.04 -0.24 0.23 0.03 0.07 0.04 0.03 0.19 0.01 11 1 0.14 0.23 -0.16 0.20 0.29 -0.30 0.14 0.35 -0.24 12 1 0.04 0.24 -0.23 0.03 0.07 0.04 -0.03 -0.19 -0.01 13 1 0.14 0.23 0.16 0.20 0.29 0.30 -0.14 -0.35 -0.24 14 1 -0.04 -0.24 -0.23 0.03 0.07 -0.04 -0.03 -0.19 0.01 15 1 0.04 0.24 0.23 0.03 0.07 -0.04 0.03 0.19 -0.01 16 1 -0.14 -0.23 -0.16 0.20 0.29 0.30 0.14 0.35 0.24 19 20 21 AU BG AG Frequencies -- 1055.5665 1127.3440 1127.8766 Red. masses -- 1.0472 1.2300 1.2071 Frc consts -- 0.6875 0.9211 0.9047 IR Inten -- 1.5629 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 0.07 -0.02 0.05 0.01 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 3 6 0.02 -0.02 0.01 0.00 -0.07 -0.02 0.05 0.01 0.03 4 6 0.02 -0.02 0.01 0.00 0.07 0.02 -0.05 -0.01 -0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 0.00 0.00 6 6 -0.02 0.02 0.01 0.00 -0.07 0.02 -0.05 -0.01 0.03 7 1 -0.07 -0.19 0.09 -0.01 -0.36 0.08 0.03 0.07 -0.04 8 1 0.00 0.00 -0.16 0.00 0.00 0.03 -0.01 -0.27 0.00 9 1 0.00 0.00 -0.16 0.00 0.00 -0.03 0.01 0.27 0.00 10 1 0.02 0.41 -0.12 0.04 0.33 -0.06 0.00 0.45 0.02 11 1 -0.07 -0.19 0.09 0.01 0.36 -0.08 -0.03 -0.07 0.04 12 1 0.02 0.41 -0.12 -0.04 -0.33 0.06 0.00 -0.45 -0.02 13 1 0.07 0.19 0.09 0.01 0.36 0.08 0.03 0.07 0.04 14 1 -0.02 -0.41 -0.12 0.04 0.33 0.06 0.00 -0.45 0.02 15 1 -0.02 -0.41 -0.12 -0.04 -0.33 -0.06 0.00 0.45 -0.02 16 1 0.07 0.19 0.09 -0.01 -0.36 -0.08 -0.03 -0.07 -0.04 22 23 24 BU AU AG Frequencies -- 1159.8905 1259.2654 1271.2892 Red. masses -- 1.3769 1.4149 1.8662 Frc consts -- 1.0914 1.3219 1.7770 IR Inten -- 0.5177 1.5039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.06 0.05 -0.02 -0.04 0.08 0.01 -0.01 2 6 0.01 -0.03 0.00 0.00 0.00 0.09 -0.16 -0.04 0.00 3 6 -0.01 0.07 0.06 -0.05 0.02 -0.04 0.08 0.01 0.01 4 6 -0.01 0.07 0.06 -0.05 0.02 -0.04 -0.08 -0.01 -0.01 5 6 0.01 -0.03 0.00 0.00 0.00 0.09 0.16 0.04 0.00 6 6 -0.01 0.07 -0.06 0.05 -0.02 -0.04 -0.08 -0.01 0.01 7 1 0.10 -0.22 -0.06 0.05 0.08 -0.08 -0.06 -0.11 0.08 8 1 0.01 -0.04 0.00 0.00 0.00 0.54 -0.17 0.01 0.00 9 1 0.01 -0.04 0.00 0.00 0.00 0.54 0.17 -0.01 0.00 10 1 -0.05 -0.41 0.12 0.07 0.17 -0.21 -0.08 -0.19 0.39 11 1 0.10 -0.22 -0.06 0.05 0.08 -0.08 0.06 0.11 -0.08 12 1 -0.05 -0.41 0.12 0.07 0.17 -0.21 0.08 0.19 -0.39 13 1 0.10 -0.22 0.06 -0.05 -0.08 -0.08 -0.06 -0.11 -0.08 14 1 -0.05 -0.41 -0.12 -0.07 -0.17 -0.21 0.08 0.19 0.39 15 1 -0.05 -0.41 -0.12 -0.07 -0.17 -0.21 -0.08 -0.19 -0.39 16 1 0.10 -0.22 0.06 -0.05 -0.08 -0.08 0.06 0.11 0.08 25 26 27 BG BU AU Frequencies -- 1296.5597 1301.1368 1439.3157 Red. masses -- 1.2909 2.0186 1.4151 Frc consts -- 1.2786 2.0135 1.7272 IR Inten -- 0.0000 1.6712 0.5714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 2 6 0.00 0.00 -0.06 0.16 0.04 0.00 0.00 0.00 0.13 3 6 0.05 0.01 0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 4 6 -0.05 -0.01 -0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 5 6 0.00 0.00 0.06 0.16 0.04 0.00 0.00 0.00 0.13 6 6 0.05 0.01 -0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 7 1 -0.04 0.06 0.02 0.02 0.23 -0.07 0.26 0.04 -0.20 8 1 0.00 0.00 -0.61 0.17 0.00 0.00 0.00 0.00 -0.46 9 1 0.00 0.00 0.61 0.17 0.00 0.00 0.00 0.00 -0.46 10 1 0.06 0.08 -0.20 -0.07 -0.07 0.38 -0.03 -0.02 -0.17 11 1 0.04 -0.06 -0.02 0.02 0.23 -0.07 0.26 0.04 -0.20 12 1 -0.06 -0.08 0.20 -0.07 -0.07 0.38 -0.03 -0.02 -0.17 13 1 0.04 -0.06 0.02 0.02 0.23 0.07 -0.26 -0.04 -0.20 14 1 0.06 0.08 0.20 -0.07 -0.07 -0.38 0.03 0.02 -0.17 15 1 -0.06 -0.08 -0.20 -0.07 -0.07 -0.38 0.03 0.02 -0.17 16 1 -0.04 0.06 -0.02 0.02 0.23 0.07 -0.26 -0.04 -0.20 28 29 30 BG BU AG Frequencies -- 1472.8695 1549.7341 1550.6295 Red. masses -- 1.2323 1.2586 1.2356 Frc consts -- 1.5751 1.7809 1.7504 IR Inten -- 0.0000 7.3430 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.04 0.00 -0.06 0.04 0.00 -0.06 2 6 0.00 0.00 -0.09 -0.03 -0.02 0.00 -0.03 -0.02 0.00 3 6 -0.02 0.02 0.00 0.04 0.00 0.06 0.04 0.00 0.06 4 6 0.02 -0.02 0.00 0.04 0.00 0.06 -0.04 0.00 -0.06 5 6 0.00 0.00 0.09 -0.03 -0.02 0.00 0.03 0.02 0.00 6 6 -0.02 0.02 0.00 0.04 0.00 -0.06 -0.04 0.00 0.06 7 1 -0.31 0.02 0.19 -0.33 0.01 0.15 -0.33 0.04 0.15 8 1 0.00 0.00 0.26 -0.04 0.00 0.00 -0.04 -0.01 0.00 9 1 0.00 0.00 -0.26 -0.04 0.00 0.00 0.04 0.01 0.00 10 1 -0.04 -0.10 -0.26 0.07 0.07 0.32 -0.07 -0.07 -0.32 11 1 0.31 -0.02 -0.19 -0.33 0.01 0.15 0.33 -0.04 -0.15 12 1 0.04 0.10 0.26 0.07 0.07 0.32 0.07 0.07 0.32 13 1 0.31 -0.02 0.19 -0.33 0.01 -0.15 -0.33 0.04 -0.15 14 1 -0.04 -0.10 0.26 0.07 0.07 -0.32 0.07 0.07 -0.32 15 1 0.04 0.10 -0.26 0.07 0.07 -0.32 -0.07 -0.07 0.32 16 1 -0.31 0.02 -0.19 -0.33 0.01 -0.15 0.33 -0.04 0.15 31 32 33 AU BG BG Frequencies -- 1556.3910 1609.0049 3127.0580 Red. masses -- 1.6022 2.8979 1.0584 Frc consts -- 2.2866 4.4203 6.0979 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.08 -0.04 -0.02 0.13 -0.01 0.01 0.03 2 6 0.00 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 3 6 0.03 -0.01 0.08 0.04 0.02 0.13 0.01 -0.01 0.03 4 6 0.03 -0.01 0.08 -0.04 -0.02 -0.13 -0.01 0.01 -0.03 5 6 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 6 6 -0.03 0.01 0.08 0.04 0.02 -0.13 0.01 -0.01 -0.03 7 1 0.27 -0.08 -0.07 0.22 -0.02 -0.01 -0.18 -0.07 -0.30 8 1 0.00 0.00 0.21 0.00 0.00 0.32 0.00 0.00 0.00 9 1 0.00 0.00 0.21 0.00 0.00 -0.32 0.00 0.00 0.00 10 1 -0.07 -0.09 -0.34 0.08 0.02 0.31 -0.34 0.04 0.02 11 1 0.27 -0.08 -0.07 -0.22 0.02 0.01 0.18 0.07 0.30 12 1 -0.07 -0.09 -0.34 -0.08 -0.02 -0.31 0.34 -0.04 -0.02 13 1 -0.27 0.08 -0.07 -0.22 0.02 -0.01 0.18 0.07 -0.30 14 1 0.07 0.09 -0.34 0.08 0.02 -0.31 -0.34 0.04 -0.02 15 1 0.07 0.09 -0.34 -0.08 -0.02 0.31 0.34 -0.04 0.02 16 1 -0.27 0.08 -0.07 0.22 -0.02 0.01 -0.18 -0.07 0.30 34 35 36 BU AU AG Frequencies -- 3128.0598 3131.2807 3131.8060 Red. masses -- 1.0587 1.0574 1.0604 Frc consts -- 6.1033 6.1082 6.1276 IR Inten -- 25.2807 53.0348 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 -0.01 -0.03 0.01 -0.01 -0.03 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.01 -0.01 0.03 -0.02 0.01 -0.03 0.01 -0.01 0.03 4 6 0.01 -0.01 0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.03 5 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 6 6 0.01 -0.01 -0.03 0.02 -0.01 -0.03 -0.01 0.01 0.03 7 1 0.18 0.07 0.31 0.18 0.07 0.29 0.17 0.07 0.29 8 1 -0.22 -0.03 0.00 0.00 0.00 0.00 -0.30 -0.03 0.00 9 1 -0.22 -0.03 0.00 0.00 0.00 0.00 0.30 0.03 0.00 10 1 -0.30 0.03 0.01 -0.35 0.04 0.02 0.28 -0.03 -0.01 11 1 0.18 0.07 0.31 0.18 0.07 0.29 -0.17 -0.07 -0.29 12 1 -0.30 0.03 0.01 -0.35 0.04 0.02 -0.28 0.03 0.01 13 1 0.18 0.07 -0.31 -0.18 -0.07 0.29 0.17 0.07 -0.29 14 1 -0.30 0.03 -0.01 0.35 -0.04 0.02 -0.28 0.03 -0.01 15 1 -0.30 0.03 -0.01 0.35 -0.04 0.02 0.28 -0.03 0.01 16 1 0.18 0.07 -0.31 -0.18 -0.07 0.29 -0.17 -0.07 0.29 37 38 39 BU AG AU Frequencies -- 3142.7702 3144.0301 3195.3396 Red. masses -- 1.0884 1.0859 1.1148 Frc consts -- 6.3341 6.3243 6.7062 IR Inten -- 21.8148 0.0000 11.1953 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.06 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 4 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 5 6 -0.06 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 7 1 0.02 0.01 0.03 0.04 0.02 0.07 0.17 0.07 0.30 8 1 0.64 0.07 0.00 0.61 0.07 0.00 0.00 0.00 0.00 9 1 0.64 0.07 0.00 -0.61 -0.07 0.00 0.00 0.00 0.00 10 1 -0.19 0.02 0.01 0.23 -0.03 -0.02 0.34 -0.04 -0.03 11 1 0.02 0.01 0.03 -0.04 -0.02 -0.07 0.17 0.07 0.30 12 1 -0.19 0.02 0.01 -0.23 0.03 0.02 0.34 -0.04 -0.03 13 1 0.02 0.01 -0.03 0.04 0.02 -0.07 -0.17 -0.07 0.30 14 1 -0.19 0.02 -0.01 -0.23 0.03 -0.02 -0.34 0.04 -0.03 15 1 -0.19 0.02 -0.01 0.23 -0.03 0.02 -0.34 0.04 -0.03 16 1 0.02 0.01 -0.03 -0.04 -0.02 0.07 -0.17 -0.07 0.30 40 41 42 AG BG BU Frequencies -- 3198.6797 3199.5067 3201.7417 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7174 6.7181 6.7161 IR Inten -- 0.0000 0.0000 62.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 -0.16 -0.07 -0.30 -0.16 -0.07 -0.29 -0.16 -0.07 -0.28 8 1 -0.16 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 9 1 0.16 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 10 1 0.34 -0.04 -0.03 0.36 -0.05 -0.03 -0.35 0.04 0.03 11 1 0.16 0.07 0.30 0.16 0.07 0.29 -0.16 -0.07 -0.28 12 1 -0.34 0.04 0.03 -0.36 0.05 0.03 -0.35 0.04 0.03 13 1 -0.16 -0.07 0.30 0.16 0.07 -0.29 -0.16 -0.07 0.28 14 1 -0.34 0.04 -0.03 0.36 -0.05 0.03 -0.35 0.04 -0.03 15 1 0.34 -0.04 0.03 -0.36 0.05 -0.03 -0.35 0.04 -0.03 16 1 0.16 0.07 -0.30 -0.16 -0.07 0.29 -0.16 -0.07 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.70774 443.18137 733.71816 X 0.24492 0.00000 0.96954 Y 0.96954 0.00000 -0.24492 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21669 0.19544 0.11805 Rotational constants (GHZ): 4.51515 4.07224 2.45972 1 imaginary frequencies ignored. Zero-point vibrational energy 372837.7 (Joules/Mol) 89.11035 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 282.19 376.90 534.61 557.36 631.56 (Kelvin) 703.41 742.18 1123.92 1138.15 1192.36 1271.88 1353.53 1422.50 1424.05 1440.63 1491.35 1516.07 1518.72 1621.99 1622.76 1668.82 1811.80 1829.10 1865.46 1872.04 2070.85 2119.13 2229.72 2231.01 2239.30 2315.00 4499.13 4500.57 4505.21 4505.96 4521.74 4523.55 4597.38 4602.18 4603.37 4606.59 Zero-point correction= 0.142006 (Hartree/Particle) Thermal correction to Energy= 0.147938 Thermal correction to Enthalpy= 0.148882 Thermal correction to Gibbs Free Energy= 0.113766 Sum of electronic and zero-point Energies= -234.414920 Sum of electronic and thermal Energies= -234.408989 Sum of electronic and thermal Enthalpies= -234.408044 Sum of electronic and thermal Free Energies= -234.443160 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.832 23.298 73.907 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.055 17.337 9.789 Vibration 1 0.636 1.845 2.169 Vibration 2 0.669 1.742 1.649 Vibration 3 0.743 1.531 1.073 Vibration 4 0.756 1.497 1.010 Vibration 5 0.799 1.385 0.830 Vibration 6 0.845 1.275 0.686 Vibration 7 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.469202D-52 -52.328640 -120.491146 Total V=0 0.976396D+13 12.989626 29.909719 Vib (Bot) 0.248782D-64 -64.604180 -148.756623 Vib (Bot) 1 0.101812D+01 0.007798 0.017955 Vib (Bot) 2 0.740734D+00 -0.130337 -0.300113 Vib (Bot) 3 0.489447D+00 -0.310295 -0.714480 Vib (Bot) 4 0.464307D+00 -0.333194 -0.767209 Vib (Bot) 5 0.394148D+00 -0.404341 -0.931030 Vib (Bot) 6 0.339469D+00 -0.469200 -1.080374 Vib (Bot) 7 0.314105D+00 -0.502926 -1.158029 Vib (V=0) 0.517709D+01 0.714086 1.644243 Vib (V=0) 1 0.163427D+01 0.213323 0.491195 Vib (V=0) 2 0.139369D+01 0.144167 0.331957 Vib (V=0) 3 0.119968D+01 0.079067 0.182058 Vib (V=0) 4 0.118234D+01 0.072741 0.167491 Vib (V=0) 5 0.113667D+01 0.055636 0.128106 Vib (V=0) 6 0.110435D+01 0.043107 0.099257 Vib (V=0) 7 0.109048D+01 0.037616 0.086614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645272D+05 4.809743 11.074843 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012136 0.000010557 -0.000007427 2 6 -0.000010196 -0.000065067 0.000000000 3 6 0.000012136 0.000010557 0.000007427 4 6 -0.000012136 -0.000010557 -0.000007427 5 6 0.000010196 0.000065067 0.000000000 6 6 -0.000012136 -0.000010557 0.000007427 7 1 -0.000004187 -0.000004453 -0.000004597 8 1 -0.000007567 0.000027464 0.000000000 9 1 0.000007567 -0.000027464 0.000000000 10 1 -0.000006736 -0.000000418 0.000003620 11 1 0.000004187 0.000004453 0.000004597 12 1 0.000006736 0.000000418 -0.000003620 13 1 -0.000004187 -0.000004453 0.000004597 14 1 0.000006736 0.000000418 0.000003620 15 1 -0.000006736 -0.000000418 -0.000003620 16 1 0.000004187 0.000004453 -0.000004597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065067 RMS 0.000015826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014780 RMS 0.000006347 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15663 0.00645 0.00678 0.00784 0.01247 Eigenvalues --- 0.01312 0.02038 0.02184 0.02241 0.02419 Eigenvalues --- 0.02431 0.03072 0.03176 0.04295 0.04542 Eigenvalues --- 0.05018 0.06207 0.06881 0.07108 0.07142 Eigenvalues --- 0.07721 0.07736 0.07916 0.11770 0.12646 Eigenvalues --- 0.14088 0.14955 0.25022 0.34925 0.34988 Eigenvalues --- 0.35048 0.35115 0.35245 0.35328 0.35506 Eigenvalues --- 0.35607 0.35607 0.35732 0.40869 0.41722 Eigenvalues --- 0.43054 0.52624 Eigenvalue 1 is -1.57D-01 should be greater than 0.000000 Eigenvector: A1 A16 A25 A10 R13 1 -0.25745 -0.25745 0.25745 0.25745 0.21361 R5 R1 R10 A2 A20 1 0.21361 -0.21361 -0.21361 0.16304 0.16304 Angle between quadratic step and forces= 52.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016080 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.16D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66018 -0.00001 0.00000 -0.00007 -0.00007 2.66011 R2 5.91761 -0.00001 0.00000 0.00004 0.00004 5.91765 R3 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R4 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R5 2.66018 -0.00001 0.00000 -0.00007 -0.00007 2.66011 R6 2.06082 0.00000 0.00000 -0.00002 -0.00002 2.06079 R7 5.91761 -0.00001 0.00000 0.00004 0.00004 5.91765 R8 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R9 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R10 2.66018 -0.00001 0.00000 -0.00007 -0.00007 2.66011 R11 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R12 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R13 2.66018 -0.00001 0.00000 -0.00007 -0.00007 2.66011 R14 2.06082 0.00000 0.00000 -0.00002 -0.00002 2.06079 R15 2.05719 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R16 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 A1 1.01775 0.00000 0.00000 -0.00004 -0.00004 1.01771 A2 2.06366 0.00000 0.00000 0.00005 0.00005 2.06370 A3 2.05874 0.00000 0.00000 0.00000 0.00000 2.05873 A4 2.49233 0.00000 0.00000 0.00004 0.00004 2.49237 A5 1.71445 0.00000 0.00000 -0.00009 -0.00009 1.71436 A6 1.96297 0.00000 0.00000 0.00002 0.00002 1.96299 A7 2.09291 0.00001 0.00000 0.00007 0.00007 2.09298 A8 2.05311 0.00000 0.00000 0.00012 0.00012 2.05323 A9 2.05311 0.00000 0.00000 0.00012 0.00012 2.05323 A10 1.01775 0.00000 0.00000 -0.00004 -0.00004 1.01771 A11 2.06366 0.00000 0.00000 0.00005 0.00005 2.06370 A12 2.05874 0.00000 0.00000 0.00000 0.00000 2.05873 A13 2.49233 0.00000 0.00000 0.00004 0.00004 2.49237 A14 1.71445 0.00000 0.00000 -0.00009 -0.00009 1.71436 A15 1.96297 0.00000 0.00000 0.00002 0.00002 1.96299 A16 1.01775 0.00000 0.00000 -0.00004 -0.00004 1.01771 A17 1.71445 0.00000 0.00000 -0.00009 -0.00009 1.71436 A18 2.49233 0.00000 0.00000 0.00004 0.00004 2.49237 A19 2.05874 0.00000 0.00000 0.00000 0.00000 2.05873 A20 2.06366 0.00000 0.00000 0.00005 0.00005 2.06370 A21 1.96297 0.00000 0.00000 0.00002 0.00002 1.96299 A22 2.09291 0.00001 0.00000 0.00007 0.00007 2.09298 A23 2.05311 0.00000 0.00000 0.00012 0.00012 2.05323 A24 2.05311 0.00000 0.00000 0.00012 0.00012 2.05323 A25 1.01775 0.00000 0.00000 -0.00004 -0.00004 1.01771 A26 1.71445 0.00000 0.00000 -0.00009 -0.00009 1.71436 A27 2.49233 0.00000 0.00000 0.00004 0.00004 2.49237 A28 2.05874 0.00000 0.00000 0.00000 0.00000 2.05873 A29 2.06366 0.00000 0.00000 0.00005 0.00005 2.06370 A30 1.96297 0.00000 0.00000 0.00002 0.00002 1.96299 D1 0.70818 0.00000 0.00000 0.00007 0.00007 0.70825 D2 -1.99464 -0.00001 0.00000 -0.00073 -0.00073 -1.99537 D3 3.09876 0.00000 0.00000 0.00010 0.00010 3.09886 D4 0.39594 -0.00001 0.00000 -0.00070 -0.00070 0.39523 D5 -0.72502 0.00001 0.00000 0.00020 0.00020 -0.72481 D6 2.85534 -0.00001 0.00000 -0.00059 -0.00059 2.85475 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.08448 0.00000 0.00000 -0.00006 -0.00006 1.08442 D9 -1.46418 0.00000 0.00000 0.00002 0.00002 -1.46417 D10 1.46418 0.00000 0.00000 -0.00002 -0.00002 1.46417 D11 -0.59294 0.00000 0.00000 -0.00007 -0.00007 -0.59301 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.08448 0.00000 0.00000 0.00006 0.00006 -1.08442 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.59294 0.00000 0.00000 0.00007 0.00007 0.59301 D16 -0.70818 0.00000 0.00000 -0.00007 -0.00007 -0.70825 D17 -3.09876 0.00000 0.00000 -0.00010 -0.00010 -3.09886 D18 0.72502 -0.00001 0.00000 -0.00020 -0.00020 0.72481 D19 1.99464 0.00001 0.00000 0.00073 0.00073 1.99537 D20 -0.39594 0.00001 0.00000 0.00070 0.00070 -0.39523 D21 -2.85534 0.00001 0.00000 0.00059 0.00059 -2.85475 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.08448 0.00000 0.00000 0.00006 0.00006 -1.08442 D24 1.46418 0.00000 0.00000 -0.00002 -0.00002 1.46417 D25 -1.46418 0.00000 0.00000 0.00002 0.00002 -1.46417 D26 0.59294 0.00000 0.00000 0.00007 0.00007 0.59301 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.08448 0.00000 0.00000 -0.00006 -0.00006 1.08442 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.59294 0.00000 0.00000 -0.00007 -0.00007 -0.59301 D31 0.70818 0.00000 0.00000 0.00007 0.00007 0.70825 D32 -1.99464 -0.00001 0.00000 -0.00073 -0.00073 -1.99537 D33 -0.72502 0.00001 0.00000 0.00020 0.00020 -0.72481 D34 2.85534 -0.00001 0.00000 -0.00059 -0.00059 2.85475 D35 3.09876 0.00000 0.00000 0.00010 0.00010 3.09886 D36 0.39594 -0.00001 0.00000 -0.00070 -0.00070 0.39523 D37 -0.70818 0.00000 0.00000 -0.00007 -0.00007 -0.70825 D38 0.72502 -0.00001 0.00000 -0.00020 -0.00020 0.72481 D39 -3.09876 0.00000 0.00000 -0.00010 -0.00010 -3.09886 D40 1.99464 0.00001 0.00000 0.00073 0.00073 1.99537 D41 -2.85534 0.00001 0.00000 0.00059 0.00059 -2.85475 D42 -0.39594 0.00001 0.00000 0.00070 0.00070 -0.39523 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-4.409191D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1315 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0886 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1315 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0899 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4077 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0886 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0899 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4077 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0886 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 58.3129 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.2388 -DE/DX = 0.0 ! ! A3 A(2,1,12) 117.9569 -DE/DX = 0.0 ! ! A4 A(6,1,7) 142.8001 -DE/DX = 0.0 ! ! A5 A(6,1,12) 98.2308 -DE/DX = 0.0 ! ! A6 A(7,1,12) 112.4699 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9148 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.6348 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.6348 -DE/DX = 0.0 ! ! A10 A(2,3,4) 58.3129 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.2388 -DE/DX = 0.0 ! ! A12 A(2,3,14) 117.9569 -DE/DX = 0.0 ! ! A13 A(4,3,13) 142.8001 -DE/DX = 0.0 ! ! A14 A(4,3,14) 98.2308 -DE/DX = 0.0 ! ! A15 A(13,3,14) 112.4699 -DE/DX = 0.0 ! ! A16 A(3,4,5) 58.3129 -DE/DX = 0.0 ! ! A17 A(3,4,15) 98.2308 -DE/DX = 0.0 ! ! A18 A(3,4,16) 142.8001 -DE/DX = 0.0 ! ! A19 A(5,4,15) 117.9569 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.2388 -DE/DX = 0.0 ! ! A21 A(15,4,16) 112.4699 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.9148 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.6348 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.6348 -DE/DX = 0.0 ! ! A25 A(1,6,5) 58.3129 -DE/DX = 0.0 ! ! A26 A(1,6,10) 98.2308 -DE/DX = 0.0 ! ! A27 A(1,6,11) 142.8001 -DE/DX = 0.0 ! ! A28 A(5,6,10) 117.9569 -DE/DX = 0.0 ! ! A29 A(5,6,11) 118.2388 -DE/DX = 0.0 ! ! A30 A(10,6,11) 112.4699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 40.576 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -114.2846 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.5461 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 22.6855 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -41.5404 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 163.599 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 62.1358 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -83.8915 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 83.8915 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -33.9727 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -62.1358 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 33.9727 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -40.576 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.5461 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 41.5404 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 114.2846 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -22.6855 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -163.599 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -62.1358 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 83.8915 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -83.8915 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 33.9727 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 62.1358 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -33.9727 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 40.576 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -114.2846 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -41.5404 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 163.599 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.5461 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 22.6855 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -40.576 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 41.5404 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.5461 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 114.2846 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -163.599 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -22.6855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C6H10|XW6613|27-No v-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.0030816663,0.9831333116,1.21858 69177|C,0.6253562207,1.3139834715,0.|C,0.0030816663,0.9831333116,-1.21 85869177|C,-0.0030816663,-0.9831333116,1.2185869177|C,-0.6253562207,-1 .3139834715,0.|C,-0.0030816663,-0.9831333116,-1.2185869177|H,0.5276635 397,1.215480733,2.145276114|H,1.7101349013,1.4258979143,0.|H,-1.710134 9013,-1.4258979143,0.|H,1.0719849214,-1.133735818,-1.3000473035|H,-0.5 276635397,-1.215480733,-2.145276114|H,-1.0719849214,1.133735818,1.3000 473035|H,0.5276635397,1.215480733,-2.145276114|H,-1.0719849214,1.13373 5818,-1.3000473035|H,1.0719849214,-1.133735818,1.3000473035|H,-0.52766 35397,-1.215480733,2.145276114||Version=EM64W-G09RevD.01|State=1-AG|HF =-234.5569263|RMSD=3.061e-010|RMSF=1.583e-005|ZeroPoint=0.1420064|Ther mal=0.1479377|Dipole=0.,0.,0.|DipoleDeriv=0.1113164,-0.0518924,-0.0638 66,0.0736769,0.2161193,0.0655572,0.0977566,0.116438,0.0523281,0.100993 8,0.0826621,0.,-0.1887174,-0.7253555,0.,0.,0.,0.0236725,0.1113164,-0.0 518924,0.063866,0.0736769,0.2161193,-0.0655572,-0.0977566,-0.116438,0. 0523281,0.1113164,-0.0518924,0.063866,0.0736769,0.2161193,-0.0655572,- 0.0977566,-0.116438,0.0523281,0.1009938,0.0826621,0.,-0.1887174,-0.725 3555,0.,0.,0.,0.0236725,0.1113164,-0.0518924,-0.063866,0.0736769,0.216 1193,0.0655572,0.0977566,0.116438,0.0523281,0.0138465,-0.0071868,-0.06 09129,0.0005564,0.0630481,-0.1107917,-0.0484706,-0.0474039,-0.0823099, -0.1439872,-0.0633589,0.,0.0337674,0.1597601,0.,0.,0.,0.0123273,-0.143 9872,-0.0633589,0.,0.0337674,0.1597601,0.,0.,0.,0.0123273,-0.1036662,0 .0494276,0.0386285,0.0032417,0.0036303,-0.0206485,-0.0198919,-0.024721 1,0.0119819,0.0138465,-0.0071868,-0.0609129,0.0005564,0.0630481,-0.110 7917,-0.0484706,-0.0474039,-0.0823099,-0.1036662,0.0494276,0.0386285,0 .0032417,0.0036303,-0.0206485,-0.0198919,-0.0247211,0.0119819,0.013846 5,-0.0071868,0.0609129,0.0005564,0.0630481,0.1107917,0.0484706,0.04740 39,-0.0823099,-0.1036662,0.0494276,-0.0386285,0.0032417,0.0036303,0.02 06485,0.0198919,0.0247211,0.011982,-0.1036662,0.0494276,-0.0386285,0.0 032417,0.0036303,0.0206485,0.0198919,0.0247211,0.0119819,0.0138465,-0. 0071868,0.0609129,0.0005564,0.0630481,0.1107917,0.0484706,0.0474039,-0 .0823099|Polar=57.6151734,10.172406,68.5197207,0.,0.,75.8737327|PG=C02 H [SGH(C2H2),X(C4H8)]|NImag=1||0.64177778,0.00026615,0.07899949,-0.008 91851,0.04468406,0.67129850,-0.16222254,-0.02412776,0.10863267,0.65348 105,-0.02914198,-0.05216068,0.04776165,0.10620286,0.19385587,0.0867592 4,-0.00569716,-0.27488881,0.,0.,0.65239503,0.01934841,0.01746615,0.000 55766,-0.16222254,-0.02914198,-0.08675924,0.64177778,0.01746615,0.0449 9136,-0.02143071,-0.02412776,-0.05216068,0.00569716,0.00026615,0.07899 949,-0.00055766,0.02143071,-0.05239631,-0.10863267,-0.04776165,-0.2748 8880,0.00891851,-0.04468406,0.67129850,-0.02722611,0.02808375,-0.00956 601,-0.00340858,-0.01016777,0.02124758,-0.00532247,-0.01544603,-0.0070 3858,0.64177778,0.02808375,0.09218246,-0.04085591,-0.01116566,-0.02307 280,0.07504056,-0.01544603,-0.04296716,-0.02564457,0.00026615,0.078999 49,0.00956601,0.04085591,-0.04335431,-0.00618822,0.00314575,0.02606189 ,-0.00703858,-0.02564457,-0.01615999,0.00891851,-0.04468406,0.67129850 ,-0.00340858,-0.01116566,0.00618822,0.00461629,-0.00473021,0.,-0.00340 858,-0.01116565,-0.00618822,-0.16222254,-0.02412776,-0.10863267,0.6534 8105,-0.01016777,-0.02307280,-0.00314575,-0.00473021,-0.01334741,0.,-0 .01016777,-0.02307280,0.00314575,-0.02914198,-0.05216068,-0.04776165,0 .10620286,0.19385587,-0.02124758,-0.07504056,0.02606189,0.,0.,-0.06303 711,0.02124758,0.07504056,0.02606189,-0.08675924,0.00569716,-0.2748888 1,0.,0.,0.65239503,-0.00532247,-0.01544603,0.00703858,-0.00340858,-0.0 1016777,-0.02124758,-0.02722611,0.02808375,0.00956601,0.01934841,0.017 46615,-0.00055766,-0.16222254,-0.02914198,0.08675924,0.64177778,-0.015 44603,-0.04296716,0.02564457,-0.01116565,-0.02307280,-0.07504056,0.028 08375,0.09218246,0.04085591,0.01746615,0.04499136,0.02143071,-0.024127 76,-0.05216068,-0.00569716,0.00026615,0.07899949,0.00703858,0.02564457 ,-0.01615999,0.00618822,-0.00314575,0.02606189,-0.00956601,-0.04085591 ,-0.04335431,0.00055766,-0.02143071,-0.05239631,0.10863267,0.04776165, -0.27488880,-0.00891851,0.04468406,0.67129850,-0.12414441,-0.03057173, -0.11563587,0.00942722,0.00527574,0.01272978,-0.00042479,-0.00036931,0 .00290974,0.00103588,0.00254094,0.00198339,-0.00008048,0.00029586,-0.0 0120665,-0.00033089,-0.00124719,0.00052694,0.12452821,-0.02999905,-0.0 4224715,-0.05969230,0.00579215,0.00340682,0.01398935,-0.00321481,0.001 17635,0.00016867,-0.00799356,-0.01062019,-0.01288394,0.00163953,-0.001 97023,0.00256636,0.00037950,0.00235709,-0.00163908,0.03195085,0.048349 00,-0.11300697,-0.04865376,-0.25279809,-0.01669776,-0.00869570,-0.0188 1700,0.00427141,0.00242793,-0.00384436,-0.00001576,0.00098319,0.000718 67,0.00027711,-0.00051145,-0.00009113,0.00005544,0.00041588,0.00060732 ,0.12343429,0.05348454,0.26996260,-0.01268439,-0.00012258,-0.00122749, -0.32309805,-0.03460671,0.,-0.01268439,-0.00012258,0.00122749,-0.00024 268,0.00066853,0.00011076,0.00032527,0.00025878,0.,-0.00024268,0.00066 853,-0.00011076,0.00115432,0.00072357,0.00016162,0.34506461,-0.0071441 4,0.00205314,-0.00009553,-0.02345596,-0.03489893,0.,-0.00714414,0.0020 5314,0.00009553,-0.00023599,0.00040631,-0.00004175,-0.00054224,0.00083 066,0.,-0.00023599,0.00040631,0.00004175,0.00066253,-0.00397674,0.0003 6743,0.03673754,0.02703057,0.03026481,0.00057393,0.00156702,0.,0.,-0.0 5761398,-0.03026481,-0.00057393,0.00156702,0.00005758,0.00019982,0.000 28698,0.,0.,-0.00048513,-0.00005758,-0.00019982,0.00028698,-0.00042661 ,-0.00053826,0.00127138,0.,0.,0.06014034,-0.00024268,0.00066853,-0.000 11076,0.00032527,0.00025878,0.,-0.00024268,0.00066853,0.00011076,-0.01 268439,-0.00012258,0.00122749,-0.32309805,-0.03460671,0.,-0.01268439,- 0.00012258,-0.00122749,0.00019848,-0.00010334,0.00000881,0.00005381,0. 00007072,0.,0.34506461,-0.00023599,0.00040631,0.00004175,-0.00054224,0 .00083066,0.,-0.00023599,0.00040631,-0.00004175,-0.00714414,0.00205314 ,0.00009553,-0.02345596,-0.03489893,0.,-0.00714414,0.00205314,-0.00009 553,-0.00001908,0.00003411,0.00001483,0.00007072,-0.00051196,0.,0.0367 3754,0.02703057,-0.00005758,-0.00019982,0.00028698,0.,0.,-0.00048513,0 .00005758,0.00019982,0.00028698,-0.03026481,-0.00057393,0.00156702,0., 0.,-0.05761398,0.03026481,0.00057393,0.00156702,0.00012545,0.00017119, 0.00002857,0.,0.,-0.00004797,0.,0.,0.06014034,0.00012988,-0.00042544,0 .00018605,0.00155457,-0.00082652,-0.00035636,0.00082639,-0.00051240,0. 00002285,0.00084827,-0.00051616,-0.00109806,-0.01293247,0.00100231,0.0 0042565,-0.32795975,0.03547872,0.01614644,-0.00003193,0.00004092,-0.00 004007,0.00016923,0.00045326,0.00006932,0.00023223,-0.00012160,0.00245 447,0.34798403,0.00104601,0.00472259,-0.00325744,0.00269397,0.00054348 ,0.00797146,0.01285056,-0.02059268,-0.00601215,-0.00157336,-0.00748642 ,-0.00396247,-0.01356946,0.00003331,0.01045169,0.04482458,-0.02774170, -0.01070519,0.00017568,-0.00038506,-0.00002175,-0.00044457,-0.00007131 ,-0.00028018,-0.00195178,0.00532932,0.00268924,-0.03664997,0.04514705, -0.00001679,0.00006734,0.00017011,0.00129618,-0.00213072,0.00036348,-0 .00035085,-0.00157330,-0.00059199,0.00074412,0.00056526,0.00132401,0.0 2862882,-0.00370788,0.00174216,0.01476993,-0.00167801,-0.05800064,0.00 001526,0.00002976,-0.00004817,-0.00013319,0.00021749,0.00007481,0.0023 7509,0.00027542,-0.00422539,-0.02006969,0.00207353,0.05529883,-0.00033 089,-0.00124719,0.00052694,-0.00008048,0.00029586,-0.00120665,0.001035 88,0.00254094,0.00198339,-0.00042479,-0.00036931,0.00290974,0.00942722 ,0.00527574,0.01272978,-0.12414441,-0.03057173,-0.11563587,-0.00002865 ,-0.00000305,0.00001749,0.00019848,-0.00001908,0.00012545,0.00115432,0 .00066253,-0.00042661,-0.01215001,-0.00754967,-0.02604223,0.12452821,0 .00037950,0.00235709,-0.00163908,0.00163953,-0.00197023,0.00256636,-0. 00799356,-0.01062019,-0.01288394,-0.00321481,0.00117635,0.00016867,0.0 0579215,0.00340682,0.01398935,-0.02999905,-0.04224715,-0.05969230,-0.0 0000305,-0.00029144,0.00003774,-0.00010334,0.00003411,0.00017119,0.000 72357,-0.00397674,-0.00053826,0.00191726,0.00126432,0.00460410,0.03195 085,0.04834900,0.00005544,0.00041588,0.00060732,0.00027711,-0.00051145 ,-0.00009113,-0.00001576,0.00098319,0.00071867,0.00427141,0.00242793,- 0.00384436,-0.01669776,-0.00869570,-0.01881700,-0.11300697,-0.04865376 ,-0.25279809,0.00001749,0.00003774,-0.00000791,0.00000880,0.00001483,0 .00002857,0.00016162,0.00036743,0.00127138,0.00212833,0.00104642,0.003 88595,0.12343429,0.05348454,0.26996260,-0.32795975,0.03547872,0.016146 44,-0.01293247,0.00100231,0.00042565,0.00084827,-0.00051616,-0.0010980 6,0.00082639,-0.00051240,0.00002285,0.00155457,-0.00082652,-0.00035636 ,0.00012988,-0.00042544,0.00018605,-0.01215001,0.00191726,0.00212833,0 .00023223,-0.00012160,0.00245447,0.00016923,0.00045326,0.00006932,-0.0 0002219,-0.00003103,-0.00005526,-0.00003193,0.00004092,-0.00004007,0.3 4798403,0.04482458,-0.02774170,-0.01070519,-0.01356946,0.00003331,0.01 045169,-0.00157336,-0.00748642,-0.00396247,0.01285056,-0.02059268,-0.0 0601215,0.00269397,0.00054348,0.00797146,0.00104601,0.00472259,-0.0032 5744,-0.00754967,0.00126432,0.00104642,-0.00195178,0.00532932,0.002689 24,-0.00044457,-0.00007131,-0.00028018,-0.00003103,-0.00060233,0.00003 520,0.00017568,-0.00038506,-0.00002175,-0.03664997,0.04514705,0.014769 93,-0.00167801,-0.05800064,0.02862882,-0.00370788,0.00174216,0.0007441 2,0.00056526,0.00132401,-0.00035085,-0.00157330,-0.00059199,0.00129618 ,-0.00213072,0.00036348,-0.00001679,0.00006734,0.00017011,-0.02604223, 0.00460410,0.00388595,0.00237509,0.00027542,-0.00422539,-0.00013319,0. 00021749,0.00007481,-0.00005526,0.00003520,0.00001437,0.00001526,0.000 02976,-0.00004817,-0.02006969,0.00207353,0.05529883,-0.00042479,-0.000 36931,-0.00290974,0.00942722,0.00527574,-0.01272978,-0.12414441,-0.030 57173,0.11563587,-0.00033089,-0.00124719,-0.00052694,-0.00008048,0.000 29586,0.00120665,0.00103588,0.00254094,-0.00198339,0.00057109,-0.00033 610,-0.00086275,0.00115432,0.00066253,0.00042661,0.00019848,-0.0000190 8,-0.00012545,0.00026713,-0.00020205,-0.00019555,-0.00024933,-0.000440 48,-0.00002742,0.00025817,-0.00016293,-0.00048330,0.12452821,-0.003214 81,0.00117635,-0.00016867,0.00579215,0.00340682,-0.01398935,-0.0299990 5,-0.04224715,0.05969230,0.00037950,0.00235709,0.00163908,0.00163953,- 0.00197023,-0.00256636,-0.00799356,-0.01062019,0.01288394,-0.00033610, 0.00054079,-0.00036458,0.00072357,-0.00397674,0.00053826,-0.00010334,0 .00003411,-0.00017119,0.00029985,0.00138348,0.00044690,-0.00044048,0.0 0085561,-0.00022995,-0.00065324,0.00012323,0.00044577,0.03195085,0.048 34900,-0.00427141,-0.00242793,-0.00384436,0.01669776,0.00869570,-0.018 81700,0.11300697,0.04865376,-0.25279809,-0.00005544,-0.00041588,0.0006 0732,-0.00027711,0.00051145,-0.00009113,0.00001576,-0.00098319,0.00071 867,0.00086275,0.00036458,-0.00132263,-0.00016162,-0.00036743,0.001271 38,-0.00000880,-0.00001483,0.00002857,-0.00031837,0.00028314,0.0000020 3,0.00002742,0.00022995,0.00026386,0.00002213,0.00001763,0.00018892,-0 .12343429,-0.05348454,0.26996260,0.00084827,-0.00051616,0.00109806,-0. 01293247,0.00100231,-0.00042565,-0.32795975,0.03547872,-0.01614644,0.0 0012988,-0.00042544,-0.00018605,0.00155457,-0.00082652,0.00035636,0.00 082639,-0.00051240,-0.00002285,0.00025817,-0.00065324,-0.00002213,0.00 023223,-0.00012160,-0.00245447,0.00016923,0.00045326,-0.00006932,0.000 29629,-0.00038644,0.00025505,0.00026713,0.00029985,0.00031837,0.000530 16,0.00093048,-0.00073759,-0.01215001,0.00191726,-0.00212833,0.3479840 3,-0.00157336,-0.00748642,0.00396247,-0.01356946,0.00003331,-0.0104516 9,0.04482458,-0.02774170,0.01070519,0.00104601,0.00472259,0.00325744,0 .00269397,0.00054348,-0.00797146,0.01285056,-0.02059268,0.00601215,-0. 00016293,0.00012323,-0.00001763,-0.00195178,0.00532932,-0.00268924,-0. 00044457,-0.00007131,0.00028018,-0.00038644,-0.00273008,0.00012429,-0. 00020205,0.00138348,-0.00028314,0.00093048,0.00106280,0.00020485,-0.00 754967,0.00126432,-0.00104642,-0.03664997,0.04514705,-0.00074412,-0.00 056526,0.00132401,-0.02862882,0.00370788,0.00174216,-0.01476993,0.0016 7801,-0.05800064,0.00001679,-0.00006734,0.00017011,-0.00129618,0.00213 072,0.00036348,0.00035085,0.00157330,-0.00059199,0.00048330,-0.0004457 7,0.00018892,-0.00237509,-0.00027542,-0.00422539,0.00013319,-0.0002174 9,0.00007481,-0.00025505,-0.00012429,0.00009451,0.00019555,-0.00044690 ,0.00000203,0.00073759,-0.00020485,-0.00029299,0.02604223,-0.00460410, 0.00388595,0.02006969,-0.00207353,0.05529883,0.00082639,-0.00051240,-0 .00002285,0.00155457,-0.00082652,0.00035636,0.00012988,-0.00042544,-0. 00018605,-0.32795975,0.03547872,-0.01614644,-0.01293247,0.00100231,-0. 00042565,0.00084827,-0.00051616,0.00109806,0.00026713,0.00029985,0.000 31837,0.00016923,0.00045326,-0.00006932,0.00023223,-0.00012160,-0.0024 5447,0.00053016,0.00093048,-0.00073759,0.00025817,-0.00065324,-0.00002 213,0.00029629,-0.00038644,0.00025505,-0.00003193,0.00004092,0.0000400 7,-0.00002219,-0.00003103,0.00005526,0.34798403,0.01285056,-0.02059268 ,0.00601215,0.00269397,0.00054348,-0.00797146,0.00104601,0.00472259,0. 00325744,0.04482458,-0.02774170,0.01070519,-0.01356946,0.00003331,-0.0 1045169,-0.00157336,-0.00748642,0.00396247,-0.00020205,0.00138348,-0.0 0028314,-0.00044457,-0.00007131,0.00028018,-0.00195178,0.00532932,-0.0 0268924,0.00093048,0.00106280,0.00020485,-0.00016293,0.00012323,-0.000 01763,-0.00038644,-0.00273008,0.00012429,0.00017568,-0.00038506,0.0000 2175,-0.00003103,-0.00060233,-0.00003520,-0.03664997,0.04514705,0.0003 5085,0.00157330,-0.00059199,-0.00129618,0.00213072,0.00036348,0.000016 79,-0.00006734,0.00017011,-0.01476993,0.00167801,-0.05800064,-0.028628 82,0.00370788,0.00174216,-0.00074412,-0.00056526,0.00132401,0.00019555 ,-0.00044690,0.00000203,0.00013319,-0.00021749,0.00007481,-0.00237509, -0.00027542,-0.00422539,0.00073759,-0.00020485,-0.00029299,0.00048330, -0.00044577,0.00018892,-0.00025505,-0.00012429,0.00009451,-0.00001526, -0.00002976,-0.00004817,0.00005526,-0.00003520,0.00001437,0.02006969,- 0.00207353,0.05529883,0.00103588,0.00254094,-0.00198339,-0.00008048,0. 00029586,0.00120665,-0.00033089,-0.00124719,-0.00052694,-0.12414441,-0 .03057173,0.11563587,0.00942722,0.00527574,-0.01272978,-0.00042479,-0. 00036931,-0.00290974,-0.00024933,-0.00044048,-0.00002742,0.00019848,-0 .00001908,-0.00012545,0.00115432,0.00066253,0.00042661,0.00025817,-0.0 0016293,-0.00048330,0.00057109,-0.00033610,-0.00086275,0.00026713,-0.0 0020205,-0.00019555,-0.00002865,-0.00000305,-0.00001749,-0.00003193,0. 00017568,-0.00001526,-0.01215001,-0.00754967,0.02604223,0.12452821,-0. 00799356,-0.01062019,0.01288394,0.00163953,-0.00197023,-0.00256636,0.0 0037950,0.00235709,0.00163908,-0.02999905,-0.04224715,0.05969230,0.005 79215,0.00340682,-0.01398935,-0.00321481,0.00117635,-0.00016867,-0.000 44048,0.00085561,-0.00022995,-0.00010334,0.00003411,-0.00017119,0.0007 2357,-0.00397674,0.00053826,-0.00065324,0.00012323,0.00044577,-0.00033 610,0.00054079,-0.00036458,0.00029985,0.00138348,0.00044690,-0.0000030 5,-0.00029144,-0.00003774,0.00004092,-0.00038506,-0.00002976,0.0019172 6,0.00126432,-0.00460410,0.03195085,0.04834900,0.00001576,-0.00098319, 0.00071867,-0.00027711,0.00051145,-0.00009113,-0.00005544,-0.00041588, 0.00060732,0.11300697,0.04865376,-0.25279809,0.01669776,0.00869570,-0. 01881700,-0.00427141,-0.00242793,-0.00384436,0.00002742,0.00022995,0.0 0026386,-0.00000881,-0.00001483,0.00002857,-0.00016162,-0.00036743,0.0 0127138,0.00002213,0.00001763,0.00018892,0.00086275,0.00036458,-0.0013 2263,-0.00031837,0.00028314,0.00000203,-0.00001749,-0.00003774,-0.0000 0791,0.00004007,0.00002175,-0.00004817,-0.00212833,-0.00104642,0.00388 595,-0.12343429,-0.05348454,0.26996260||-0.00001214,-0.00001056,0.0000 0743,0.00001020,0.00006507,0.,-0.00001214,-0.00001056,-0.00000743,0.00 001214,0.00001056,0.00000743,-0.00001020,-0.00006507,0.,0.00001214,0.0 0001056,-0.00000743,0.00000419,0.00000445,0.00000460,0.00000757,-0.000 02746,0.,-0.00000757,0.00002746,0.,0.00000674,0.00000042,-0.00000362,- 0.00000419,-0.00000445,-0.00000460,-0.00000674,-0.00000042,0.00000362, 0.00000419,0.00000445,-0.00000460,-0.00000674,-0.00000042,-0.00000362, 0.00000674,0.00000042,0.00000362,-0.00000419,-0.00000445,0.00000460||| @ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 09:24:44 2015.